Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g16-c01-avx/g16/l1.exe "/rds/general/user/rzepa/home/run/10076100/Gau-1095033.inp" -scrdir="/rds/general/user/rzepa/home/run/10076100/" Entering Link 1 = /apps/gaussian/g16-c01-avx/g16/l1.exe PID= 1095035. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 28-Mar-2021 ****************************************** %nprocshared=20 Will use up to 20 processors via shared memory. %mem=84600MB %NoSave %Chk=/var/tmp/pbs.3291436.pbs/chk.chk %rwf=/var/tmp/pbs.3291436.pbs/rwf ---------------------------------------------------------------------- # IRC=(calcfc,recalc=5,maxcycle=40,maxpoints=500,tight,cartesian,lqa,s tepsize=10) pop(all) wb97xd scrf=(cpcm,solvent=water) def2svp ---------------------------------------------------------------------- 1/6=40,7=10,10=4,18=10,26=3,38=1,39=10,42=500,44=1,45=2,71=5,172=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=43,7=101,11=2,25=1,30=1,70=2101,71=2,72=1,74=-58,140=1/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1,96=-1/1; 7/10=1,25=1/1,2,3,16; 1/6=40,7=10,10=4,18=10,26=3,39=10,42=500,44=1,45=2,71=5/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=43,7=101,11=2,25=1,30=1,70=2105,71=2,72=1,74=-58,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/6=40,7=10,18=10,26=3,39=10,42=500,44=1,45=2,71=5/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1,96=-1/1; 99/5=20,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.22209 -0.73551 -0.3735 O 3.1187 -0.63779 -0.44303 C 3.02611 0.76684 -0.49294 H 3.96802 1.25821 -0.18972 H 2.7519 1.1341 -1.49764 H 2.23313 1.07824 0.20229 C -0.12762 -0.38348 -1.37354 H -0.51035 -0.60062 -2.38166 H 0.09767 0.68897 -1.31865 H 0.80191 -0.9477 -1.22183 O -2.25813 0.06402 -0.36538 H -1.97586 1.22094 -0.48745 H 3.72449 -0.93152 -1.13 O -0.52349 -0.51314 1.09381 C 0.55223 -1.32294 1.54995 H 0.88119 -0.91698 2.51672 H 0.19761 -2.34953 1.70831 H 1.40102 -1.31414 0.84912 C -1.60333 -2.20372 -0.36829 H -2.15974 -2.40552 -1.29452 H -0.73257 -2.87239 -0.34107 H -2.26126 -2.41332 0.48622 O -1.63333 2.38044 -0.4546 H -1.28086 2.62987 -1.31488 H -0.66063 2.20555 0.44377 O 0.06641 1.83102 1.18207 H -0.13378 2.2408 2.03114 H -0.25501 0.57151 1.18678 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 500 Step size = 0.100 bohr Integration scheme = LQA Initial Hessian = CalcFC Hessian evaluation = Analytic every 5 predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.222095 -0.735507 -0.373504 2 8 0 3.118705 -0.637792 -0.443030 3 6 0 3.026113 0.766842 -0.492940 4 1 0 3.968019 1.258206 -0.189717 5 1 0 2.751897 1.134101 -1.497636 6 1 0 2.233132 1.078243 0.202295 7 6 0 -0.127617 -0.383480 -1.373544 8 1 0 -0.510352 -0.600621 -2.381660 9 1 0 0.097671 0.688973 -1.318653 10 1 0 0.801915 -0.947699 -1.221835 11 8 0 -2.258132 0.064018 -0.365375 12 1 0 -1.975856 1.220943 -0.487450 13 1 0 3.724492 -0.931520 -1.129995 14 8 0 -0.523489 -0.513143 1.093814 15 6 0 0.552231 -1.322938 1.549951 16 1 0 0.881193 -0.916976 2.516719 17 1 0 0.197606 -2.349533 1.708309 18 1 0 1.401017 -1.314144 0.849122 19 6 0 -1.603327 -2.203716 -0.368292 20 1 0 -2.159738 -2.405524 -1.294517 21 1 0 -0.732569 -2.872393 -0.341073 22 1 0 -2.261258 -2.413316 0.486223 23 8 0 -1.633335 2.380442 -0.454599 24 1 0 -1.280862 2.629871 -1.314882 25 1 0 -0.660632 2.205549 0.443774 26 8 0 0.066410 1.831015 1.182068 27 1 0 -0.133777 2.240801 2.031144 28 1 0 -0.255008 0.571513 1.186781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.342456 0.000000 3 C 4.507614 1.408566 0.000000 4 H 5.562908 2.092919 1.104794 0.000000 5 H 4.533400 2.094360 1.104304 1.790253 0.000000 6 H 3.944594 2.036040 1.099609 1.787706 1.778202 7 C 1.523773 3.386611 3.470549 4.568458 3.257307 8 H 2.134821 4.114574 4.236012 5.321245 3.799082 9 H 2.159683 3.413747 3.043623 4.071624 2.697237 10 H 2.204836 2.463757 2.901378 3.994434 2.865726 11 O 1.308694 5.423001 5.332305 6.342074 5.246664 12 H 2.099722 5.423229 5.022542 5.951444 4.835252 13 H 5.007936 0.961861 1.943710 2.395481 2.312551 14 O 1.640280 3.955123 4.093388 4.995876 4.489674 15 C 2.681975 3.320872 3.828926 4.621294 4.490363 16 H 3.579125 3.720822 4.061277 4.645935 4.880727 17 H 2.992420 4.011376 4.749499 5.552864 5.379423 18 H 2.951330 2.253344 2.961852 3.779639 3.650486 19 C 1.516906 4.975469 5.501951 6.561760 5.602179 20 H 2.125182 5.631329 6.131842 7.224466 6.057587 21 H 2.192480 4.453779 5.234002 6.259415 5.434255 22 H 2.152681 5.741080 6.247276 7.262291 6.453804 23 O 3.144015 5.629543 4.931088 5.718806 4.676703 24 H 3.495056 5.549228 4.764084 5.540596 4.305098 25 H 3.103706 4.811901 4.066866 4.766884 4.069696 26 O 3.266050 4.248818 3.563420 4.175220 3.857246 27 H 3.978087 4.998647 4.304470 4.766807 4.690862 28 H 2.253452 3.937085 3.691256 4.494469 4.069898 6 7 8 9 10 6 H 0.000000 7 C 3.192653 0.000000 8 H 4.125785 1.099969 0.000000 9 H 2.650473 1.097234 1.778405 0.000000 10 H 2.860239 1.097901 1.785413 1.784384 0.000000 11 O 4.639219 2.399115 2.749888 2.617081 3.334813 12 H 4.267515 2.602945 3.008957 2.296389 3.599768 13 H 2.835189 3.898513 4.428325 3.976861 2.924065 14 O 3.305491 2.502276 3.476599 2.766029 2.703287 15 C 3.226031 3.145092 4.136229 3.533172 2.808192 16 H 3.341436 4.054191 5.102018 4.231200 3.739520 17 H 4.261583 3.670007 4.504192 4.290105 3.303948 18 H 2.614252 2.853612 3.821046 3.226521 2.186794 19 C 5.080870 2.549806 2.796097 3.487725 2.844521 20 H 5.802963 2.867826 2.675823 3.830455 3.301806 21 H 4.969723 2.761639 3.061752 3.785272 2.614350 22 H 5.698345 3.483015 3.817891 4.294918 3.801121 23 O 4.132408 3.278858 3.723089 2.569832 4.194712 24 H 4.130076 3.227026 3.488234 2.380641 4.140727 25 H 3.114964 3.207775 3.985002 2.445644 3.854382 26 O 2.494255 3.387151 4.352662 2.749336 3.747128 27 H 3.209126 4.298696 5.261969 3.699038 4.650153 28 H 2.723385 2.735599 3.764687 2.532860 3.037518 11 12 13 14 15 11 O 0.000000 12 H 1.197103 0.000000 13 H 6.112899 6.126983 0.000000 14 O 2.339089 2.759858 4.813077 0.000000 15 C 3.672910 4.124749 4.171158 1.421619 0.000000 16 H 4.373120 4.664596 4.624185 2.039821 1.098936 17 H 4.019458 4.721609 4.744013 2.066376 1.097603 18 H 4.094350 4.429036 3.076011 2.098856 1.100762 19 C 2.360381 3.446921 5.530310 2.482305 3.016928 20 H 2.640384 3.719736 6.068271 3.458691 4.076490 21 H 3.309145 4.280489 4.924914 2.769237 2.761792 22 H 2.619621 3.773239 6.374723 2.645688 3.199401 23 O 2.400865 1.209479 6.334948 3.464416 4.744465 24 H 2.905206 1.775596 6.145833 4.031621 5.214614 25 H 2.791574 1.888502 5.616695 2.798687 3.891643 26 O 3.304596 2.707458 5.134083 2.418853 3.212286 27 H 3.872283 3.282786 5.911232 2.935076 3.660927 28 H 2.584424 2.487192 4.843860 1.121251 2.091046 16 17 18 19 20 16 H 0.000000 17 H 1.781302 0.000000 18 H 1.791324 1.805112 0.000000 19 C 4.018933 2.752616 3.361475 0.000000 20 H 5.097897 3.818006 4.297124 1.099187 0.000000 21 H 3.820321 2.310536 2.897739 1.098221 1.778717 22 H 4.029510 2.746558 3.840851 1.098636 1.783648 23 O 5.101426 5.513908 4.955496 4.585069 4.887539 24 H 5.651174 6.009993 5.237427 4.935948 5.111560 25 H 4.052713 4.804622 4.099139 4.581456 5.150822 26 O 3.161743 4.215581 3.432791 4.633648 5.388643 27 H 3.352238 4.613588 4.048506 5.260285 6.062415 28 H 2.296799 3.001560 2.532219 3.455158 4.318285 21 22 23 24 25 21 H 0.000000 22 H 1.797794 0.000000 23 O 5.330717 4.925399 0.000000 24 H 5.614609 5.444161 0.962569 0.000000 25 H 5.138740 4.888529 1.335594 1.912486 0.000000 26 O 5.008031 4.890459 2.422742 2.947553 1.101791 27 H 5.668396 5.345443 2.906388 3.558521 1.672891 28 H 3.797748 3.664018 2.804663 3.398166 1.840289 26 27 28 26 O 0.000000 27 H 0.963810 0.000000 28 H 1.299876 1.874611 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1406319 0.7777522 0.6219872 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 663.3686793221 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 663.3480572625 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6427 LenP2D= 16995. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 2.01D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11024667. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1904. Iteration 1 A*A^-1 deviation from orthogonality is 4.39D-15 for 1914 1458. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1904. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1915 1459. Error on total polarization charges = 0.00739 SCF Done: E(RwB97XD) = -576.870737357 A.U. after 12 cycles NFock= 12 Conv=0.91D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6427 LenP2D= 16995. LDataN: DoStor=T MaxTD1= 5 Len= 102 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 29 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=733301550. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 81 vectors produced by pass 0 Test12= 9.41D-15 1.15D-09 XBig12= 9.74D-02 5.98D-02. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.41D-15 1.15D-09 XBig12= 1.72D-02 4.04D-02. 81 vectors produced by pass 2 Test12= 9.41D-15 1.15D-09 XBig12= 4.16D-04 3.03D-03. 81 vectors produced by pass 3 Test12= 9.41D-15 1.15D-09 XBig12= 3.14D-06 1.78D-04. 81 vectors produced by pass 4 Test12= 9.41D-15 1.15D-09 XBig12= 1.59D-08 1.81D-05. 81 vectors produced by pass 5 Test12= 9.41D-15 1.15D-09 XBig12= 7.44D-11 8.63D-07. 53 vectors produced by pass 6 Test12= 9.41D-15 1.15D-09 XBig12= 3.34D-13 5.20D-08. 7 vectors produced by pass 7 Test12= 9.41D-15 1.15D-09 XBig12= 1.30D-15 3.06D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 546 with 87 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.29316 -19.25836 -19.25421 -19.21376 -19.20939 Alpha occ. eigenvalues -- -10.40447 -10.34523 -10.33337 -10.28973 -10.28598 Alpha occ. eigenvalues -- -1.15613 -1.11098 -1.09164 -1.08837 -1.02968 Alpha occ. eigenvalues -- -0.85290 -0.79227 -0.78278 -0.76595 -0.66657 Alpha occ. eigenvalues -- -0.63029 -0.62453 -0.60280 -0.59445 -0.57006 Alpha occ. eigenvalues -- -0.55042 -0.53003 -0.52497 -0.52133 -0.51036 Alpha occ. eigenvalues -- -0.49625 -0.49006 -0.47575 -0.46640 -0.45181 Alpha occ. eigenvalues -- -0.44503 -0.42840 -0.41342 -0.40702 -0.38251 Alpha occ. eigenvalues -- -0.36955 -0.36028 -0.35453 -0.32895 Alpha virt. eigenvalues -- 0.12752 0.14454 0.15125 0.16136 0.16980 Alpha virt. eigenvalues -- 0.18787 0.20453 0.20880 0.21564 0.21885 Alpha virt. eigenvalues -- 0.22561 0.22841 0.24265 0.25433 0.26609 Alpha virt. eigenvalues -- 0.26974 0.28002 0.30182 0.31311 0.33053 Alpha virt. eigenvalues -- 0.35063 0.36792 0.38966 0.41826 0.46783 Alpha virt. eigenvalues -- 0.49760 0.53281 0.54285 0.55054 0.55886 Alpha virt. eigenvalues -- 0.57218 0.58065 0.59564 0.60718 0.62336 Alpha virt. eigenvalues -- 0.63435 0.65393 0.67267 0.68175 0.68862 Alpha virt. eigenvalues -- 0.70800 0.71975 0.72564 0.73036 0.73948 Alpha virt. eigenvalues -- 0.75285 0.75532 0.75891 0.76602 0.77034 Alpha virt. eigenvalues -- 0.78615 0.79218 0.80000 0.80165 0.81175 Alpha virt. eigenvalues -- 0.83587 0.84931 0.86659 0.88645 0.97945 Alpha virt. eigenvalues -- 0.99294 1.01001 1.04221 1.06294 1.08438 Alpha virt. eigenvalues -- 1.10527 1.11717 1.12189 1.13671 1.16475 Alpha virt. eigenvalues -- 1.17705 1.18656 1.21660 1.24040 1.27281 Alpha virt. eigenvalues -- 1.30375 1.31599 1.32977 1.36784 1.37610 Alpha virt. eigenvalues -- 1.40050 1.43100 1.43681 1.46621 1.48262 Alpha virt. eigenvalues -- 1.52380 1.53345 1.55129 1.56773 1.57612 Alpha virt. eigenvalues -- 1.58304 1.60889 1.62354 1.63288 1.63794 Alpha virt. eigenvalues -- 1.66135 1.67273 1.70323 1.71376 1.72658 Alpha virt. eigenvalues -- 1.75759 1.79070 1.82145 1.82455 1.84446 Alpha virt. eigenvalues -- 1.85464 1.86098 1.87008 1.88049 1.88478 Alpha virt. eigenvalues -- 1.88716 1.90740 1.91898 1.92260 1.92830 Alpha virt. eigenvalues -- 1.95171 1.95932 1.96629 1.99654 2.01531 Alpha virt. eigenvalues -- 2.02652 2.03395 2.05564 2.08046 2.09159 Alpha virt. eigenvalues -- 2.11054 2.12327 2.17388 2.21836 2.24646 Alpha virt. eigenvalues -- 2.26444 2.27268 2.27848 2.28704 2.29473 Alpha virt. eigenvalues -- 2.32277 2.34208 2.42822 2.44922 2.45562 Alpha virt. eigenvalues -- 2.48204 2.49588 2.50549 2.51405 2.56979 Alpha virt. eigenvalues -- 2.62901 2.64335 2.66421 2.72314 2.74723 Alpha virt. eigenvalues -- 2.76081 2.82817 2.85110 2.86872 2.89197 Alpha virt. eigenvalues -- 2.90209 2.91797 2.93989 2.95709 2.99689 Alpha virt. eigenvalues -- 3.00543 3.01726 3.03400 3.04195 3.06450 Alpha virt. eigenvalues -- 3.09388 3.13489 3.16512 3.17143 3.19656 Alpha virt. eigenvalues -- 3.21520 3.23926 3.25071 3.26991 3.31371 Alpha virt. eigenvalues -- 3.33766 3.37394 3.41253 3.44689 3.58717 Alpha virt. eigenvalues -- 3.68575 3.78695 3.86089 3.98532 4.05204 Alpha virt. eigenvalues -- 4.13202 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.679815 0.000061 0.000053 0.000001 0.000066 -0.000929 2 O 0.000061 7.771725 0.290825 -0.025983 -0.026414 -0.031367 3 C 0.000053 0.290825 4.493337 0.393615 0.401738 0.371127 4 H 0.000001 -0.025983 0.393615 0.659929 -0.035259 -0.024322 5 H 0.000066 -0.026414 0.401738 -0.035259 0.660099 -0.029334 6 H -0.000929 -0.031367 0.371127 -0.024322 -0.029334 0.648057 7 C 0.415431 -0.011457 0.003363 -0.000077 0.001350 0.001003 8 H -0.015060 0.000191 -0.000115 -0.000002 -0.000008 0.000175 9 H -0.000892 -0.001535 0.001217 -0.000222 0.001654 0.002038 10 H -0.004663 0.033770 -0.004719 0.001191 -0.005094 -0.002548 11 O 0.464032 -0.000000 0.000004 0.000000 0.000002 -0.000018 12 H -0.031161 -0.000001 0.000045 0.000000 0.000004 -0.000143 13 H -0.000006 0.327689 -0.023052 -0.004869 -0.007888 0.008250 14 O 0.101013 0.000111 -0.000556 0.000005 0.000017 0.001991 15 C -0.022493 -0.017110 0.000308 -0.000198 -0.000444 0.007801 16 H 0.002930 0.000149 -0.000115 0.000004 0.000010 0.000144 17 H -0.007795 0.000300 -0.000031 0.000003 -0.000001 0.000085 18 H -0.000126 0.046678 -0.003924 0.000505 0.001732 -0.011356 19 C 0.350935 0.000022 -0.000000 0.000001 -0.000001 -0.000010 20 H -0.007990 0.000000 -0.000000 -0.000000 0.000000 -0.000000 21 H -0.006306 -0.000108 0.000005 -0.000001 0.000000 0.000011 22 H 0.000085 -0.000000 0.000000 -0.000000 -0.000000 -0.000001 23 O 0.010567 0.000000 -0.000035 -0.000001 -0.000047 0.000069 24 H -0.000695 0.000000 0.000013 0.000001 -0.000017 -0.000100 25 H 0.004208 0.000003 -0.000033 0.000006 0.000027 0.000082 26 O 0.000824 0.000030 -0.010984 0.000115 0.000033 0.037096 27 H -0.000433 -0.000003 0.000357 -0.000010 0.000002 -0.001343 28 H 0.001788 0.000063 0.001333 -0.000001 -0.000066 -0.003535 7 8 9 10 11 12 1 C 0.415431 -0.015060 -0.000892 -0.004663 0.464032 -0.031161 2 O -0.011457 0.000191 -0.001535 0.033770 -0.000000 -0.000001 3 C 0.003363 -0.000115 0.001217 -0.004719 0.000004 0.000045 4 H -0.000077 -0.000002 -0.000222 0.001191 0.000000 0.000000 5 H 0.001350 -0.000008 0.001654 -0.005094 0.000002 0.000004 6 H 0.001003 0.000175 0.002038 -0.002548 -0.000018 -0.000143 7 C 4.764883 0.375820 0.344027 0.339299 -0.065551 0.000447 8 H 0.375820 0.613129 -0.016867 -0.012198 0.001225 0.000276 9 H 0.344027 -0.016867 0.658335 -0.019926 -0.008594 -0.002591 10 H 0.339299 -0.012198 -0.019926 0.636504 0.004266 -0.000144 11 O -0.065551 0.001225 -0.008594 0.004266 8.035938 0.199700 12 H 0.000447 0.000276 -0.002591 -0.000144 0.199700 0.396428 13 H 0.000035 -0.000005 0.000034 0.000287 0.000000 0.000000 14 O -0.045813 0.004654 -0.004802 0.000108 -0.058171 0.003041 15 C 0.002221 0.000021 -0.000160 -0.001726 0.001866 -0.000261 16 H -0.000356 0.000018 -0.000008 0.000137 -0.000155 -0.000000 17 H -0.000976 0.000061 0.000025 0.000076 0.000100 -0.000025 18 H 0.001302 -0.000674 -0.000191 0.000664 -0.000060 0.000017 19 C -0.110539 -0.003292 0.008645 -0.000544 -0.073439 0.000684 20 H -0.003890 0.002033 -0.000097 -0.000422 0.002012 0.000108 21 H -0.000269 -0.000614 0.000239 0.000826 0.003929 0.000012 22 H 0.010269 -0.000197 -0.000419 -0.000367 0.003674 -0.000046 23 O -0.011398 -0.000116 0.026744 0.000268 -0.091304 0.217895 24 H -0.000234 0.000039 0.004878 0.000099 0.006190 -0.014242 25 H -0.002438 -0.000006 -0.000393 -0.000066 0.008266 -0.021111 26 O -0.001897 0.000078 0.002216 0.000086 -0.001417 0.009521 27 H 0.000219 -0.000005 -0.000194 0.000002 -0.000111 -0.000128 28 H -0.003034 -0.000380 0.002203 -0.000454 0.005800 0.001882 13 14 15 16 17 18 1 C -0.000006 0.101013 -0.022493 0.002930 -0.007795 -0.000126 2 O 0.327689 0.000111 -0.017110 0.000149 0.000300 0.046678 3 C -0.023052 -0.000556 0.000308 -0.000115 -0.000031 -0.003924 4 H -0.004869 0.000005 -0.000198 0.000004 0.000003 0.000505 5 H -0.007888 0.000017 -0.000444 0.000010 -0.000001 0.001732 6 H 0.008250 0.001991 0.007801 0.000144 0.000085 -0.011356 7 C 0.000035 -0.045813 0.002221 -0.000356 -0.000976 0.001302 8 H -0.000005 0.004654 0.000021 0.000018 0.000061 -0.000674 9 H 0.000034 -0.004802 -0.000160 -0.000008 0.000025 -0.000191 10 H 0.000287 0.000108 -0.001726 0.000137 0.000076 0.000664 11 O 0.000000 -0.058171 0.001866 -0.000155 0.000100 -0.000060 12 H 0.000000 0.003041 -0.000261 -0.000000 -0.000025 0.000017 13 H 0.501845 -0.000011 0.000748 -0.000012 -0.000017 -0.003192 14 O -0.000011 8.148278 0.250953 -0.019550 -0.026152 -0.030011 15 C 0.000748 0.250953 4.521558 0.400600 0.399336 0.371506 16 H -0.000012 -0.019550 0.400600 0.596866 -0.019144 -0.020246 17 H -0.000017 -0.026152 0.399336 -0.019144 0.608364 -0.027444 18 H -0.003192 -0.030011 0.371506 -0.020246 -0.027444 0.617326 19 C -0.000006 -0.044904 -0.002549 -0.000009 0.010439 -0.003727 20 H 0.000000 0.004032 0.000139 0.000014 -0.000371 0.000068 21 H 0.000006 -0.001002 0.002696 0.000176 -0.000122 -0.000597 22 H 0.000000 -0.000613 -0.000830 -0.000159 -0.000628 0.000597 23 O 0.000000 -0.000652 -0.000005 0.000012 0.000000 -0.000007 24 H -0.000000 0.000010 0.000002 -0.000001 -0.000000 0.000001 25 H -0.000000 0.004144 -0.000048 -0.000145 0.000038 -0.000035 26 O -0.000004 -0.079628 0.002523 0.002496 -0.000215 -0.000380 27 H 0.000000 0.003617 -0.000318 0.000152 0.000024 -0.000052 28 H 0.000001 0.194603 -0.011434 -0.006815 0.001946 0.003922 19 20 21 22 23 24 1 C 0.350935 -0.007990 -0.006306 0.000085 0.010567 -0.000695 2 O 0.000022 0.000000 -0.000108 -0.000000 0.000000 0.000000 3 C -0.000000 -0.000000 0.000005 0.000000 -0.000035 0.000013 4 H 0.000001 -0.000000 -0.000001 -0.000000 -0.000001 0.000001 5 H -0.000001 0.000000 0.000000 -0.000000 -0.000047 -0.000017 6 H -0.000010 -0.000000 0.000011 -0.000001 0.000069 -0.000100 7 C -0.110539 -0.003890 -0.000269 0.010269 -0.011398 -0.000234 8 H -0.003292 0.002033 -0.000614 -0.000197 -0.000116 0.000039 9 H 0.008645 -0.000097 0.000239 -0.000419 0.026744 0.004878 10 H -0.000544 -0.000422 0.000826 -0.000367 0.000268 0.000099 11 O -0.073439 0.002012 0.003929 0.003674 -0.091304 0.006190 12 H 0.000684 0.000108 0.000012 -0.000046 0.217895 -0.014242 13 H -0.000006 0.000000 0.000006 0.000000 0.000000 -0.000000 14 O -0.044904 0.004032 -0.001002 -0.000613 -0.000652 0.000010 15 C -0.002549 0.000139 0.002696 -0.000830 -0.000005 0.000002 16 H -0.000009 0.000014 0.000176 -0.000159 0.000012 -0.000001 17 H 0.010439 -0.000371 -0.000122 -0.000628 0.000000 -0.000000 18 H -0.003727 0.000068 -0.000597 0.000597 -0.000007 0.000001 19 C 4.778471 0.378590 0.366193 0.357527 -0.000075 0.000091 20 H 0.378590 0.599270 -0.016066 -0.013099 -0.000002 -0.000003 21 H 0.366193 -0.016066 0.628502 -0.020277 0.000012 -0.000007 22 H 0.357527 -0.013099 -0.020277 0.615852 0.000009 -0.000004 23 O -0.000075 -0.000002 0.000012 0.000009 7.945708 0.317129 24 H 0.000091 -0.000003 -0.000007 -0.000004 0.317129 0.510211 25 H 0.000261 -0.000013 -0.000022 -0.000012 0.162508 -0.010375 26 O -0.000002 0.000006 -0.000003 -0.000005 -0.082645 0.003473 27 H -0.000007 -0.000001 0.000002 0.000000 0.002821 -0.000186 28 H 0.002972 -0.000078 -0.000235 0.000108 0.003867 -0.000343 25 26 27 28 1 C 0.004208 0.000824 -0.000433 0.001788 2 O 0.000003 0.000030 -0.000003 0.000063 3 C -0.000033 -0.010984 0.000357 0.001333 4 H 0.000006 0.000115 -0.000010 -0.000001 5 H 0.000027 0.000033 0.000002 -0.000066 6 H 0.000082 0.037096 -0.001343 -0.003535 7 C -0.002438 -0.001897 0.000219 -0.003034 8 H -0.000006 0.000078 -0.000005 -0.000380 9 H -0.000393 0.002216 -0.000194 0.002203 10 H -0.000066 0.000086 0.000002 -0.000454 11 O 0.008266 -0.001417 -0.000111 0.005800 12 H -0.021111 0.009521 -0.000128 0.001882 13 H -0.000000 -0.000004 0.000000 0.000001 14 O 0.004144 -0.079628 0.003617 0.194603 15 C -0.000048 0.002523 -0.000318 -0.011434 16 H -0.000145 0.002496 0.000152 -0.006815 17 H 0.000038 -0.000215 0.000024 0.001946 18 H -0.000035 -0.000380 -0.000052 0.003922 19 C 0.000261 -0.000002 -0.000007 0.002972 20 H -0.000013 0.000006 -0.000001 -0.000078 21 H -0.000022 -0.000003 0.000002 -0.000235 22 H -0.000012 -0.000005 0.000000 0.000108 23 O 0.162508 -0.082645 0.002821 0.003867 24 H -0.010375 0.003473 -0.000186 -0.000343 25 H 0.415279 0.234497 -0.006650 -0.013374 26 O 0.234497 7.752817 0.320703 0.181171 27 H -0.006650 0.320703 0.479520 -0.003398 28 H -0.013374 0.181171 -0.003398 0.377156 Mulliken charges: 1 1 C 0.066743 2 O -0.357637 3 C 0.086224 4 H 0.035568 5 H 0.037838 6 H 0.027078 7 C -0.001737 8 H 0.051818 9 H 0.004637 10 H 0.035287 11 O -0.438185 12 H 0.239791 13 H 0.200168 14 O -0.404712 15 C 0.095297 16 H 0.063004 17 H 0.062123 18 H 0.057705 19 C -0.015726 20 H 0.055760 21 H 0.043021 22 H 0.048539 23 O -0.501322 24 H 0.184070 25 H 0.225402 26 O -0.370505 27 H 0.205420 28 H 0.264332 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.066743 2 O -0.157469 3 C 0.186708 7 C 0.090005 11 O -0.198394 14 O -0.140380 15 C 0.278129 19 C 0.131593 23 O -0.317253 26 O 0.060317 APT charges: 1 1 C -0.578796 2 O -0.976381 3 C -0.593780 4 H 0.681724 5 H 0.220186 6 H -0.180325 7 C -0.560415 8 H 0.458530 9 H 0.072836 10 H 0.154239 11 O -0.139170 12 H 0.039322 13 H 0.906440 14 O -0.216588 15 C -0.737351 16 H 0.440141 17 H 0.477228 18 H 0.086665 19 C -0.754570 20 H 0.491730 21 H 0.234454 22 H 0.395254 23 O -0.526814 24 H 0.411392 25 H 0.141595 26 O -0.869659 27 H 0.764512 28 H 0.157601 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.578796 2 O -0.069941 3 C 0.127805 7 C 0.125189 11 O -0.099849 14 O -0.058987 15 C 0.266683 19 C 0.366868 23 O -0.115422 26 O 0.036448 Electronic spatial extent (au): = 2100.0926 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.9310 Y= -1.5101 Z= -0.2558 Tot= 6.1256 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.8735 YY= -61.2153 ZZ= -52.7833 XY= 4.3644 XZ= -5.0079 YZ= 1.5308 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.5828 YY= 0.0754 ZZ= 8.5074 XY= 4.3644 XZ= -5.0079 YZ= 1.5308 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 75.0893 YYY= 3.5468 ZZZ= 13.7274 XYY= 9.3757 XXY= -9.8821 XXZ= -19.1910 XZZ= 5.5011 YZZ= 16.4944 YYZ= 5.2823 XYZ= 0.9178 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1201.2088 YYYY= -824.5423 ZZZZ= -374.4534 XXXY= -9.6326 XXXZ= -103.9262 YYYX= 3.6979 YYYZ= 6.0494 ZZZX= -2.9600 ZZZY= 23.1081 XXYY= -368.4506 XXZZ= -254.3104 YYZZ= -157.0222 XXYZ= 22.3032 YYXZ= -5.7255 ZZXY= -26.0226 N-N= 6.633480572625D+02 E-N=-2.679370812919D+03 KE= 5.716617819143D+02 Atomic contributions to Alpha molecular orbitals: Alpha occ 1 OE=-19.293 is O14-s=0.9983 Alpha occ 2 OE=-19.258 is O2-s=0.9995 Alpha occ 3 OE=-19.254 is O26-s=0.9997 Alpha occ 4 OE=-19.214 is O23-s=0.9997 Alpha occ 5 OE=-19.209 is O11-s=0.9976 Alpha occ 6 OE=-10.404 is C1-s=0.9978 Alpha occ 7 OE=-10.345 is C15-s=0.9993 Alpha occ 8 OE=-10.333 is C3-s=0.9995 Alpha occ 9 OE=-10.290 is C19-s=0.9989 Alpha occ 10 OE=-10.286 is C7-s=0.9983 Alpha occ 11 OE=-1.156 is O14-s=0.5744 Alpha occ 12 OE=-1.111 is O2-s=0.7112 Alpha occ 13 OE=-1.092 is O26-s=0.5580 O11-s=0.1445 Alpha occ 14 OE=-1.088 is O11-s=0.3522 O14-s=0.1749 O23-s=0.1127 Alpha occ 15 OE=-1.030 is O23-s=0.6289 H24-s=0.1057 Alpha occ 16 OE=-0.853 is C19-s=0.1992 C1-s=0.1785 C7-s=0.1619 C1-p=0.1012 Alpha occ 17 OE=-0.792 is C19-s=0.1928 C7-s=0.1655 C1-p=0.1360 Alpha occ 18 OE=-0.783 is C15-s=0.2972 O14-p=0.1200 C7-s=0.1055 Alpha occ 19 OE=-0.766 is C3-s=0.4068 O2-p=0.1519 H6-s=0.1071 Alpha occ 20 OE=-0.667 is O14-p=0.2307 Alpha occ 21 OE=-0.630 is O26-p=0.1955 O14-p=0.1499 Alpha occ 22 OE=-0.625 is O26-p=0.2078 O23-p=0.1735 Alpha occ 23 OE=-0.603 is O2-p=0.1584 O26-p=0.1104 O14-p=0.1068 Alpha occ 24 OE=-0.594 is O2-p=0.2438 C3-p=0.1481 Alpha occ 25 OE=-0.570 is C7-p=0.1703 C1-p=0.1553 O14-p=0.1005 Alpha occ 26 OE=-0.550 is C15-p=0.2439 O14-p=0.1964 Alpha occ 27 OE=-0.530 is C1-p=0.1272 C7-p=0.1247 O23-p=0.1060 Alpha occ 28 OE=-0.525 is O26-p=0.1694 Alpha occ 29 OE=-0.521 is C3-p=0.3427 O2-p=0.1967 H4-s=0.1424 Alpha occ 30 OE=-0.510 is C3-p=0.3123 O2-p=0.2597 H6-s=0.1722 Alpha occ 31 OE=-0.496 is C19-p=0.2410 O26-p=0.1173 Alpha occ 32 OE=-0.490 is C15-p=0.2923 H16-s=0.1572 Alpha occ 33 OE=-0.476 is C19-p=0.2019 H20-s=0.1090 Alpha occ 34 OE=-0.466 is C7-p=0.2699 C19-p=0.1785 H8-s=0.1450 H20-s=0.1057 Alpha occ 35 OE=-0.452 is O26-p=0.2423 O11-p=0.1307 Alpha occ 36 OE=-0.445 is C7-p=0.2361 C19-p=0.2012 H9-s=0.1758 H22-s=0.1311 Alpha occ 37 OE=-0.428 is O23-p=0.2209 O2-p=0.1326 Alpha occ 38 OE=-0.413 is O2-p=0.1913 O23-p=0.1808 C3-p=0.1223 O26-p=0.1048 Alpha occ 39 OE=-0.407 is O26-p=0.3615 O14-p=0.2120 Alpha occ 40 OE=-0.383 is O14-p=0.4314 O26-p=0.1587 Alpha occ 41 OE=-0.370 is O23-p=0.6419 O26-p=0.2084 Alpha occ 42 OE=-0.360 is O2-p=0.6306 Alpha occ 43 OE=-0.355 is O11-p=0.5466 O14-p=0.1141 Alpha occ 44 OE=-0.329 is O11-p=0.4918 O23-p=0.2651 Alpha vir 45 OE=0.128 is H27-s=0.1716 H8-s=0.1064 C3-s=-0.1007 Alpha vir 46 OE=0.145 is C1-p=0.2825 H13-s=0.1375 H20-s=0.1105 Alpha vir 47 OE=0.151 is H13-s=0.3629 H27-s=0.1618 Alpha vir 48 OE=0.161 is H21-s=0.2737 H17-s=0.2242 C19-s=-0.1957 H22-s=0.1784 H20-s=0.1173 H5-s=0.1156 Alpha vir 49 OE=0.170 is H27-s=0.2237 H16-s=0.2027 H24-s=0.1896 H9-s=0.1478 H8-s=0.1215 Alpha vir 50 OE=0.188 is H4-s=0.3150 H5-s=0.1750 H24-s=0.1621 H22-s=0.1165 Alpha vir 51 OE=0.205 is H17-s=0.2320 H22-s=0.1856 H16-s=0.1481 C15-s=-0.1111 H24-s=0.1081 H27-s=0.1044 Alpha vir 52 OE=0.209 is H16-s=0.2485 H8-s=0.1860 H17-s=0.1480 H22-s=0.1242 Alpha vir 53 OE=0.216 is H21-s=0.3356 H16-s=0.2139 H4-s=0.1830 Alpha vir 54 OE=0.219 is H5-s=0.2724 H4-s=0.2030 Alpha vir 55 OE=0.226 is H8-s=0.2375 C15-p=0.1337 H4-s=0.1141 H17-s=0.1129 Alpha vir 56 OE=0.228 is H20-s=0.4109 C15-p=0.2585 Alpha vir 57 OE=0.243 is H20-s=0.1607 C1-p=0.1220 H6-s=0.1179 H22-s=0.1005 Alpha vir 58 OE=0.254 is H6-s=0.2393 H18-s=0.1719 H8-s=0.1166 H9-s=0.1130 Alpha vir 59 OE=0.266 is H10-s=0.3301 H21-s=0.1393 H18-s=0.1180 Alpha vir 60 OE=0.270 is H9-s=0.4450 H6-s=0.1117 H22-s=0.1008 Alpha vir 61 OE=0.280 is C3-p=0.4172 C19-p=0.1551 C7-p=0.1116 Alpha vir 62 OE=0.302 is C19-p=0.3168 C7-p=0.1697 C3-p=0.1433 Alpha vir 63 OE=0.313 is H18-s=0.3823 C19-p=0.1284 H10-s=0.1095 C15-p=0.1006 Alpha vir 64 OE=0.331 is H12-s=0.3909 C7-p=0.1822 Alpha vir 65 OE=0.351 is H25-s=0.2680 C1-p=0.1620 C7-p=0.1324 C1-s=0.1200 H12-s=0.1150 Alpha vir 66 OE=0.368 is H25-s=0.4491 H28-s=0.1929 C1-p=0.1106 Alpha vir 67 OE=0.390 is H28-s=0.6895 H25-s=0.2697 Alpha vir 68 OE=0.418 is C1-p=0.4008 H12-s=0.3789 Alpha vir 69 OE=0.468 is C7-p=0.2681 C19-p=0.1532 C15-p=0.1054 Alpha vir 70 OE=0.498 is C3-p=0.1902 C15-p=0.1826 Alpha vir 71 OE=0.533 is C7-p=0.1716 C3-p=0.1486 Alpha vir 72 OE=0.543 is C15-p=0.3707 Alpha vir 73 OE=0.551 is H12-s=0.1696 C3-p=0.1583 H25-s=0.1366 H28-s=0.1182 Alpha vir 74 OE=0.559 is C19-p=0.3418 C15-p=0.1031 Alpha vir 75 OE=0.572 is C3-p=0.4467 C7-p=0.1090 Alpha vir 76 OE=0.581 is C3-p=0.1631 C15-p=0.1552 C7-p=0.1314 Alpha vir 77 OE=0.596 is C7-p=0.1592 C1-p=0.1310 C19-p=0.1305 C3-p=0.1139 Alpha vir 78 OE=0.607 is C15-p=0.1292 C1-s=0.1281 H28-s=0.1150 Alpha vir 79 OE=0.623 is C1-p=0.2142 Alpha vir 80 OE=0.634 is C1-p=0.2974 C1-s=0.2210 Alpha vir 81 OE=0.654 is H25-s=0.1641 H28-s=0.1513 H27-s=0.1149 Alpha vir 82 OE=0.673 is C1-p=0.3463 H12-s=0.1117 C1-s=0.1093 Alpha vir 83 OE=0.682 is C1-p=0.2603 H13-s=0.1174 Alpha vir 84 OE=0.689 is H13-s=0.1925 C1-p=0.1898 C3-p=0.1233 Alpha vir 85 OE=0.708 is H16-s=0.1748 H20-s=0.1312 C1-s=0.1004 Alpha vir 86 OE=0.720 is C15-p=0.1088 Alpha vir 87 OE=0.726 is H24-s=0.1897 Alpha vir 88 OE=0.730 is C19-s=0.3166 C15-p=0.1186 Alpha vir 89 OE=0.739 is C7-p=0.1522 C15-p=0.1400 H24-s=0.1066 C19-p=0.1009 Alpha vir 90 OE=0.753 is C3-s=0.2290 C3-p=0.1733 C1-s=0.1115 Alpha vir 91 OE=0.755 is C15-p=0.3886 C15-s=0.2404 C19-s=0.1500 H16-s=-0.1132 Alpha vir 92 OE=0.759 is C1-p=0.1836 C3-s=0.1342 C19-p=0.1190 Alpha vir 93 OE=0.766 is C19-p=0.1937 C3-s=0.1701 C15-s=0.1610 C7-p=0.1460 Alpha vir 94 OE=0.770 is C19-p=0.1726 C1-s=0.1657 C3-p=0.1250 C1-p=0.1219 Alpha vir 95 OE=0.786 is C3-s=0.2395 C7-p=0.2317 C3-p=0.2076 C19-p=0.1934 H4-s=-0.1410 Alpha vir 96 OE=0.792 is C3-p=0.2678 C15-s=0.1702 C19-p=0.1684 H6-s=0.1414 Alpha vir 97 OE=0.800 is C1-p=0.3474 C19-p=0.2969 C7-p=0.1958 H8-s=-0.1022 Alpha vir 98 OE=0.802 is C15-p=0.2123 C19-p=0.1289 C1-p=0.1035 Alpha vir 99 OE=0.812 is H18-s=0.1607 C19-s=0.1389 C7-p=0.1379 C15-p=0.1328 Alpha vir 100 OE=0.836 is C7-p=0.2779 C7-s=0.1938 Alpha vir 101 OE=0.849 is H10-s=0.1949 H18-s=0.1659 C7-p=0.1612 Alpha vir 102 OE=0.867 is C3-s=0.2620 C15-p=0.1531 C7-p=0.1442 C15-s=0.1434 Alpha vir 103 OE=0.886 is H6-s=0.1978 C19-s=0.1521 C7-p=0.1095 C3-p=0.1078 Alpha vir 104 OE=0.979 is C19-s=0.2615 O14-p=0.1266 C7-s=0.1155 Alpha vir 105 OE=0.993 is O23-p=0.2094 C7-s=0.1902 C1-s=0.1366 Alpha vir 106 OE=1.010 is C7-s=0.2572 C15-s=0.1162 Alpha vir 107 OE=1.042 is O23-p=0.3907 O26-p=0.1095 Alpha vir 108 OE=1.063 is O2-p=0.2660 O26-p=0.1308 O23-p=0.1092 Alpha vir 109 OE=1.084 is O2-p=0.2143 O23-p=0.1922 O11-p=0.1463 O26-p=0.1136 Alpha vir 110 OE=1.105 is O26-p=0.4089 O26-s=0.1043 Alpha vir 111 OE=1.117 is O2-p=0.2000 C7-s=0.1381 O11-p=0.1105 O26-p=0.1030 Alpha vir 112 OE=1.122 is O26-p=0.3768 O11-p=0.1699 O23-p=0.1113 O23-s=0.1086 Alpha vir 113 OE=1.137 is O2-p=0.2031 O11-p=0.1609 O26-p=0.1492 Alpha vir 114 OE=1.165 is O23-p=0.1470 O11-p=0.1186 Alpha vir 115 OE=1.177 is O23-p=0.1760 O26-p=0.1283 Alpha vir 116 OE=1.187 is O23-p=0.1694 O14-p=0.1339 O11-p=0.1327 O26-p=0.1001 Alpha vir 117 OE=1.217 is O2-p=0.3868 Alpha vir 118 OE=1.240 is O23-p=0.1448 O14-p=0.1441 Alpha vir 119 OE=1.273 is O11-p=0.1721 O23-p=0.1187 Alpha vir 120 OE=1.304 is O11-p=0.1600 O14-p=0.1327 Alpha vir 121 OE=1.316 is C3-d=0.1906 H4-p=0.1624 O2-p=0.1606 H13-p=0.1324 H5-p=0.1291 Alpha vir 122 OE=1.330 is O26-p=0.1319 Alpha vir 123 OE=1.368 is O23-p=0.1025 Alpha vir 124 OE=1.376 is H25-p=0.1345 O11-p=0.1313 H28-p=0.1239 Alpha vir 125 OE=1.400 is O11-p=0.1955 O11-s=0.1136 Alpha vir 126 OE=1.431 is O14-p=0.1382 H25-p=0.1302 Alpha vir 127 OE=1.437 is O11-p=0.1481 H27-p=0.1225 Alpha vir 128 OE=1.466 is O2-p=0.2067 O2-s=0.1448 Alpha vir 129 OE=1.483 is H24-p=0.1342 Alpha vir 130 OE=1.524 is O2-s=0.2314 O2-p=0.1362 Alpha vir 131 OE=1.533 is O26-s=0.1152 Alpha vir 132 OE=1.551 is H13-p=0.1407 H27-p=0.1014 Alpha vir 133 OE=1.568 is H13-p=0.2125 O14-s=0.1322 Alpha vir 134 OE=1.576 is H13-p=0.1925 Alpha vir 135 OE=1.583 is H24-p=0.1112 Alpha vir 136 OE=1.609 is H22-p=0.1371 H21-p=0.1262 Alpha vir 137 OE=1.624 is H5-p=0.1551 H6-p=0.1546 H4-p=0.1338 H16-p=0.1304 H18-p=0.1051 Alpha vir 138 OE=1.633 is H4-p=0.1249 H5-p=0.1082 H6-p=0.1048 Alpha vir 139 OE=1.638 is H20-p=0.2227 H21-p=0.1501 H22-p=0.1193 Alpha vir 140 OE=1.661 is H9-p=0.1477 H10-p=0.1333 H8-p=0.1100 Alpha vir 141 OE=1.673 is H12-p=0.1578 Alpha vir 142 OE=1.703 is H21-p=0.0838 Alpha vir 143 OE=1.714 is O2-s=0.1376 H13-p=0.1230 O2-p=0.1217 Alpha vir 144 OE=1.727 is H27-p=0.1578 O14-p=0.1158 Alpha vir 145 OE=1.758 is C1-d=0.3444 O14-s=0.1292 Alpha vir 146 OE=1.791 is C1-d=0.1446 O14-p=0.1051 Alpha vir 147 OE=1.821 is H24-p=0.0641 Alpha vir 148 OE=1.825 is C1-d=0.1046 Alpha vir 149 OE=1.844 is H4-p=0.2200 H6-p=0.1570 H5-p=0.1129 Alpha vir 150 OE=1.855 is H10-p=0.1190 H8-p=0.1137 Alpha vir 151 OE=1.861 is H20-p=0.1076 Alpha vir 152 OE=1.870 is H12-p=0.1835 Alpha vir 153 OE=1.880 is H18-p=0.0965 Alpha vir 154 OE=1.885 is H6-p=0.0754 Alpha vir 155 OE=1.887 is H6-p=0.0819 Alpha vir 156 OE=1.907 is H6-p=0.1027 Alpha vir 157 OE=1.919 is C15-d=0.1134 H18-p=0.1025 Alpha vir 158 OE=1.923 is H16-p=0.1069 Alpha vir 159 OE=1.928 is H6-p=0.1168 C3-d=0.1119 Alpha vir 160 OE=1.952 is C19-d=0.1269 H20-p=0.1262 H21-p=0.1166 Alpha vir 161 OE=1.959 is C3-d=0.2087 H5-p=0.1614 H4-p=0.1098 Alpha vir 162 OE=1.966 is H25-p=0.1909 H27-p=0.1011 Alpha vir 163 OE=1.997 is H17-p=0.1079 H28-p=0.1020 Alpha vir 164 OE=2.015 is H10-p=0.1298 H4-p=0.1140 Alpha vir 165 OE=2.027 is H16-p=0.2007 C15-d=0.1966 Alpha vir 166 OE=2.034 is C19-d=0.1144 H9-p=0.1081 Alpha vir 167 OE=2.056 is C1-d=0.1358 C19-d=0.1291 Alpha vir 168 OE=2.080 is C3-d=0.2398 H13-p=0.1662 H6-p=0.1618 H5-p=0.1403 H4-p=0.1301 Alpha vir 169 OE=2.092 is H12-p=0.2545 Alpha vir 170 OE=2.111 is H28-p=0.1759 Alpha vir 171 OE=2.123 is H12-p=0.0926 Alpha vir 172 OE=2.174 is C1-d=0.2061 Alpha vir 173 OE=2.218 is H25-p=0.0998 Alpha vir 174 OE=2.246 is H27-p=0.2643 Alpha vir 175 OE=2.264 is H27-p=0.1873 C1-d=0.1398 Alpha vir 176 OE=2.273 is H24-p=0.2978 Alpha vir 177 OE=2.278 is H13-p=0.3994 C3-d=0.1042 Alpha vir 178 OE=2.287 is C1-d=0.1979 H22-p=0.1168 H20-p=0.1116 Alpha vir 179 OE=2.295 is C15-d=0.2156 H18-p=0.1381 Alpha vir 180 OE=2.323 is H17-p=0.0987 Alpha vir 181 OE=2.342 is C3-d=0.2179 H13-p=0.1696 H5-p=0.1605 H4-p=0.1154 Alpha vir 182 OE=2.428 is C3-d=0.4043 H6-p=0.2357 H4-p=0.1131 Alpha vir 183 OE=2.449 is C15-d=0.1291 C19-d=0.1053 Alpha vir 184 OE=2.456 is C7-d=0.1744 C15-d=0.1211 C19-d=0.1203 Alpha vir 185 OE=2.482 is C3-d=0.3167 H5-p=0.1127 Alpha vir 186 OE=2.496 is C15-d=0.1422 H24-p=0.1069 Alpha vir 187 OE=2.505 is C15-d=0.1783 C7-d=0.1209 Alpha vir 188 OE=2.514 is C19-d=0.1751 C7-d=0.1543 Alpha vir 189 OE=2.570 is C15-d=0.1647 C7-d=0.1366 C19-d=0.1185 Alpha vir 190 OE=2.629 is C1-d=0.1306 C7-d=0.1143 Alpha vir 191 OE=2.643 is C7-d=0.2790 C19-d=0.1303 Alpha vir 192 OE=2.664 is C19-d=0.1860 C1-d=0.1094 Alpha vir 193 OE=2.723 is C19-d=0.1712 C1-d=0.1521 C7-d=0.1222 Alpha vir 194 OE=2.747 is H5-p=0.2506 H4-p=0.1963 H6-p=0.1730 C3-d=0.1428 Alpha vir 195 OE=2.761 is H16-p=0.2202 H18-p=0.1969 H17-p=0.1707 C15-d=0.1291 Alpha vir 196 OE=2.828 is O11-d=0.4225 O23-d=0.1576 Alpha vir 197 OE=2.851 is C19-d=0.2193 H21-p=0.1253 Alpha vir 198 OE=2.869 is O14-d=0.3873 C15-d=0.1152 Alpha vir 199 OE=2.892 is O14-d=0.1276 C15-d=0.1248 Alpha vir 200 OE=2.902 is C7-d=0.2203 O11-d=0.2120 H10-p=0.1618 Alpha vir 201 OE=2.918 is C3-d=0.2281 O2-d=0.2031 H4-p=0.1381 Alpha vir 202 OE=2.940 is C3-d=0.2828 H6-p=0.2192 O2-d=0.1523 Alpha vir 203 OE=2.957 is O23-d=0.3490 O11-d=0.1090 Alpha vir 204 OE=2.997 is C19-d=0.2526 C15-d=0.1091 Alpha vir 205 OE=3.005 is O26-d=0.4223 O23-d=0.2472 Alpha vir 206 OE=3.017 is C19-d=0.3552 H22-p=0.1599 Alpha vir 207 OE=3.034 is O2-d=0.5605 Alpha vir 208 OE=3.042 is C7-d=0.1805 O2-d=0.1736 O11-d=0.1025 Alpha vir 209 OE=3.065 is C7-d=0.2490 Alpha vir 210 OE=3.094 is O14-d=0.1473 C15-d=0.1468 C7-d=0.1455 Alpha vir 211 OE=3.135 is O23-d=0.2583 O26-d=0.1547 O14-d=0.1478 Alpha vir 212 OE=3.165 is O2-d=0.5254 C3-d=0.2733 Alpha vir 213 OE=3.171 is O26-d=0.2504 O14-d=0.1723 O11-d=0.1080 Alpha vir 214 OE=3.197 is O11-d=0.3206 O14-d=0.2168 O23-d=0.1022 Alpha vir 215 OE=3.215 is O14-d=0.2798 O23-d=0.2390 O26-d=0.1241 C15-d=0.1186 Alpha vir 216 OE=3.239 is O26-d=0.3588 O23-d=0.2223 O14-d=0.1737 Alpha vir 217 OE=3.251 is O2-d=0.5954 C3-d=0.2334 Alpha vir 218 OE=3.270 is O26-d=0.2885 O11-d=0.2354 O14-d=0.1386 Alpha vir 219 OE=3.314 is O23-d=0.2979 O26-d=0.2038 O11-d=0.1909 Alpha vir 220 OE=3.338 is O23-d=0.2057 O11-d=0.1960 O26-d=0.1630 O14-d=0.1471 C1-d=0.1024 Alpha vir 221 OE=3.374 is O14-d=0.2559 O23-d=0.2349 O11-d=0.1431 O26-d=0.1409 Alpha vir 222 OE=3.413 is O2-d=0.7825 C3-d=0.1405 Alpha vir 223 OE=3.447 is O14-d=0.4907 O11-d=0.1361 Alpha vir 224 OE=3.587 is O26-d=0.2404 O11-d=0.1889 O14-d=0.1696 O23-d=0.1418 Alpha vir 225 OE=3.686 is O11-d=0.6152 Alpha vir 226 OE=3.787 is O23-d=0.3902 O26-d=0.2422 O11-d=0.1227 Alpha vir 227 OE=3.861 is O2-d=0.8131 Alpha vir 228 OE=3.985 is O26-d=0.4504 O23-d=0.2546 H25-p=0.1020 Alpha vir 229 OE=4.052 is O26-d=0.2268 O14-d=0.2203 O23-d=0.1838 H28-p=0.1504 O11-d=0.1106 Alpha vir 230 OE=4.132 is O23-d=0.2910 O26-d=0.1894 O11-d=0.1719 H12-p=0.1484 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.200 -1.859 87.861 3.643 -0.497 83.935 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6427 LenP2D= 16995. LDataN: DoStor=T MaxTD1= 6 Len= 172 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000185 0.000000038 -0.000001259 2 8 0.000005321 -0.000002240 -0.000006405 3 6 0.000003316 0.000001892 0.000000110 4 1 -0.000001174 -0.000000521 -0.000000726 5 1 -0.000000789 -0.000000992 0.000001537 6 1 -0.000000716 -0.000000630 -0.000000663 7 6 0.000000867 0.000000400 0.000000085 8 1 0.000000238 0.000000128 0.000000093 9 1 0.000002381 -0.000001618 -0.000000588 10 1 -0.000001976 -0.000000036 -0.000000362 11 8 -0.000001553 -0.000001270 0.000000212 12 1 -0.000002422 0.000001603 0.000000562 13 1 -0.000004954 0.000003153 0.000008319 14 8 -0.000000210 -0.000000599 -0.000000272 15 6 0.000000709 -0.000000160 0.000000131 16 1 -0.000000173 0.000000126 -0.000000278 17 1 -0.000000726 0.000000228 -0.000002417 18 1 -0.000000296 0.000000791 -0.000000092 19 6 0.000003314 -0.000000364 -0.000000301 20 1 0.000000557 0.000000009 -0.000000009 21 1 0.000000565 0.000001152 0.000001970 22 1 0.000001100 -0.000000213 -0.000000479 23 8 -0.000001637 -0.000000394 -0.000000069 24 1 0.000000248 -0.000000281 0.000000101 25 1 0.000000011 -0.000000616 -0.000000442 26 8 -0.000001246 0.000001106 0.000001146 27 1 -0.000000335 -0.000000249 -0.000000045 28 1 -0.000000604 -0.000000445 0.000000142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008319 RMS 0.000001771 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.1000 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.408433 -0.646011 -0.298355 2 8 0 2.922883 -0.549296 -0.378758 3 6 0 2.830311 0.855358 -0.428692 4 1 0 3.772234 1.346689 -0.125487 5 1 0 2.556093 1.222586 -1.433396 6 1 0 2.037331 1.166710 0.266577 7 6 0 -0.322623 -0.295120 -1.308551 8 1 0 -0.707455 -0.512569 -2.315811 9 1 0 -0.097603 0.777483 -1.254443 10 1 0 0.607301 -0.858894 -1.158423 11 8 0 -2.451746 0.158959 -0.299488 12 1 0 -2.175872 1.279397 -0.417733 13 1 0 3.528660 -0.843050 -1.065729 14 8 0 -0.722882 -0.426089 1.149779 15 6 0 0.353594 -1.235307 1.610623 16 1 0 0.681315 -0.826789 2.577505 17 1 0 0.001534 -2.262210 1.772048 18 1 0 1.204600 -1.225979 0.912530 19 6 0 -1.799421 -2.112821 -0.303688 20 1 0 -2.355214 -2.314174 -1.230351 21 1 0 -0.929462 -2.783085 -0.276809 22 1 0 -2.457213 -2.324607 0.550517 23 8 0 -1.817243 2.475507 -0.382913 24 1 0 -1.472275 2.721983 -1.247231 25 1 0 -0.869619 2.296082 0.490543 26 8 0 -0.132386 1.908413 1.248073 27 1 0 -0.328444 2.324628 2.095416 28 1 0 -0.447966 0.682206 1.252247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.333142 0.000000 3 C 4.498672 1.408586 0.000000 4 H 5.553382 2.092917 1.104789 0.000000 5 H 4.527411 2.094364 1.104301 1.790259 0.000000 6 H 3.934260 2.036010 1.099617 1.787735 1.778242 7 C 1.524010 3.385621 3.469689 4.567607 3.256690 8 H 2.139932 4.114958 4.236536 5.321840 3.800023 9 H 2.158406 3.413283 3.043125 4.071140 2.696710 10 H 2.201868 2.462854 2.900507 3.993540 2.864605 11 O 1.317755 5.421673 5.329333 6.338683 5.243615 12 H 2.076152 5.416912 5.024122 5.955662 4.840072 13 H 5.000258 0.961867 1.943733 2.395484 2.312557 14 O 1.617232 3.955150 4.093759 4.997511 4.488051 15 C 2.663870 3.321068 3.829336 4.622541 4.489799 16 H 3.559536 3.720366 4.060176 4.645854 4.878736 17 H 2.981052 4.011773 4.750207 5.553645 5.380004 18 H 2.937780 2.253402 2.962056 3.780059 3.650394 19 C 1.518035 4.974978 5.500921 6.560740 5.601044 20 H 2.132552 5.630126 6.130111 7.222760 6.055645 21 H 2.190197 4.454298 5.234236 6.259703 5.434353 22 H 2.153649 5.741142 6.247314 7.262328 6.453815 23 O 3.149310 5.623011 4.922067 5.708131 4.668983 24 H 3.499690 5.547335 4.760939 5.536662 4.302395 25 H 3.093315 4.820262 4.075556 4.777828 4.073014 26 O 3.247278 4.245183 3.563431 4.177112 3.858569 27 H 3.964999 4.995208 4.302047 4.764907 4.689090 28 H 2.256329 3.942004 3.688175 4.488850 4.065594 6 7 8 9 10 6 H 0.000000 7 C 3.191764 0.000000 8 H 4.125841 1.099979 0.000000 9 H 2.650084 1.097288 1.778386 0.000000 10 H 2.859840 1.097788 1.785517 1.784332 0.000000 11 O 4.635494 2.399492 2.749374 2.614670 3.336399 12 H 4.269901 2.589825 2.995011 2.295910 3.587055 13 H 2.835179 3.897637 4.429063 3.976371 2.922873 14 O 3.306937 2.494143 3.466704 2.760407 2.698982 15 C 3.226626 3.140509 4.130988 3.530369 2.806006 16 H 3.339642 4.048703 5.096270 4.226610 3.736799 17 H 4.262441 3.669415 4.502722 4.290596 3.305134 18 H 2.614509 2.851685 3.819306 3.225735 2.186405 19 C 5.079488 2.548474 2.793177 3.486256 2.845209 20 H 5.801017 2.866029 2.671912 3.828281 3.301440 21 H 4.969709 2.760926 3.059748 3.784892 2.615606 22 H 5.698319 3.483020 3.815884 4.295184 3.802635 23 O 4.122200 3.281322 3.727778 2.569049 4.195005 24 H 4.126478 3.229299 3.491295 2.381356 4.141884 25 H 3.126659 3.201605 3.973720 2.438674 3.854122 26 O 2.494219 3.380543 4.346623 2.746416 3.741169 27 H 3.206605 4.295359 5.258542 3.697094 4.647355 28 H 2.717166 2.743822 3.771718 2.532849 3.049575 11 12 13 14 15 11 O 0.000000 12 H 1.159943 0.000000 13 H 6.111989 6.120978 0.000000 14 O 2.330585 2.734403 4.812270 0.000000 15 C 3.669119 4.103189 4.171064 1.423380 0.000000 16 H 4.366332 4.644458 4.623938 2.042237 1.099613 17 H 4.021431 4.698853 4.744219 2.069623 1.097513 18 H 4.093398 4.412947 3.075939 2.100309 1.100742 19 C 2.363585 3.414947 5.530052 2.473170 3.011659 20 H 2.644280 3.688667 6.067230 3.448825 4.070962 21 H 3.312625 4.251724 4.925544 2.762835 2.757580 22 H 2.625003 3.742393 6.374789 2.640339 3.195471 23 O 2.403320 1.249202 6.329119 3.459196 4.738867 24 H 2.902873 1.806702 6.144246 4.027109 5.211648 25 H 2.773909 1.888098 5.623255 2.804700 3.901479 26 O 3.291650 2.710425 5.131032 2.410030 3.201655 27 H 3.864466 3.289593 5.907985 2.935346 3.656957 28 H 2.587818 2.476112 4.849018 1.146471 2.108977 16 17 18 19 20 16 H 0.000000 17 H 1.780813 0.000000 18 H 1.790341 1.805523 0.000000 19 C 4.013627 2.752169 3.360033 0.000000 20 H 5.092405 3.817245 4.295159 1.099161 0.000000 21 H 3.816910 2.309952 2.897124 1.098547 1.778170 22 H 4.025232 2.746173 3.840171 1.098731 1.783818 23 O 5.090386 5.513418 4.950829 4.589047 4.893732 24 H 5.644497 6.010852 5.236090 4.936865 5.112998 25 H 4.063636 4.814477 4.109182 4.575343 5.140325 26 O 3.148147 4.205542 3.424111 4.621395 5.377154 27 H 3.344167 4.610048 4.044287 5.254563 6.056981 28 H 2.304051 3.023546 2.547067 3.472684 4.333495 21 22 23 24 25 21 H 0.000000 22 H 1.796857 0.000000 23 O 5.334061 4.931729 0.000000 24 H 5.616239 5.447024 0.962704 0.000000 25 H 5.137154 4.886187 1.301196 1.887974 0.000000 26 O 4.997074 4.879535 2.412562 2.946819 1.125900 27 H 5.663692 5.341700 2.895066 3.555212 1.693902 28 H 3.818126 3.683805 2.786503 3.384862 1.833734 26 27 28 26 O 0.000000 27 H 0.964191 0.000000 28 H 1.266172 1.850074 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1430775 0.7797360 0.6229718 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 664.0203477986 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 663.9997098575 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6428 LenP2D= 17002. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 1.98D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= -0.368120 0.167562 0.122693 Rot= 1.000000 -0.000583 -0.000025 0.000393 Ang= -0.08 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10978707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 1898. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 1909 111. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1898. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1873 56. Error on total polarization charges = 0.00740 SCF Done: E(RwB97XD) = -576.871183790 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6428 LenP2D= 17002. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001444052 0.000015781 0.001560226 2 8 0.000003682 -0.000000497 -0.000000349 3 6 0.000002147 0.000006349 0.000004043 4 1 0.000001423 -0.000001068 -0.000000882 5 1 -0.000001835 -0.000001556 0.000002892 6 1 -0.000003001 -0.000006001 0.000007495 7 6 0.000115119 -0.000001965 0.000120090 8 1 -0.000206117 -0.000073007 0.000257902 9 1 0.000095501 -0.000014917 -0.000014342 10 1 0.000187128 0.000049801 -0.000131214 11 8 0.000132189 0.000242916 0.000349701 12 1 -0.000684098 -0.004637830 0.000753965 13 1 -0.000009933 0.000001023 0.000014142 14 8 -0.000674315 -0.000931125 -0.001231203 15 6 -0.000489926 -0.000095543 -0.000579522 16 1 -0.000649051 0.000265597 -0.000555149 17 1 -0.000041836 -0.000188613 -0.000081993 18 1 -0.000101720 -0.000053981 -0.000131465 19 6 -0.000044388 0.000391545 0.000045830 20 1 0.000051379 0.000450754 -0.000013440 21 1 -0.000176093 0.000133346 0.000007633 22 1 -0.000020879 0.000036013 0.000010587 23 8 0.002071614 0.001700139 0.001210208 24 1 0.000726061 0.000541790 0.000631116 25 1 -0.002665261 0.000689422 -0.003428861 26 8 0.000104940 -0.001922172 0.000859807 27 1 0.000188010 -0.000825949 -0.000023793 28 1 0.000645209 0.004229745 0.000356574 ------------------------------------------------------------------- Cartesian Forces: Max 0.004637830 RMS 0.001005825 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 40 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.10000 NET REACTION COORDINATE UP TO THIS POINT = 0.10000 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.399696 -0.645951 -0.288459 2 8 0 2.922885 -0.549284 -0.378731 3 6 0 2.830308 0.855383 -0.428673 4 1 0 3.772249 1.346689 -0.125492 5 1 0 2.556088 1.222582 -1.433387 6 1 0 2.037320 1.166671 0.266628 7 6 0 -0.322016 -0.295304 -1.307881 8 1 0 -0.708614 -0.512972 -2.314412 9 1 0 -0.097084 0.777405 -1.254463 10 1 0 0.608345 -0.858579 -1.159179 11 8 0 -2.450532 0.163283 -0.297940 12 1 0 -2.180133 1.251837 -0.412866 13 1 0 3.528644 -0.843054 -1.065698 14 8 0 -0.726763 -0.428893 1.142332 15 6 0 0.350822 -1.236287 1.607278 16 1 0 0.677572 -0.825281 2.574283 17 1 0 0.001537 -2.263562 1.771697 18 1 0 1.204017 -1.226305 0.911792 19 6 0 -1.799702 -2.111008 -0.303577 20 1 0 -2.354988 -2.311768 -1.230537 21 1 0 -0.930409 -2.782490 -0.276787 22 1 0 -2.457291 -2.324399 0.550524 23 8 0 -1.805127 2.483460 -0.374987 24 1 0 -1.467796 2.725354 -1.243818 25 1 0 -0.884056 2.299362 0.471399 26 8 0 -0.133846 1.897116 1.250777 27 1 0 -0.327360 2.319870 2.095847 28 1 0 -0.444374 0.706129 1.254330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.324604 0.000000 3 C 4.490724 1.408600 0.000000 4 H 5.544925 2.092908 1.104786 0.000000 5 H 4.522223 2.094361 1.104301 1.790262 0.000000 6 H 3.925150 2.035981 1.099625 1.787776 1.778285 7 C 1.524326 3.384850 3.469040 4.566967 3.256257 8 H 2.144705 4.115333 4.237024 5.322391 3.800872 9 H 2.157755 3.412803 3.042636 4.070675 2.696204 10 H 2.198998 2.462084 2.899728 3.992744 2.863586 11 O 1.326351 5.421060 5.327604 6.336654 5.241908 12 H 2.055762 5.411654 5.026126 5.960070 4.845009 13 H 4.993144 0.961857 1.943750 2.395476 2.312555 14 O 1.595969 3.955763 4.095141 5.000117 4.487628 15 C 2.647004 3.321402 3.829887 4.623896 4.489418 16 H 3.541538 3.719933 4.059144 4.645779 4.876882 17 H 2.970583 4.012152 4.750936 5.554413 5.380659 18 H 2.925190 2.253512 2.962279 3.780485 3.650343 19 C 1.518758 4.974682 5.500193 6.560032 5.600196 20 H 2.138934 5.629198 6.128714 7.221390 6.054044 21 H 2.187502 4.454826 5.234518 6.260032 5.434518 22 H 2.153970 5.741154 6.247283 7.262303 6.453754 23 O 3.156751 5.617085 4.913326 5.697509 4.661568 24 H 3.504718 5.545242 4.757620 5.532580 4.299524 25 H 3.085148 4.830145 4.085548 4.790097 4.077040 26 O 3.230916 4.240728 3.562579 4.177877 3.859466 27 H 3.953595 4.991961 4.299859 4.763214 4.687622 28 H 2.262953 3.947326 3.684877 4.482648 4.061197 6 7 8 9 10 6 H 0.000000 7 C 3.191068 0.000000 8 H 4.125908 1.099973 0.000000 9 H 2.649703 1.097340 1.778352 0.000000 10 H 2.859464 1.097708 1.785606 1.784140 0.000000 11 O 4.633178 2.400180 2.749137 2.613580 3.338063 12 H 4.272689 2.578235 2.982582 2.296185 3.575814 13 H 2.835161 3.896956 4.429740 3.975855 2.921836 14 O 3.309507 2.487008 3.457813 2.756135 2.695198 15 C 3.227356 3.136290 4.126165 3.527767 2.803973 16 H 3.337972 4.043668 5.091010 4.222321 3.734252 17 H 4.263349 3.669131 4.501684 4.291253 3.306391 18 H 2.614759 2.849998 3.817773 3.224962 2.186085 19 C 5.078489 2.547344 2.790636 3.485115 2.845931 20 H 5.799432 2.864452 2.668520 3.826448 3.301242 21 H 4.969767 2.760324 3.058074 3.784592 2.616832 22 H 5.698218 3.482857 3.814052 4.295317 3.803923 23 O 4.112176 3.285033 3.733941 2.569341 4.196311 24 H 4.122715 3.231299 3.494179 2.381904 4.142717 25 H 3.139961 3.195938 3.962416 2.431928 3.854690 26 O 2.493202 3.374737 4.341596 2.744327 3.735317 27 H 3.204312 4.292380 5.255542 3.695511 4.644703 28 H 2.710435 2.753682 3.780469 2.533719 3.062932 11 12 13 14 15 11 O 0.000000 12 H 1.127507 0.000000 13 H 6.111687 6.115954 0.000000 14 O 2.323023 2.712154 4.812008 0.000000 15 C 3.665548 4.083807 4.171089 1.424518 0.000000 16 H 4.360270 4.626441 4.623678 2.044447 1.100359 17 H 4.023136 4.678678 4.744380 2.071842 1.097419 18 H 4.092693 4.398679 3.075913 2.101648 1.100791 19 C 2.365590 3.386059 5.529902 2.464014 3.006869 20 H 2.646648 3.660388 6.066418 3.439018 4.065866 21 H 3.314936 4.225650 4.926149 2.755864 2.753542 22 H 2.628403 3.714081 6.374793 2.633991 3.191585 23 O 2.409503 1.288007 6.323914 3.456433 4.734344 24 H 2.902527 1.835527 6.142449 4.023943 5.208716 25 H 2.758362 1.886544 5.631107 2.813941 3.913561 26 O 3.282033 2.715030 5.127224 2.402838 3.190644 27 H 3.858619 3.296529 5.904932 2.936735 3.653065 28 H 2.594011 2.467833 4.854624 1.174973 2.128354 16 17 18 19 20 16 H 0.000000 17 H 1.780399 0.000000 18 H 1.789369 1.805906 0.000000 19 C 4.008998 2.752181 3.358892 0.000000 20 H 5.087506 3.816929 4.293522 1.099046 0.000000 21 H 3.813774 2.309566 2.896585 1.098761 1.777821 22 H 4.021234 2.746052 3.839467 1.098839 1.784041 23 O 5.080330 5.514210 4.947030 4.595027 4.901891 24 H 5.638041 6.011785 5.234582 4.938078 5.114674 25 H 4.077277 4.826523 4.121204 4.570597 5.130570 26 O 3.133928 4.195346 3.414754 4.610440 5.367039 27 H 3.336279 4.606636 4.040106 5.249544 6.052122 28 H 2.312197 3.047223 2.562972 3.492885 4.351174 21 22 23 24 25 21 H 0.000000 22 H 1.796012 0.000000 23 O 5.339008 4.939373 0.000000 24 H 5.617854 5.449658 0.962897 0.000000 25 H 5.136842 4.884720 1.264371 1.861234 0.000000 26 O 4.986650 4.869286 2.404182 2.947611 1.154144 27 H 5.659252 5.337965 2.883674 3.552235 1.717312 28 H 3.840704 3.705574 2.768615 3.371262 1.828850 26 27 28 26 O 0.000000 27 H 0.964526 0.000000 28 H 1.230809 1.823733 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1447760 0.7815098 0.6237333 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 664.5649781231 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 664.5443286847 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6428 LenP2D= 17004. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 1.96D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= 0.001737 -0.000320 0.001257 Rot= 1.000000 -0.000643 -0.000043 0.000386 Ang= -0.09 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11047683. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1904. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 1919 373. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1904. Iteration 1 A^-1*A deviation from orthogonality is 1.60D-15 for 1901 108. Error on total polarization charges = 0.00742 SCF Done: E(RwB97XD) = -576.872580646 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6428 LenP2D= 17004. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002711746 -0.000134196 0.003034572 2 8 0.000005597 0.000004013 0.000008430 3 6 -0.000002174 0.000007704 0.000008685 4 1 0.000006203 0.000000583 -0.000001960 5 1 -0.000001259 -0.000000806 0.000002613 6 1 -0.000005883 -0.000017801 0.000017887 7 6 0.000187741 -0.000061963 0.000238998 8 1 -0.000388507 -0.000138148 0.000465142 9 1 0.000202707 -0.000045275 0.000001258 10 1 0.000351852 0.000109668 -0.000255313 11 8 0.000146666 0.000057005 0.000642334 12 1 -0.001360668 -0.008514507 0.001439931 13 1 -0.000002837 0.000000227 0.000007354 14 8 -0.001473995 -0.002194794 -0.002365993 15 6 -0.001020106 -0.000230467 -0.001149556 16 1 -0.001257768 0.000486284 -0.001103762 17 1 0.000021195 -0.000480824 -0.000111902 18 1 -0.000209162 -0.000118272 -0.000244908 19 6 -0.000095851 0.000613340 0.000013465 20 1 0.000067290 0.000775554 -0.000081078 21 1 -0.000317843 0.000177173 0.000003444 22 1 -0.000025247 0.000056487 -0.000000314 23 8 0.004159379 0.003383446 0.002593731 24 1 0.001559190 0.001033636 0.001375172 25 1 -0.005835701 0.001783017 -0.007698903 26 8 0.000634561 -0.003935614 0.002054373 27 1 0.000387803 -0.001793945 0.000046943 28 1 0.001555070 0.009178474 0.001059355 ------------------------------------------------------------------- Cartesian Forces: Max 0.009178474 RMS 0.002076927 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 40 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09991 NET REACTION COORDINATE UP TO THIS POINT = 0.19991 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.391810 -0.646773 -0.279608 2 8 0 2.922915 -0.549271 -0.378715 3 6 0 2.830300 0.855402 -0.428652 4 1 0 3.772265 1.346695 -0.125501 5 1 0 2.556086 1.222582 -1.433382 6 1 0 2.037303 1.166616 0.266684 7 6 0 -0.321558 -0.295557 -1.307251 8 1 0 -0.709660 -0.513337 -2.313175 9 1 0 -0.096516 0.777245 -1.254421 10 1 0 0.609298 -0.858257 -1.159880 11 8 0 -2.450190 0.165093 -0.296417 12 1 0 -2.184144 1.227952 -0.408655 13 1 0 3.528647 -0.843046 -1.065691 14 8 0 -0.730939 -0.433353 1.135681 15 6 0 0.348055 -1.237352 1.604089 16 1 0 0.674088 -0.823943 2.571213 17 1 0 0.001813 -2.265095 1.771477 18 1 0 1.203438 -1.226644 0.911125 19 6 0 -1.799961 -2.109735 -0.303705 20 1 0 -2.354851 -2.309769 -1.230835 21 1 0 -0.931246 -2.782131 -0.276789 22 1 0 -2.457319 -2.324236 0.550476 23 8 0 -1.793268 2.491992 -0.366838 24 1 0 -1.463207 2.728350 -1.240194 25 1 0 -0.899913 2.304012 0.450085 26 8 0 -0.133282 1.885816 1.254707 27 1 0 -0.326362 2.314968 2.096708 28 1 0 -0.439983 0.731776 1.257465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.316964 0.000000 3 C 4.483856 1.408608 0.000000 4 H 5.537629 2.092893 1.104793 0.000000 5 H 4.517916 2.094361 1.104308 1.790265 0.000000 6 H 3.917350 2.035956 1.099633 1.787828 1.778339 7 C 1.524743 3.384251 3.468552 4.566499 3.255993 8 H 2.149076 4.115705 4.237474 5.322902 3.801651 9 H 2.157748 3.412253 3.042081 4.070160 2.695672 10 H 2.196370 2.461405 2.898995 3.992006 2.862635 11 O 1.334009 5.421010 5.327063 6.335957 5.241543 12 H 2.039373 5.407538 5.028304 5.964318 4.849729 13 H 4.986717 0.961847 1.943767 2.395469 2.312550 14 O 1.576497 3.956954 4.097616 5.003798 4.488512 15 C 2.631393 3.321878 3.830561 4.625364 4.489199 16 H 3.525125 3.719509 4.058158 4.645711 4.875137 17 H 2.961099 4.012508 4.751675 5.555165 5.381387 18 H 2.913660 2.253691 2.962533 3.780944 3.650353 19 C 1.519021 4.974558 5.499724 6.559601 5.599612 20 H 2.144256 5.628523 6.127610 7.220322 6.052754 21 H 2.184463 4.455402 5.234877 6.260440 5.434788 22 H 2.153655 5.741151 6.247216 7.262258 6.453669 23 O 3.165537 5.611756 4.905062 5.687276 4.654654 24 H 3.509883 5.542834 4.754024 5.528262 4.296438 25 H 3.079213 4.841710 4.096968 4.803853 4.081773 26 O 3.217457 4.235335 3.560656 4.177191 3.859845 27 H 3.943852 4.988926 4.297941 4.761776 4.686507 28 H 2.273536 3.953132 3.681444 4.475908 4.056843 6 7 8 9 10 6 H 0.000000 7 C 3.190525 0.000000 8 H 4.125981 1.099969 0.000000 9 H 2.649255 1.097425 1.778344 0.000000 10 H 2.859090 1.097654 1.785696 1.783811 0.000000 11 O 4.632249 2.401054 2.749004 2.613864 3.339654 12 H 4.275565 2.568615 2.972101 2.297095 3.566501 13 H 2.835149 3.896431 4.430369 3.975270 2.920908 14 O 3.313340 2.480827 3.449849 2.753295 2.691911 15 C 3.228200 3.132294 4.121640 3.525241 2.802051 16 H 3.336395 4.038934 5.086106 4.218188 3.731813 17 H 4.264301 3.669090 4.501026 4.292035 3.307732 18 H 2.615020 2.848462 3.816394 3.224135 2.185812 19 C 5.077836 2.546374 2.788407 3.484285 2.846711 20 H 5.798175 2.863070 2.665573 3.824957 3.301227 21 H 4.969934 2.759822 3.056697 3.784402 2.618094 22 H 5.698089 3.482551 3.812370 4.295373 3.805069 23 O 4.102590 3.289489 3.740913 2.570434 4.198263 24 H 4.118649 3.232936 3.496806 2.382196 4.143125 25 H 3.155083 3.190688 3.950855 2.425243 3.856119 26 O 2.490959 3.370085 4.337963 2.743357 3.729826 27 H 3.202282 4.289732 5.252931 3.694250 4.642218 28 H 2.703272 2.765358 3.791107 2.535667 3.077784 11 12 13 14 15 11 O 0.000000 12 H 1.101384 0.000000 13 H 6.111843 6.112014 0.000000 14 O 2.316219 2.693829 4.812272 0.000000 15 C 3.661824 4.067050 4.171255 1.424797 0.000000 16 H 4.354608 4.610789 4.623412 2.046316 1.101150 17 H 4.024218 4.661842 4.744502 2.072786 1.097342 18 H 4.091955 4.386637 3.075963 2.102749 1.100906 19 C 2.365945 3.361364 5.529845 2.454566 3.002449 20 H 2.647106 3.636014 6.065814 3.429056 4.061105 21 H 3.315676 4.203321 4.926770 2.748081 2.749665 22 H 2.629456 3.689525 6.374771 2.626460 3.187717 23 O 2.418877 1.323756 6.319308 3.455974 4.730521 24 H 2.904330 1.860752 6.140353 4.022110 5.205517 25 H 2.745105 1.882708 5.640364 2.826971 3.928156 26 O 3.276422 2.721322 5.122564 2.397897 3.179297 27 H 3.854822 3.302999 5.902111 2.939477 3.649176 28 H 2.603192 2.462568 4.860776 1.207067 2.149097 16 17 18 19 20 16 H 0.000000 17 H 1.780014 0.000000 18 H 1.788371 1.806236 0.000000 19 C 4.004913 2.752618 3.357986 0.000000 20 H 5.083082 3.817033 4.292153 1.098858 0.000000 21 H 3.810868 2.309398 2.896128 1.098866 1.777633 22 H 4.017458 2.746211 3.838739 1.098979 1.784315 23 O 5.071037 5.515849 4.943855 4.602165 4.911088 24 H 5.631486 6.012566 5.232701 4.939381 5.116421 25 H 4.093992 4.841068 4.135479 4.567215 5.121457 26 O 3.118946 4.185137 3.404744 4.601184 5.358752 27 H 3.328485 4.603309 4.035952 5.245137 6.047768 28 H 2.321066 3.072561 2.579960 3.515817 4.371424 21 22 23 24 25 21 H 0.000000 22 H 1.795253 0.000000 23 O 5.344863 4.947573 0.000000 24 H 5.619300 5.451915 0.963097 0.000000 25 H 5.137916 4.884288 1.225064 1.831504 0.000000 26 O 4.977143 4.860209 2.398419 2.950101 1.187447 27 H 5.655067 5.334231 2.872666 3.549397 1.743688 28 H 3.865593 3.729435 2.751018 3.357320 1.826288 26 27 28 26 O 0.000000 27 H 0.964581 0.000000 28 H 1.194103 1.795476 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1458179 0.7830409 0.6242920 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 665.0106103821 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 664.9899542995 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6428 LenP2D= 17001. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 1.94D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= 0.001729 -0.000995 0.001431 Rot= 1.000000 -0.000696 -0.000065 0.000361 Ang= -0.09 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10978707. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1910. Iteration 1 A*A^-1 deviation from orthogonality is 4.96D-15 for 1910 1456. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1910. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1880 90. Error on total polarization charges = 0.00742 SCF Done: E(RwB97XD) = -576.874958647 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6428 LenP2D= 17001. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003781339 -0.000587687 0.004341128 2 8 0.000024341 0.000005919 0.000006590 3 6 -0.000004313 0.000009645 0.000014339 4 1 0.000010565 0.000002831 -0.000005489 5 1 0.000001075 -0.000000493 0.000002687 6 1 -0.000008612 -0.000035764 0.000029062 7 6 0.000210010 -0.000149001 0.000347958 8 1 -0.000539541 -0.000189975 0.000628192 9 1 0.000304013 -0.000105065 0.000041922 10 1 0.000497074 0.000177821 -0.000369746 11 8 0.000065524 -0.000053440 0.000847236 12 1 -0.001931623 -0.011509340 0.002013269 13 1 0.000005712 0.000006409 0.000000318 14 8 -0.002377303 -0.003484790 -0.003301597 15 6 -0.001526294 -0.000485596 -0.001684823 16 1 -0.001817042 0.000667888 -0.001627355 17 1 0.000201674 -0.000873641 -0.000090601 18 1 -0.000316589 -0.000188421 -0.000344213 19 6 -0.000135444 0.000564729 -0.000121467 20 1 0.000049783 0.000978193 -0.000196674 21 1 -0.000419632 0.000119236 -0.000008148 22 1 -0.000006203 0.000073178 -0.000039784 23 8 0.005853441 0.004695449 0.004017855 24 1 0.002471063 0.001429390 0.002144235 25 1 -0.009154585 0.003247298 -0.012312909 26 8 0.001639996 -0.005737137 0.003216285 27 1 0.000525141 -0.002770425 0.000382437 28 1 0.002596429 0.014192791 0.002069294 ------------------------------------------------------------------- Cartesian Forces: Max 0.014192791 RMS 0.003118055 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 40 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09994 NET REACTION COORDINATE UP TO THIS POINT = 0.29985 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.384650 -0.648193 -0.271476 2 8 0 2.922973 -0.549258 -0.378708 3 6 0 2.830292 0.855417 -0.428628 4 1 0 3.772285 1.346704 -0.125514 5 1 0 2.556090 1.222582 -1.433378 6 1 0 2.037285 1.166546 0.266742 7 6 0 -0.321224 -0.295889 -1.306622 8 1 0 -0.710633 -0.513676 -2.312046 9 1 0 -0.095951 0.777011 -1.254311 10 1 0 0.610202 -0.857918 -1.160558 11 8 0 -2.450216 0.165579 -0.294970 12 1 0 -2.187799 1.206848 -0.404908 13 1 0 3.528666 -0.843028 -1.065699 14 8 0 -0.735410 -0.438977 1.129638 15 6 0 0.345266 -1.238529 1.600989 16 1 0 0.670738 -0.822725 2.568199 17 1 0 0.002347 -2.266848 1.771373 18 1 0 1.202844 -1.226999 0.910494 19 6 0 -1.800223 -2.108952 -0.304041 20 1 0 -2.354800 -2.308090 -1.231261 21 1 0 -0.931988 -2.782014 -0.276815 22 1 0 -2.457308 -2.324115 0.550370 23 8 0 -1.782250 2.500331 -0.358804 24 1 0 -1.458474 2.731004 -1.236287 25 1 0 -0.916766 2.309989 0.427168 26 8 0 -0.130762 1.875025 1.259546 27 1 0 -0.325475 2.309913 2.097997 28 1 0 -0.435059 0.758263 1.261511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.310093 0.000000 3 C 4.477866 1.408614 0.000000 4 H 5.531266 2.092872 1.104804 0.000000 5 H 4.514338 2.094361 1.104319 1.790264 0.000000 6 H 3.910575 2.035935 1.099637 1.787889 1.778400 7 C 1.525294 3.383790 3.468203 4.566174 3.255880 8 H 2.153213 4.116084 4.237904 5.323390 3.802384 9 H 2.158221 3.411682 3.041512 4.069641 2.695166 10 H 2.194057 2.460786 2.898282 3.991296 2.861711 11 O 1.340972 5.421177 5.327054 6.335873 5.241787 12 H 2.025840 5.404127 5.030439 5.968268 4.854120 13 H 4.980907 0.961832 1.943785 2.395459 2.312539 14 O 1.558334 3.958666 4.100961 5.008331 4.490412 15 C 2.616721 3.322479 3.831359 4.626953 4.489119 16 H 3.509819 3.719087 4.057193 4.645655 4.873444 17 H 2.952463 4.012857 4.752454 5.555931 5.382207 18 H 2.902963 2.253934 2.962819 3.781440 3.650406 19 C 1.519071 4.974615 5.499516 6.559442 5.599284 20 H 2.148868 5.628074 6.126759 7.219512 6.051721 21 H 2.181312 4.456041 5.235332 6.260942 5.435174 22 H 2.152845 5.741143 6.247126 7.262201 6.453563 23 O 3.174730 5.607095 4.897567 5.677864 4.648499 24 H 3.515008 5.540094 4.750122 5.523671 4.293123 25 H 3.075364 4.854723 4.109576 4.818774 4.087153 26 O 3.206695 4.229223 3.557721 4.175080 3.859624 27 H 3.935308 4.986116 4.296308 4.760610 4.685757 28 H 2.286896 3.959332 3.678115 4.468987 4.052776 6 7 8 9 10 6 H 0.000000 7 C 3.190103 0.000000 8 H 4.126057 1.099977 0.000000 9 H 2.648780 1.097542 1.778345 0.000000 10 H 2.858707 1.097618 1.785786 1.783377 0.000000 11 O 4.631968 2.401874 2.748843 2.614718 3.341100 12 H 4.278327 2.560353 2.963005 2.298277 3.558522 13 H 2.835137 3.896031 4.430972 3.974664 2.920044 14 O 3.318152 2.475356 3.442585 2.751500 2.689086 15 C 3.229168 3.128414 4.117302 3.522756 2.800213 16 H 3.334870 4.034325 5.081387 4.214090 3.729414 17 H 4.265335 3.669255 4.500696 4.292960 3.309198 18 H 2.615295 2.846990 3.815100 3.223245 2.185567 19 C 5.077514 2.545546 2.786431 3.483725 2.847605 20 H 5.797199 2.861828 2.662950 3.823713 3.301398 21 H 4.970228 2.759411 3.055572 3.784325 2.619446 22 H 5.697941 3.482093 3.810773 4.295331 3.806130 23 O 4.093793 3.294207 3.748034 2.572036 4.200532 24 H 4.114239 3.234249 3.499210 2.382201 4.143129 25 H 3.171691 3.186111 3.939400 2.418912 3.858516 26 O 2.487576 3.366654 4.335714 2.743415 3.724904 27 H 3.200535 4.287384 5.250666 3.693297 4.639917 28 H 2.696061 2.778399 3.803168 2.538643 3.093708 11 12 13 14 15 11 O 0.000000 12 H 1.079439 0.000000 13 H 6.112147 6.108733 0.000000 14 O 2.309882 2.678247 4.813015 0.000000 15 C 3.657991 4.052149 4.171532 1.424540 0.000000 16 H 4.349119 4.596713 4.623135 2.047919 1.101962 17 H 4.025114 4.647527 4.744593 2.072974 1.097299 18 H 4.091120 4.376112 3.076073 2.103766 1.101070 19 C 2.365600 3.339898 5.529896 2.445011 2.998316 20 H 2.646655 3.614628 6.065392 3.419042 4.056594 21 H 3.315667 4.183837 4.927417 2.739813 2.745883 22 H 2.629302 3.667818 6.374730 2.618059 3.183822 23 O 2.429263 1.356353 6.315345 3.457002 4.727175 24 H 2.907066 1.883124 6.137945 4.021094 5.201999 25 H 2.733395 1.877444 5.650845 2.843092 3.944941 26 O 3.273926 2.729152 5.117225 2.395220 3.168186 27 H 3.852141 3.309010 5.899527 2.943156 3.645319 28 H 2.614338 2.459732 4.867357 1.241364 2.170560 16 17 18 19 20 16 H 0.000000 17 H 1.779654 0.000000 18 H 1.787333 1.806541 0.000000 19 C 4.001223 2.753458 3.357283 0.000000 20 H 5.078984 3.817545 4.291002 1.098611 0.000000 21 H 3.808103 2.309427 2.895735 1.098902 1.777628 22 H 4.013786 2.746640 3.837977 1.099124 1.784649 23 O 5.062331 5.518010 4.941143 4.609643 4.920356 24 H 5.624646 6.013197 5.230399 4.940753 5.118192 25 H 4.113160 4.857891 4.151703 4.565326 5.113216 26 O 3.103680 4.175500 3.394539 4.593906 5.352468 27 H 3.320686 4.600098 4.031832 5.241282 6.043846 28 H 2.330181 3.098804 2.597539 3.540558 4.393386 21 22 23 24 25 21 H 0.000000 22 H 1.794577 0.000000 23 O 5.350966 4.955561 0.000000 24 H 5.620599 5.453810 0.963336 0.000000 25 H 5.140459 4.885015 1.184501 1.799384 0.000000 26 O 4.968942 4.852682 2.395303 2.953760 1.224684 27 H 5.651134 5.330487 2.862573 3.546612 1.772371 28 H 3.891908 3.754500 2.734071 3.343363 1.826479 26 27 28 26 O 0.000000 27 H 0.964387 0.000000 28 H 1.157479 1.766164 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1463862 0.7843602 0.6246916 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 665.3865201935 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 665.3658606952 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6428 LenP2D= 17007. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 1.92D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= 0.001710 -0.001435 0.001521 Rot= 1.000000 -0.000717 -0.000083 0.000340 Ang= -0.09 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11001675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1909. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 1894 1404. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1909. Iteration 1 A^-1*A deviation from orthogonality is 1.50D-15 for 1903 286. Error on total polarization charges = 0.00743 SCF Done: E(RwB97XD) = -576.878234360 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6428 LenP2D= 17007. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004560001 -0.001176121 0.005255232 2 8 0.000049922 0.000007208 0.000003125 3 6 -0.000005251 0.000010250 0.000019933 4 1 0.000016164 0.000006029 -0.000010308 5 1 0.000004546 -0.000000454 0.000002671 6 1 -0.000014937 -0.000057745 0.000042756 7 6 0.000211928 -0.000255907 0.000464321 8 1 -0.000670953 -0.000234844 0.000770193 9 1 0.000390703 -0.000172935 0.000116844 10 1 0.000627658 0.000247965 -0.000476817 11 8 -0.000130572 -0.000712760 0.001069805 12 1 -0.002280678 -0.013402742 0.002406972 13 1 0.000018711 0.000015116 -0.000010883 14 8 -0.003270923 -0.004862561 -0.003925590 15 6 -0.001987868 -0.000777205 -0.002152579 16 1 -0.002334082 0.000811177 -0.002127527 17 1 0.000444505 -0.001304368 -0.000046999 18 1 -0.000437108 -0.000255915 -0.000440314 19 6 -0.000180271 0.000409063 -0.000300389 20 1 0.000008103 0.001091058 -0.000346969 21 1 -0.000499761 -0.000001397 -0.000030038 22 1 0.000015201 0.000067602 -0.000095714 23 8 0.006707209 0.005917617 0.004892967 24 1 0.003366057 0.001701787 0.002944153 25 1 -0.012089406 0.004932312 -0.016644907 26 8 0.003324469 -0.006740332 0.004468366 27 1 0.000586188 -0.003676661 0.000883537 28 1 0.003570448 0.018414765 0.003268158 ------------------------------------------------------------------- Cartesian Forces: Max 0.018414765 RMS 0.004003269 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 40 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09996 NET REACTION COORDINATE UP TO THIS POINT = 0.39981 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.378017 -0.650174 -0.263902 2 8 0 2.923056 -0.549248 -0.378708 3 6 0 2.830284 0.855430 -0.428600 4 1 0 3.772309 1.346716 -0.125533 5 1 0 2.556098 1.222581 -1.433376 6 1 0 2.037262 1.166459 0.266807 7 6 0 -0.320960 -0.296299 -1.305952 8 1 0 -0.711587 -0.514009 -2.310946 9 1 0 -0.095386 0.776722 -1.254104 10 1 0 0.611109 -0.857552 -1.161247 11 8 0 -2.450540 0.164754 -0.293479 12 1 0 -2.191122 1.187822 -0.401475 13 1 0 3.528701 -0.843002 -1.065722 14 8 0 -0.740197 -0.445525 1.124095 15 6 0 0.342412 -1.239855 1.597896 16 1 0 0.667357 -0.821567 2.565107 17 1 0 0.003117 -2.268852 1.771350 18 1 0 1.202191 -1.227373 0.909849 19 6 0 -1.800487 -2.108580 -0.304560 20 1 0 -2.354822 -2.306614 -1.231819 21 1 0 -0.932685 -2.782119 -0.276872 22 1 0 -2.457271 -2.324036 0.550201 23 8 0 -1.772613 2.508651 -0.351314 24 1 0 -1.453432 2.733462 -1.232112 25 1 0 -0.934172 2.317243 0.402965 26 8 0 -0.126085 1.865319 1.265181 27 1 0 -0.324730 2.304677 2.099805 28 1 0 -0.429790 0.784972 1.266466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.303789 0.000000 3 C 4.472556 1.408622 0.000000 4 H 5.525628 2.092846 1.104818 0.000000 5 H 4.511335 2.094364 1.104333 1.790261 0.000000 6 H 3.904605 2.035920 1.099642 1.787962 1.778472 7 C 1.525931 3.383402 3.467933 4.565932 3.255871 8 H 2.157095 4.116482 4.238330 5.323876 3.803109 9 H 2.159091 3.411086 3.040920 4.069107 2.694679 10 H 2.191998 2.460187 2.897553 3.990574 2.860767 11 O 1.347326 5.421494 5.327512 6.336331 5.242593 12 H 2.014521 5.401180 5.032468 5.971926 4.858202 13 H 4.975538 0.961813 1.943806 2.395446 2.312522 14 O 1.541179 3.960884 4.105080 5.013622 4.493195 15 C 2.602670 3.323195 3.832285 4.628687 4.489165 16 H 3.495171 3.718653 4.056212 4.645613 4.871730 17 H 2.944469 4.013207 4.753293 5.556735 5.383130 18 H 2.892805 2.254243 2.963141 3.781991 3.650486 19 C 1.518908 4.974824 5.499525 6.559510 5.599169 20 H 2.152860 5.627800 6.126092 7.218893 6.050865 21 H 2.177999 4.456773 5.235907 6.261561 5.435690 22 H 2.151596 5.741138 6.247023 7.262142 6.453444 23 O 3.184576 5.603642 4.891398 5.669853 4.643552 24 H 3.520243 5.536978 4.745824 5.518691 4.289475 25 H 3.073641 4.868880 4.123048 4.834480 4.092972 26 O 3.198927 4.222531 3.553715 4.171392 3.858683 27 H 3.927807 4.983576 4.295028 4.759784 4.685453 28 H 2.302348 3.965894 3.675091 4.462158 4.049219 6 7 8 9 10 6 H 0.000000 7 C 3.189741 0.000000 8 H 4.126131 1.100000 0.000000 9 H 2.648255 1.097700 1.778371 0.000000 10 H 2.858299 1.097586 1.785876 1.782865 0.000000 11 O 4.632246 2.402662 2.748608 2.616114 3.342428 12 H 4.280922 2.553077 2.954882 2.299584 3.551521 13 H 2.835128 3.895700 4.431576 3.974041 2.919192 14 O 3.323810 2.470458 3.435843 2.750546 2.686742 15 C 3.230272 3.124531 4.113005 3.520249 2.798432 16 H 3.333327 4.029612 5.076610 4.209831 3.726952 17 H 4.266469 3.669575 4.500602 4.294019 3.310823 18 H 2.615584 2.845464 3.813785 3.222235 2.185311 19 C 5.077466 2.544828 2.784591 3.483385 2.848645 20 H 5.796423 2.860674 2.660483 3.822631 3.301743 21 H 4.970658 2.759079 3.054614 3.784363 2.620950 22 H 5.697780 3.481501 3.809169 4.295197 3.807176 23 O 4.086405 3.299451 3.755317 2.574432 4.203503 24 H 4.109404 3.235335 3.501468 2.381932 4.142792 25 H 3.189399 3.182299 3.928211 2.413015 3.861861 26 O 2.482988 3.364713 4.335055 2.744592 3.720892 27 H 3.199130 4.285356 5.248750 3.692689 4.637882 28 H 2.689089 2.792549 3.816365 2.542670 3.110490 11 12 13 14 15 11 O 0.000000 12 H 1.060956 0.000000 13 H 6.112549 6.105886 0.000000 14 O 2.303743 2.664652 4.814226 0.000000 15 C 3.653876 4.038551 4.171904 1.423899 0.000000 16 H 4.343458 4.583574 4.622842 2.049177 1.102747 17 H 4.025716 4.635132 4.744656 2.072674 1.097289 18 H 4.090044 4.366613 3.076243 2.104770 1.101264 19 C 2.364474 3.320881 5.530036 2.435369 2.994334 20 H 2.645242 3.595463 6.065112 3.408959 4.052201 21 H 3.314849 4.166488 4.928125 2.731196 2.742117 22 H 2.627911 3.648242 6.374679 2.608928 3.179833 23 O 2.440652 1.386454 6.312518 3.459751 4.724833 24 H 2.910930 1.903457 6.135179 4.020743 5.198196 25 H 2.723529 1.871533 5.662281 2.861912 3.963644 26 O 3.274818 2.738818 5.111318 2.395211 3.157894 27 H 3.850474 3.314693 5.897234 2.947581 3.641524 28 H 2.627077 2.458985 4.874325 1.277006 2.192274 16 17 18 19 20 16 H 0.000000 17 H 1.779298 0.000000 18 H 1.786226 1.806831 0.000000 19 C 3.997704 2.754646 3.356693 0.000000 20 H 5.074995 3.818419 4.289970 1.098323 0.000000 21 H 3.805357 2.309628 2.895382 1.098864 1.777780 22 H 4.010057 2.747319 3.837144 1.099274 1.785047 23 O 5.054633 5.521183 4.939420 4.617552 4.929608 24 H 5.617370 6.013773 5.227671 4.942283 5.120046 25 H 4.134233 4.876808 4.169566 4.564975 5.105959 26 O 3.088480 4.167046 3.384571 4.589072 5.348579 27 H 3.312724 4.597014 4.027761 5.237907 6.040282 28 H 2.339052 3.125405 2.615353 3.566451 4.416456 21 22 23 24 25 21 H 0.000000 22 H 1.793949 0.000000 23 O 5.357544 4.963502 0.000000 24 H 5.621859 5.455512 0.963442 0.000000 25 H 5.144480 4.887021 1.143922 1.765317 0.000000 26 O 4.962581 4.847300 2.395410 2.958377 1.265171 27 H 5.647451 5.326724 2.854113 3.543938 1.803011 28 H 3.919048 3.780165 2.718724 3.329767 1.829724 26 27 28 26 O 0.000000 27 H 0.963894 0.000000 28 H 1.122224 1.736374 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1464192 0.7854569 0.6248933 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 665.6838791251 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 665.6632184169 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6428 LenP2D= 17012. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 1.91D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= 0.001671 -0.001719 0.001557 Rot= 1.000000 -0.000710 -0.000100 0.000314 Ang= -0.09 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10978707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1897. Iteration 1 A*A^-1 deviation from orthogonality is 5.66D-15 for 1887 43. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1897. Iteration 1 A^-1*A deviation from orthogonality is 1.40D-15 for 1264 240. Error on total polarization charges = 0.00744 SCF Done: E(RwB97XD) = -576.882190523 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6428 LenP2D= 17012. LDataN: DoStor=T MaxTD1= 5 Len= 102 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 29 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=733301550. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 81 vectors produced by pass 0 Test12= 9.41D-15 1.15D-09 XBig12= 8.97D-02 4.76D-02. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.41D-15 1.15D-09 XBig12= 1.28D-02 2.52D-02. 81 vectors produced by pass 2 Test12= 9.41D-15 1.15D-09 XBig12= 3.24D-04 2.36D-03. 81 vectors produced by pass 3 Test12= 9.41D-15 1.15D-09 XBig12= 3.02D-06 1.81D-04. 81 vectors produced by pass 4 Test12= 9.41D-15 1.15D-09 XBig12= 1.87D-08 1.75D-05. 81 vectors produced by pass 5 Test12= 9.41D-15 1.15D-09 XBig12= 8.52D-11 1.09D-06. 52 vectors produced by pass 6 Test12= 9.41D-15 1.15D-09 XBig12= 3.44D-13 5.04D-08. 6 vectors produced by pass 7 Test12= 9.41D-15 1.15D-09 XBig12= 1.33D-15 3.18D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 544 with 87 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6428 LenP2D= 17012. LDataN: DoStor=T MaxTD1= 6 Len= 172 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004921465 -0.001823724 0.005678068 2 8 0.000077781 0.000006628 -0.000000328 3 6 -0.000007126 0.000011505 0.000026603 4 1 0.000021783 0.000009592 -0.000015758 5 1 0.000008804 -0.000001021 0.000002970 6 1 -0.000019956 -0.000081133 0.000056384 7 6 0.000217455 -0.000362988 0.000578853 8 1 -0.000784899 -0.000276230 0.000903162 9 1 0.000465252 -0.000270456 0.000195844 10 1 0.000751947 0.000312389 -0.000579199 11 8 -0.000359000 -0.001744091 0.001299887 12 1 -0.002476590 -0.014225462 0.002638288 13 1 0.000034450 0.000024520 -0.000024626 14 8 -0.003994137 -0.006010307 -0.004131127 15 6 -0.002351831 -0.001068803 -0.002503870 16 1 -0.002800044 0.000916297 -0.002586964 17 1 0.000710397 -0.001736727 -0.000000264 18 1 -0.000576663 -0.000313668 -0.000544537 19 6 -0.000204887 0.000134725 -0.000491780 20 1 -0.000046324 0.001139487 -0.000519204 21 1 -0.000556611 -0.000191941 -0.000065447 22 1 0.000036043 0.000044383 -0.000168665 23 8 0.006192983 0.006994158 0.004795272 24 1 0.004202878 0.001897562 0.003565158 25 1 -0.013812942 0.006537472 -0.019755948 26 8 0.005593837 -0.006454703 0.005551297 27 1 0.000541125 -0.004364341 0.001537617 28 1 0.004214811 0.020896877 0.004558313 ------------------------------------------------------------------- Cartesian Forces: Max 0.020896877 RMS 0.004572444 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 40 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09997 NET REACTION COORDINATE UP TO THIS POINT = 0.49978 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.371881 -0.652814 -0.256892 2 8 0 2.923167 -0.549241 -0.378711 3 6 0 2.830273 0.855444 -0.428565 4 1 0 3.772338 1.346730 -0.125555 5 1 0 2.556111 1.222579 -1.433373 6 1 0 2.037237 1.166348 0.266885 7 6 0 -0.320709 -0.296810 -1.305192 8 1 0 -0.712593 -0.514365 -2.309774 9 1 0 -0.094789 0.776333 -1.253807 10 1 0 0.612094 -0.857144 -1.162004 11 8 0 -2.451103 0.162401 -0.291808 12 1 0 -2.194296 1.170167 -0.398185 13 1 0 3.528753 -0.842967 -1.065760 14 8 0 -0.745383 -0.453013 1.119112 15 6 0 0.339431 -1.241398 1.594726 16 1 0 0.663722 -0.820405 2.561743 17 1 0 0.004151 -2.271206 1.771376 18 1 0 1.201400 -1.227779 0.909116 19 6 0 -1.800745 -2.108657 -0.305277 20 1 0 -2.354914 -2.305237 -1.232559 21 1 0 -0.933376 -2.782506 -0.276981 22 1 0 -2.457216 -2.324006 0.549942 23 8 0 -1.765603 2.517472 -0.345319 24 1 0 -1.447811 2.735929 -1.227830 25 1 0 -0.951535 2.326018 0.377771 26 8 0 -0.118166 1.857643 1.271892 27 1 0 -0.324205 2.299276 2.102396 28 1 0 -0.424352 0.811207 1.272631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.298024 0.000000 3 C 4.467932 1.408636 0.000000 4 H 5.520726 2.092818 1.104836 0.000000 5 H 4.508917 2.094371 1.104351 1.790253 0.000000 6 H 3.899459 2.035906 1.099645 1.788050 1.778559 7 C 1.526642 3.383019 3.467687 4.565720 3.255928 8 H 2.160591 4.116913 4.238776 5.324386 3.803877 9 H 2.160385 3.410424 3.040274 4.068534 2.694188 10 H 2.190237 2.459555 2.896758 3.989790 2.859736 11 O 1.352965 5.421878 5.328409 6.337309 5.243981 12 H 2.004892 5.398627 5.034508 5.975469 4.862174 13 H 4.970577 0.961793 1.943834 2.395431 2.312498 14 O 1.525060 3.963709 4.110070 5.019768 4.496960 15 C 2.589114 3.324038 3.833373 4.630618 4.489347 16 H 3.480872 3.718183 4.055163 4.645593 4.869894 17 H 2.937096 4.013563 4.754224 5.557611 5.384185 18 H 2.883043 2.254638 2.963517 3.782640 3.650582 19 C 1.518468 4.975190 5.499765 6.559821 5.599279 20 H 2.156104 5.627675 6.125560 7.218417 6.050123 21 H 2.174461 4.457662 5.236670 6.262369 5.436403 22 H 2.149841 5.741141 6.246912 7.262089 6.453313 23 O 3.195864 5.602714 4.887877 5.664602 4.640886 24 H 3.525913 5.533426 4.740997 5.513152 4.285309 25 H 3.074561 4.883922 4.137009 4.850497 4.098952 26 O 3.195525 4.215127 3.548134 4.165323 3.856621 27 H 3.921569 4.981503 4.294316 4.759493 4.685847 28 H 2.319614 3.972863 3.672685 4.455774 4.046585 6 7 8 9 10 6 H 0.000000 7 C 3.189384 0.000000 8 H 4.126201 1.100040 0.000000 9 H 2.647668 1.097869 1.778384 0.000000 10 H 2.857845 1.097542 1.785965 1.782234 0.000000 11 O 4.633059 2.403414 2.748203 2.618123 3.343634 12 H 4.283480 2.546569 2.947418 2.301114 3.545312 13 H 2.835121 3.895378 4.432219 3.973354 2.918280 14 O 3.330404 2.466171 3.429592 2.750510 2.685062 15 C 3.231555 3.120506 4.108583 3.517659 2.796705 16 H 3.331681 4.024481 5.071448 4.205155 3.724286 17 H 4.267752 3.670020 4.500667 4.295231 3.312686 18 H 2.615899 2.843709 3.812294 3.220994 2.184992 19 C 5.077709 2.544234 2.782778 3.483269 2.849923 20 H 5.795794 2.859554 2.657976 3.821609 3.302286 21 H 4.971296 2.758852 3.053761 3.784541 2.622740 22 H 5.697613 3.480762 3.807425 4.294959 3.808295 23 O 4.081901 3.305943 3.762971 2.578476 4.208141 24 H 4.104061 3.236333 3.503650 2.381462 4.142188 25 H 3.207785 3.179549 3.917623 2.407817 3.866311 26 O 2.476628 3.365124 4.336831 2.747532 3.718495 27 H 3.198286 4.283846 5.247349 3.692707 4.636373 28 H 2.682736 2.807778 3.830647 2.548081 3.128109 11 12 13 14 15 11 O 0.000000 12 H 1.045398 0.000000 13 H 6.112973 6.103413 0.000000 14 O 2.297588 2.652594 4.816011 0.000000 15 C 3.649211 4.025806 4.172375 1.422877 0.000000 16 H 4.337142 4.570757 4.622519 2.049814 1.103414 17 H 4.025847 4.624199 4.744684 2.071974 1.097325 18 H 4.088471 4.357744 3.076490 2.105783 1.101470 19 C 2.362383 3.303665 5.530267 2.425661 2.990401 20 H 2.642632 3.577767 6.064948 3.398777 4.047813 21 H 3.313034 4.150691 4.928953 2.722308 2.738310 22 H 2.625033 3.630057 6.374621 2.599027 3.175664 23 O 2.453392 1.414851 6.312035 3.465427 4.724833 24 H 2.916466 1.922800 6.131961 4.021305 5.194246 25 H 2.716298 1.866160 5.674436 2.883591 3.984222 26 O 3.280487 2.751744 5.104697 2.399140 3.149234 27 H 3.849953 3.320396 5.895438 2.952851 3.637927 28 H 2.641238 2.460321 4.881742 1.313347 2.213662 16 17 18 19 20 16 H 0.000000 17 H 1.778915 0.000000 18 H 1.785000 1.807108 0.000000 19 C 3.994120 2.756186 3.356124 0.000000 20 H 5.070860 3.819682 4.288946 1.097997 0.000000 21 H 3.802489 2.310012 2.895043 1.098727 1.778112 22 H 4.006047 2.748275 3.836168 1.099422 1.785532 23 O 5.049163 5.526650 4.940001 4.626436 4.938928 24 H 5.609541 6.014552 5.224542 4.944258 5.122130 25 H 4.156773 4.897952 4.188905 4.566624 5.100114 26 O 3.073598 4.160750 3.375306 4.588036 5.348354 27 H 3.304453 4.594202 4.023866 5.235163 6.037155 28 H 2.346886 3.151766 2.632997 3.593029 4.440188 21 22 23 24 25 21 H 0.000000 22 H 1.793352 0.000000 23 O 5.365356 4.971894 0.000000 24 H 5.623334 5.457317 0.963089 0.000000 25 H 5.150345 4.890750 1.105540 1.729818 0.000000 26 O 4.959291 4.845467 2.400998 2.964448 1.308943 27 H 5.644204 5.323024 2.848955 3.541689 1.835372 28 H 3.946540 3.805834 2.707038 3.317277 1.836668 26 27 28 26 O 0.000000 27 H 0.962927 0.000000 28 H 1.090312 1.706719 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1456117 0.7862300 0.6247757 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 665.8439523115 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 665.8232923348 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6428 LenP2D= 17011. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 1.89D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= 0.001610 -0.001847 0.001526 Rot= 1.000000 -0.000667 -0.000122 0.000281 Ang= -0.08 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10967232. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1908. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1890 1400. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1908. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1627 890. Error on total polarization charges = 0.00744 SCF Done: E(RwB97XD) = -576.886474853 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6428 LenP2D= 17011. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004886605 -0.002463913 0.005578502 2 8 0.000103153 0.000003243 -0.000003731 3 6 -0.000008539 0.000011223 0.000031596 4 1 0.000025810 0.000013359 -0.000021045 5 1 0.000013564 -0.000002276 0.000003538 6 1 -0.000022264 -0.000102518 0.000071833 7 6 0.000210220 -0.000478939 0.000700571 8 1 -0.000874825 -0.000311009 0.001030633 9 1 0.000502790 -0.000347723 0.000320850 10 1 0.000873587 0.000359967 -0.000672669 11 8 -0.000613928 -0.002862373 0.001522185 12 1 -0.002547449 -0.014143304 0.002684734 13 1 0.000051358 0.000033120 -0.000039177 14 8 -0.004419975 -0.006379110 -0.003850954 15 6 -0.002541078 -0.001395011 -0.002675615 16 1 -0.003183389 0.000982397 -0.002958082 17 1 0.000975359 -0.002132075 0.000034862 18 1 -0.000739249 -0.000351103 -0.000669958 19 6 -0.000206577 -0.000266072 -0.000675472 20 1 -0.000106713 0.001126881 -0.000704731 21 1 -0.000581621 -0.000463717 -0.000120302 22 1 0.000051605 -0.000000096 -0.000261258 23 8 0.004185772 0.007835605 0.003814979 24 1 0.004937623 0.002099243 0.003607812 25 1 -0.013623676 0.007697582 -0.020660319 26 8 0.007899495 -0.004883066 0.005874150 27 1 0.000353510 -0.004578914 0.002473502 28 1 0.004398832 0.020998599 0.005563565 ------------------------------------------------------------------- Cartesian Forces: Max 0.020998599 RMS 0.004701181 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 40 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09996 NET REACTION COORDINATE UP TO THIS POINT = 0.59974 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.365999 -0.656085 -0.250182 2 8 0 2.923305 -0.549241 -0.378718 3 6 0 2.830262 0.855456 -0.428524 4 1 0 3.772370 1.346748 -0.125584 5 1 0 2.556130 1.222575 -1.433368 6 1 0 2.037211 1.166215 0.266981 7 6 0 -0.320465 -0.297451 -1.304290 8 1 0 -0.713690 -0.514758 -2.308458 9 1 0 -0.094180 0.775855 -1.253335 10 1 0 0.613216 -0.856690 -1.162864 11 8 0 -2.451911 0.158829 -0.289915 12 1 0 -2.197529 1.152914 -0.394923 13 1 0 3.528825 -0.842922 -1.065815 14 8 0 -0.750879 -0.460668 1.114634 15 6 0 0.336294 -1.243251 1.591448 16 1 0 0.659703 -0.819198 2.558011 17 1 0 0.005463 -2.273995 1.771431 18 1 0 1.200404 -1.228219 0.908225 19 6 0 -1.800980 -2.109232 -0.306177 20 1 0 -2.355074 -2.303907 -1.233515 21 1 0 -0.934077 -2.783265 -0.277167 22 1 0 -2.457150 -2.324050 0.549568 23 8 0 -1.761183 2.527086 -0.340679 24 1 0 -1.441452 2.738609 -1.223687 25 1 0 -0.968107 2.335961 0.352352 26 8 0 -0.107799 1.852126 1.278867 27 1 0 -0.323896 2.293758 2.105941 28 1 0 -0.418811 0.836799 1.279743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.292559 0.000000 3 C 4.463762 1.408656 0.000000 4 H 5.516313 2.092788 1.104857 0.000000 5 H 4.506927 2.094382 1.104371 1.790240 0.000000 6 H 3.894878 2.035897 1.099649 1.788149 1.778663 7 C 1.527384 3.382621 3.467455 4.565527 3.256062 8 H 2.163788 4.117380 4.239249 5.324930 3.804712 9 H 2.162011 3.409699 3.039574 4.067918 2.693718 10 H 2.188726 2.458846 2.895858 3.988903 2.858572 11 O 1.358260 5.422379 5.329715 6.338757 5.245905 12 H 1.996214 5.396344 5.036694 5.979114 4.866261 13 H 4.965830 0.961772 1.943867 2.395414 2.312468 14 O 1.509730 3.967061 4.115591 5.026398 4.501326 15 C 2.575687 3.325031 3.834675 4.632809 4.489709 16 H 3.466414 3.717680 4.054033 4.645611 4.867893 17 H 2.930095 4.013940 4.755287 5.558601 5.385410 18 H 2.873268 2.255132 2.963956 3.783415 3.650677 19 C 1.517887 4.975712 5.500250 6.560385 5.599635 20 H 2.158826 5.627683 6.125137 7.218059 6.049459 21 H 2.170755 4.458763 5.237695 6.263436 5.437380 22 H 2.147630 5.741163 6.246811 7.262060 6.453182 23 O 3.208885 5.604432 4.887067 5.662126 4.640572 24 H 3.532330 5.529470 4.735620 5.507001 4.280537 25 H 3.077939 4.899178 4.150816 4.866117 4.104714 26 O 3.195650 4.207344 3.541291 4.157356 3.853450 27 H 3.916487 4.980008 4.294291 4.759824 4.687077 28 H 2.338063 3.980118 3.670831 4.449831 4.044759 6 7 8 9 10 6 H 0.000000 7 C 3.189020 0.000000 8 H 4.126259 1.100091 0.000000 9 H 2.646993 1.098083 1.778414 0.000000 10 H 2.857336 1.097502 1.786052 1.781515 0.000000 11 O 4.634348 2.404207 2.747662 2.620648 3.344895 12 H 4.286177 2.540448 2.940157 2.302851 3.539566 13 H 2.835117 3.895053 4.432920 3.972627 2.917256 14 O 3.337471 2.462334 3.423721 2.750913 2.684136 15 C 3.233088 3.116274 4.103953 3.514952 2.795058 16 H 3.329897 4.018746 5.065710 4.199869 3.721355 17 H 4.269241 3.670560 4.500843 4.296594 3.314846 18 H 2.616248 2.841583 3.810489 3.219410 2.184544 19 C 5.078266 2.543758 2.780949 3.483389 2.851511 20 H 5.795292 2.858410 2.655315 3.820598 3.303055 21 H 4.972227 2.758762 3.053004 3.784926 2.624931 22 H 5.697463 3.479844 3.805457 4.294589 3.809556 23 O 4.080321 3.313944 3.771235 2.584309 4.214700 24 H 4.098245 3.237402 3.505818 2.380846 4.141441 25 H 3.226071 3.177855 3.907843 2.403313 3.871626 26 O 2.468898 3.367285 4.340293 2.751472 3.717472 27 H 3.198117 4.282995 5.246581 3.693445 4.635578 28 H 2.676985 2.823725 3.845627 2.554523 3.146318 11 12 13 14 15 11 O 0.000000 12 H 1.031476 0.000000 13 H 6.113488 6.101195 0.000000 14 O 2.291298 2.641062 4.818334 0.000000 15 C 3.644097 4.013419 4.172956 1.421876 0.000000 16 H 4.330054 4.557722 4.622179 2.049786 1.103929 17 H 4.025726 4.614106 4.744683 2.071615 1.097396 18 H 4.086423 4.349016 3.076822 2.106951 1.101683 19 C 2.359677 3.287358 5.530589 2.416440 2.986444 20 H 2.639095 3.560572 6.064888 3.388920 4.043373 21 H 3.310574 4.135660 4.929948 2.713877 2.734448 22 H 2.620963 3.612305 6.374566 2.588987 3.171272 23 O 2.467454 1.442806 6.314029 3.473518 4.727363 24 H 2.923734 1.942403 6.128290 4.022439 5.190431 25 H 2.711842 1.862659 5.686730 2.906785 4.005943 26 O 3.289863 2.767208 5.097632 2.406146 3.142655 27 H 3.850519 3.326612 5.894256 2.958355 3.634691 28 H 2.656496 2.463387 4.889472 1.349426 2.234715 16 17 18 19 20 16 H 0.000000 17 H 1.778531 0.000000 18 H 1.783662 1.807390 0.000000 19 C 3.990329 2.758050 3.355483 0.000000 20 H 5.066450 3.821352 4.287841 1.097667 0.000000 21 H 3.799464 2.310593 2.894707 1.098492 1.778657 22 H 4.001649 2.749530 3.834994 1.099548 1.786116 23 O 5.045861 5.534657 4.942982 4.636618 4.948572 24 H 5.601258 6.015854 5.221128 4.946984 5.124624 25 H 4.179681 4.920703 4.208897 4.570239 5.095785 26 O 3.059615 4.156961 3.367090 4.590380 5.351161 27 H 3.295805 4.591813 4.020240 5.233203 6.034581 28 H 2.353612 3.177862 2.650317 3.620033 4.464260 21 22 23 24 25 21 H 0.000000 22 H 1.792797 0.000000 23 O 5.374753 4.981007 0.000000 24 H 5.625337 5.459541 0.962639 0.000000 25 H 5.157899 4.896105 1.070415 1.694131 0.000000 26 O 4.958914 4.846831 2.410846 2.971071 1.353757 27 H 5.641603 5.319513 2.847136 3.540233 1.868653 28 H 3.974208 3.831311 2.699037 3.306031 1.846420 26 27 28 26 O 0.000000 27 H 0.962178 0.000000 28 H 1.061893 1.677599 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1440299 0.7867392 0.6243346 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 665.8754602064 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 665.8548014952 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6428 LenP2D= 17014. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 1.88D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= 0.001473 -0.001772 0.001436 Rot= 1.000000 -0.000598 -0.000140 0.000248 Ang= -0.08 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10967232. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1898. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1912 371. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1898. Iteration 1 A^-1*A deviation from orthogonality is 1.38D-15 for 1729 1472. Error on total polarization charges = 0.00744 SCF Done: E(RwB97XD) = -576.890661891 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6428 LenP2D= 17014. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004284136 -0.002898238 0.004907573 2 8 0.000121707 -0.000002309 -0.000005148 3 6 -0.000008219 0.000010242 0.000034620 4 1 0.000026793 0.000016635 -0.000025205 5 1 0.000017330 -0.000004354 0.000005414 6 1 -0.000014574 -0.000121836 0.000084403 7 6 0.000227075 -0.000567532 0.000832098 8 1 -0.000950225 -0.000345055 0.001161230 9 1 0.000493584 -0.000441549 0.000458004 10 1 0.000984317 0.000392289 -0.000759673 11 8 -0.000854892 -0.004481508 0.001757181 12 1 -0.002391385 -0.012936007 0.002552228 13 1 0.000067487 0.000039636 -0.000052892 14 8 -0.004403902 -0.006258395 -0.003086249 15 6 -0.002588171 -0.001574368 -0.002659532 16 1 -0.003467407 0.000991531 -0.003227867 17 1 0.001169191 -0.002445028 0.000032111 18 1 -0.000932964 -0.000370463 -0.000815446 19 6 -0.000155767 -0.000695203 -0.000791781 20 1 -0.000152466 0.001084588 -0.000879770 21 1 -0.000579976 -0.000814418 -0.000194906 22 1 0.000051317 -0.000081177 -0.000362513 23 8 0.000520759 0.008719918 0.001168818 24 1 0.005334638 0.002249875 0.003359769 25 1 -0.011105626 0.008122922 -0.018838777 26 8 0.010140583 -0.001594864 0.006145613 27 1 0.000195017 -0.004525796 0.003060419 28 1 0.003971641 0.018530467 0.006140277 ------------------------------------------------------------------- Cartesian Forces: Max 0.018838777 RMS 0.004388567 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 40 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09997 NET REACTION COORDINATE UP TO THIS POINT = 0.69971 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.360495 -0.660281 -0.243908 2 8 0 2.923478 -0.549249 -0.378727 3 6 0 2.830253 0.855466 -0.428477 4 1 0 3.772405 1.346774 -0.125620 5 1 0 2.556156 1.222567 -1.433360 6 1 0 2.037202 1.166045 0.267106 7 6 0 -0.320176 -0.298282 -1.303112 8 1 0 -0.715001 -0.515241 -2.306802 9 1 0 -0.093552 0.775204 -1.252606 10 1 0 0.614613 -0.856156 -1.163932 11 8 0 -2.453112 0.152918 -0.287518 12 1 0 -2.200921 1.135756 -0.391593 13 1 0 3.528926 -0.842865 -1.065892 14 8 0 -0.756705 -0.468442 1.110949 15 6 0 0.332872 -1.245525 1.587956 16 1 0 0.654925 -0.817874 2.553596 17 1 0 0.007134 -2.277455 1.771453 18 1 0 1.199006 -1.228721 0.907011 19 6 0 -1.801124 -2.110520 -0.307295 20 1 0 -2.355294 -2.302499 -1.234801 21 1 0 -0.934829 -2.784665 -0.277493 22 1 0 -2.457087 -2.324239 0.549004 23 8 0 -1.761529 2.538561 -0.339005 24 1 0 -1.433933 2.741869 -1.220040 25 1 0 -0.982261 2.347279 0.327881 26 8 0 -0.093702 1.850646 1.286313 27 1 0 -0.323841 2.288105 2.110831 28 1 0 -0.413405 0.860820 1.288082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.287533 0.000000 3 C 4.460261 1.408684 0.000000 4 H 5.512615 2.092759 1.104878 0.000000 5 H 4.505560 2.094399 1.104392 1.790216 0.000000 6 H 3.891138 2.035883 1.099647 1.788246 1.778789 7 C 1.528143 3.382124 3.467178 4.565294 3.256260 8 H 2.166387 4.117908 4.239784 5.325549 3.805699 9 H 2.164078 3.408858 3.038794 4.067237 2.693280 10 H 2.187662 2.457967 2.894755 3.987812 2.857144 11 O 1.362720 5.423015 5.331734 6.341023 5.248797 12 H 1.988435 5.394338 5.039111 5.982967 4.870585 13 H 4.961395 0.961755 1.943906 2.395395 2.312428 14 O 1.495661 3.971072 4.121751 5.033582 4.506447 15 C 2.562368 3.326241 3.836284 4.635379 4.490302 16 H 3.451490 3.717124 4.052762 4.645705 4.865582 17 H 2.923584 4.014354 4.756563 5.559783 5.386882 18 H 2.863353 2.255795 2.964512 3.784426 3.650754 19 C 1.517026 4.976399 5.501038 6.561259 5.600302 20 H 2.160642 5.627805 6.124769 7.217767 6.048789 21 H 2.166871 4.460255 5.239198 6.264974 5.438834 22 H 2.144756 5.741234 6.246756 7.262095 6.453077 23 O 3.225284 5.611188 4.891346 5.664831 4.644550 24 H 3.540177 5.525061 4.729521 5.500000 4.274879 25 H 3.084708 4.913652 4.163274 4.879910 4.109421 26 O 3.201733 4.199433 3.532761 4.146592 3.848746 27 H 3.913109 4.979313 4.295212 4.760992 4.689460 28 H 2.357482 3.987648 3.669866 4.444739 4.044180 6 7 8 9 10 6 H 0.000000 7 C 3.188584 0.000000 8 H 4.126300 1.100160 0.000000 9 H 2.646204 1.098308 1.778419 0.000000 10 H 2.856734 1.097463 1.786126 1.780645 0.000000 11 O 4.636481 2.405085 2.746812 2.624149 3.346232 12 H 4.289113 2.534666 2.932878 2.304852 3.534325 13 H 2.835109 3.894667 4.433747 3.971820 2.915992 14 O 3.345077 2.459106 3.418325 2.751875 2.684384 15 C 3.234974 3.111594 4.098840 3.511976 2.793541 16 H 3.327862 4.011857 5.058829 4.193482 3.717944 17 H 4.271058 3.671132 4.501004 4.298116 3.317470 18 H 2.616670 2.838711 3.808028 3.217199 2.183833 19 C 5.079229 2.543437 2.778958 3.483794 2.853602 20 H 5.794872 2.857142 2.652176 3.819430 3.304130 21 H 4.973698 2.758948 3.052328 3.785665 2.627868 22 H 5.697384 3.478682 3.803021 4.294024 3.811136 23 O 4.084302 3.324857 3.780628 2.593499 4.225003 24 H 4.091895 3.238807 3.508088 2.380221 4.140709 25 H 3.242864 3.177655 3.899616 2.399826 3.877823 26 O 2.459312 3.372581 4.346712 2.757297 3.719165 27 H 3.198885 4.283038 5.246640 3.695214 4.635854 28 H 2.672271 2.840158 3.861049 2.562174 3.164997 11 12 13 14 15 11 O 0.000000 12 H 1.020001 0.000000 13 H 6.114101 6.099243 0.000000 14 O 2.284643 2.629989 4.821355 0.000000 15 C 3.637960 4.001153 4.173704 1.420765 0.000000 16 H 4.321373 4.543860 4.621818 2.048422 1.104113 17 H 4.024784 4.604811 4.744639 2.071773 1.097569 18 H 4.083356 4.340119 3.077297 2.108180 1.101888 19 C 2.355554 3.271888 5.530990 2.408038 2.982303 20 H 2.633626 3.543504 6.064908 3.379614 4.038736 21 H 3.306762 4.121372 4.931254 2.706360 2.730552 22 H 2.614592 3.594705 6.374536 2.578966 3.166531 23 O 2.484397 1.470950 6.320705 3.486273 4.734870 24 H 2.934450 1.963211 6.124055 4.024704 5.187076 25 H 2.712442 1.862945 5.698284 2.931272 4.028102 26 O 3.305456 2.786900 5.090315 2.418366 3.139941 27 H 3.852907 3.333686 5.893925 2.964065 3.631970 28 H 2.672835 2.468221 4.897521 1.384258 2.254672 16 17 18 19 20 16 H 0.000000 17 H 1.778134 0.000000 18 H 1.782151 1.807668 0.000000 19 C 3.985951 2.760227 3.354533 0.000000 20 H 5.061371 3.823513 4.286421 1.097373 0.000000 21 H 3.796136 2.311435 2.894350 1.098101 1.779507 22 H 3.996516 2.751173 3.833451 1.099641 1.786840 23 O 5.046983 5.547631 4.950731 4.649358 4.958917 24 H 5.592444 6.018249 5.217500 4.951123 5.127843 25 H 4.201474 4.944792 4.228605 4.576676 5.093882 26 O 3.047532 4.157734 3.361171 4.598447 5.359051 27 H 3.286507 4.590104 4.017003 5.232361 6.032718 28 H 2.358149 3.203010 2.666697 3.646897 4.488035 21 22 23 24 25 21 H 0.000000 22 H 1.792306 0.000000 23 O 5.387388 4.991912 0.000000 24 H 5.628506 5.462766 0.961705 0.000000 25 H 5.167744 4.903783 1.043352 1.660051 0.000000 26 O 4.963778 4.853749 2.428277 2.978641 1.398132 27 H 5.640070 5.316367 2.851556 3.540185 1.901559 28 H 4.001559 3.855837 2.698085 3.297044 1.858802 26 27 28 26 O 0.000000 27 H 0.961334 0.000000 28 H 1.040177 1.649872 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1410633 0.7867970 0.6233178 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 665.6563086166 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 665.6356526737 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6428 LenP2D= 17003. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 1.87D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= 0.001174 -0.001486 0.001226 Rot= 1.000000 -0.000450 -0.000162 0.000181 Ang= -0.06 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10967232. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1907. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1912 370. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1907. Iteration 1 A^-1*A deviation from orthogonality is 1.10D-15 for 1615 1048. Error on total polarization charges = 0.00744 SCF Done: E(RwB97XD) = -576.894438954 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6428 LenP2D= 17003. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003252166 -0.003162232 0.003750292 2 8 0.000130396 -0.000010028 -0.000006453 3 6 -0.000003953 0.000005048 0.000032245 4 1 0.000023263 0.000019566 -0.000027075 5 1 0.000019100 -0.000007043 0.000008389 6 1 0.000015206 -0.000131604 0.000093173 7 6 0.000241874 -0.000651918 0.000939421 8 1 -0.000993173 -0.000371316 0.001289742 9 1 0.000451375 -0.000545427 0.000599729 10 1 0.001071175 0.000396401 -0.000825104 11 8 -0.001018713 -0.005579777 0.001890159 12 1 -0.002284932 -0.011108719 0.002278124 13 1 0.000080755 0.000043054 -0.000063488 14 8 -0.003887502 -0.005251785 -0.001899502 15 6 -0.002399338 -0.001684968 -0.002386051 16 1 -0.003569578 0.000932637 -0.003288420 17 1 0.001264834 -0.002603257 -0.000026932 18 1 -0.001153249 -0.000364375 -0.000986394 19 6 -0.000033229 -0.001204480 -0.000832236 20 1 -0.000162062 0.001004136 -0.001012999 21 1 -0.000530966 -0.001276901 -0.000295171 22 1 0.000033705 -0.000210186 -0.000474511 23 8 -0.002870278 0.008943920 -0.001216520 24 1 0.005327914 0.002469458 0.002254675 25 1 -0.007652272 0.007899780 -0.015078543 26 8 0.011231691 0.001480142 0.005697432 27 1 0.000037779 -0.003819386 0.003616678 28 1 0.003378008 0.014789257 0.005969337 ------------------------------------------------------------------- Cartesian Forces: Max 0.015078543 RMS 0.003850492 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 40 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09995 NET REACTION COORDINATE UP TO THIS POINT = 0.79966 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.355761 -0.665459 -0.238476 2 8 0 2.923691 -0.549270 -0.378741 3 6 0 2.830255 0.855467 -0.428429 4 1 0 3.772438 1.346811 -0.125662 5 1 0 2.556186 1.222556 -1.433344 6 1 0 2.037249 1.165839 0.267268 7 6 0 -0.319834 -0.299384 -1.301586 8 1 0 -0.716587 -0.515848 -2.304671 9 1 0 -0.092918 0.774277 -1.251511 10 1 0 0.616368 -0.855553 -1.165266 11 8 0 -2.454774 0.144665 -0.284586 12 1 0 -2.204783 1.118771 -0.388204 13 1 0 3.529064 -0.842793 -1.065995 14 8 0 -0.762478 -0.475554 1.108577 15 6 0 0.329257 -1.248262 1.584404 16 1 0 0.649318 -0.816464 2.548514 17 1 0 0.009157 -2.281660 1.771342 18 1 0 1.197006 -1.229292 0.905301 19 6 0 -1.801078 -2.112826 -0.308623 20 1 0 -2.355533 -2.301008 -1.236487 21 1 0 -0.935600 -2.787120 -0.278056 22 1 0 -2.457058 -2.324722 0.548159 23 8 0 -1.766672 2.551920 -0.340587 24 1 0 -1.425451 2.746033 -1.217773 25 1 0 -0.993104 2.359863 0.306052 26 8 0 -0.076356 1.853566 1.293971 27 1 0 -0.323977 2.282904 2.117279 28 1 0 -0.408026 0.882544 1.297131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.283326 0.000000 3 C 4.457805 1.408718 0.000000 4 H 5.510025 2.092736 1.104896 0.000000 5 H 4.505068 2.094425 1.104410 1.790179 0.000000 6 H 3.888695 2.035855 1.099628 1.788302 1.778930 7 C 1.528842 3.381499 3.466863 4.565024 3.256555 8 H 2.167969 4.118489 4.240386 5.326249 3.806875 9 H 2.166530 3.407849 3.037926 4.066486 2.692911 10 H 2.187320 2.456862 2.893409 3.986472 2.855398 11 O 1.366111 5.423864 5.334554 6.344177 5.252734 12 H 1.981599 5.392930 5.042078 5.987328 4.875439 13 H 4.957595 0.961744 1.943943 2.395375 2.312380 14 O 1.484116 3.975599 4.128163 5.040816 4.512036 15 C 2.549870 3.327704 3.838250 4.638343 4.491208 16 H 3.436634 3.716582 4.051423 4.645950 4.863017 17 H 2.917957 4.014790 4.758062 5.561179 5.388589 18 H 2.853551 2.256686 2.965224 3.785768 3.650778 19 C 1.515948 4.977254 5.502214 6.562518 5.601385 20 H 2.161155 5.628012 6.124434 7.217517 6.048077 21 H 2.163226 4.462313 5.241442 6.267235 5.441025 22 H 2.141215 5.741413 6.246839 7.262286 6.453072 23 O 3.245120 5.623019 4.900755 5.672761 4.652787 24 H 3.549952 5.520691 4.723170 5.492593 4.268593 25 H 3.095255 4.926792 4.173816 4.891119 4.112958 26 O 3.214150 4.191881 3.522960 4.133446 3.842746 27 H 3.912417 4.979827 4.297369 4.763158 4.693251 28 H 2.377521 3.994868 3.669434 4.440288 4.044459 6 7 8 9 10 6 H 0.000000 7 C 3.188107 0.000000 8 H 4.126325 1.100204 0.000000 9 H 2.645302 1.098521 1.778351 0.000000 10 H 2.856061 1.097443 1.786173 1.779571 0.000000 11 O 4.639571 2.406126 2.745600 2.628635 3.347828 12 H 4.292633 2.529519 2.925671 2.307368 3.529968 13 H 2.835084 3.894202 4.434723 3.970905 2.914415 14 O 3.352678 2.456798 3.413795 2.753254 2.686258 15 C 3.237278 3.106546 4.093303 3.508748 2.792372 16 H 3.325652 4.003735 5.050690 4.185876 3.714132 17 H 4.273248 3.671585 4.500965 4.299630 3.320565 18 H 2.617202 2.834763 3.804571 3.214037 2.182674 19 C 5.080753 2.543350 2.776809 3.484567 2.856329 20 H 5.794553 2.855662 2.648388 3.817988 3.305542 21 H 4.976053 2.759640 3.051854 3.786988 2.631862 22 H 5.697518 3.477251 3.799988 4.293223 3.813165 23 O 4.093962 3.338682 3.790977 2.606002 4.239086 24 H 4.085664 3.240984 3.510513 2.380042 4.140435 25 H 3.257336 3.179527 3.893848 2.398003 3.885110 26 O 2.448350 3.381035 4.355944 2.764890 3.723848 27 H 3.200901 4.284492 5.247933 3.698390 4.637808 28 H 2.668379 2.856232 3.876041 2.570329 3.183358 11 12 13 14 15 11 O 0.000000 12 H 1.010996 0.000000 13 H 6.114900 6.097879 0.000000 14 O 2.278035 2.619631 4.825035 0.000000 15 C 3.631006 3.989409 4.174661 1.419639 0.000000 16 H 4.311103 4.529385 4.621505 2.045190 1.103809 17 H 4.023040 4.596531 4.744531 2.072847 1.097872 18 H 4.079104 4.331134 3.077968 2.109270 1.102057 19 C 2.350354 3.257687 5.531457 2.401626 2.978146 20 H 2.626268 3.526641 6.064977 3.371859 4.034080 21 H 3.302015 4.108399 4.933000 2.701122 2.727033 22 H 2.606020 3.577438 6.374580 2.570037 3.161664 23 O 2.504295 1.499375 6.332070 3.503438 4.747619 24 H 2.949145 1.985831 6.119634 4.028655 5.185131 25 H 2.718903 1.868279 5.708724 2.955812 4.049863 26 O 3.327019 2.810665 5.083193 2.435145 3.141689 27 H 3.857631 3.342167 5.894840 2.969655 3.630400 28 H 2.689884 2.474771 4.905286 1.416199 2.272981 16 17 18 19 20 16 H 0.000000 17 H 1.777808 0.000000 18 H 1.780601 1.807897 0.000000 19 C 3.980983 2.762555 3.353021 0.000000 20 H 5.055613 3.826116 4.284433 1.097162 0.000000 21 H 3.792749 2.312594 2.893989 1.097570 1.780759 22 H 3.990718 2.753224 3.831410 1.099675 1.787689 23 O 5.052713 5.565726 4.963183 4.664982 4.969940 24 H 5.583992 6.022508 5.214205 4.957434 5.132058 25 H 4.220810 4.969440 4.247083 4.586457 5.095033 26 O 3.038015 4.163567 3.358054 4.612509 5.371997 27 H 3.277094 4.589760 4.014698 5.233476 6.032182 28 H 2.360203 3.226624 2.681326 3.673048 4.510766 21 22 23 24 25 21 H 0.000000 22 H 1.792004 0.000000 23 O 5.403697 5.004811 0.000000 24 H 5.633720 5.467658 0.961025 0.000000 25 H 5.180340 4.913971 1.026369 1.630366 0.000000 26 O 4.974489 4.866422 2.452885 2.987544 1.439704 27 H 5.640643 5.314356 2.862663 3.542641 1.932407 28 H 4.028149 3.878923 2.704599 3.291275 1.872706 26 27 28 26 O 0.000000 27 H 0.960980 0.000000 28 H 1.026108 1.625028 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1365942 0.7863650 0.6216940 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 665.1403206014 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 665.1196699310 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6429 LenP2D= 17001. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 1.86D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= 0.000829 -0.001085 0.001012 Rot= 1.000000 -0.000264 -0.000180 0.000104 Ang= -0.04 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10967232. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1885. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1789 691. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1885. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1789 691. Error on total polarization charges = 0.00744 SCF Done: E(RwB97XD) = -576.897702589 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6429 LenP2D= 17001. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002120619 -0.003106819 0.002576919 2 8 0.000130409 -0.000018582 -0.000011328 3 6 0.000007224 -0.000007564 0.000022883 4 1 0.000018268 0.000021867 -0.000026917 5 1 0.000017936 -0.000009705 0.000011506 6 1 0.000061667 -0.000132114 0.000100916 7 6 0.000219350 -0.000723613 0.000993981 8 1 -0.000990638 -0.000387293 0.001369784 9 1 0.000338005 -0.000616066 0.000760444 10 1 0.001100368 0.000358014 -0.000844164 11 8 -0.001138780 -0.005933094 0.001833065 12 1 -0.002172772 -0.008988666 0.001900512 13 1 0.000090176 0.000043161 -0.000069879 14 8 -0.003079081 -0.003866303 -0.000763948 15 6 -0.002059131 -0.001661167 -0.001925995 16 1 -0.003398007 0.000791174 -0.003044406 17 1 0.001230938 -0.002567934 -0.000138492 18 1 -0.001360389 -0.000342130 -0.001153210 19 6 0.000115644 -0.001662263 -0.000797620 20 1 -0.000123062 0.000863235 -0.001074451 21 1 -0.000435763 -0.001806772 -0.000415479 22 1 -0.000004969 -0.000407897 -0.000582967 23 8 -0.003820965 0.008173332 -0.002306457 24 1 0.004714307 0.002636375 0.000953702 25 1 -0.005367431 0.007485377 -0.011287088 26 8 0.010549187 0.003037861 0.005167244 27 1 0.000080042 -0.002738655 0.003710554 28 1 0.003156846 0.011566238 0.005040893 ------------------------------------------------------------------- Cartesian Forces: Max 0.011566238 RMS 0.003277401 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 40 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09994 NET REACTION COORDINATE UP TO THIS POINT = 0.89960 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.352123 -0.671395 -0.234053 2 8 0 2.923943 -0.549314 -0.378772 3 6 0 2.830284 0.855442 -0.428390 4 1 0 3.772472 1.346858 -0.125712 5 1 0 2.556217 1.222537 -1.433319 6 1 0 2.037400 1.165595 0.267478 7 6 0 -0.319511 -0.300803 -1.299695 8 1 0 -0.718451 -0.516598 -2.302036 9 1 0 -0.092426 0.773042 -1.249881 10 1 0 0.618451 -0.854939 -1.166848 11 8 0 -2.457013 0.134615 -0.281349 12 1 0 -2.209114 1.102591 -0.384887 13 1 0 3.529247 -0.842708 -1.066130 14 8 0 -0.767777 -0.481557 1.107665 15 6 0 0.325593 -1.251337 1.581050 16 1 0 0.643167 -0.815117 2.543144 17 1 0 0.011414 -2.286483 1.770970 18 1 0 1.194253 -1.229934 0.902971 19 6 0 -1.800756 -2.116322 -0.310121 20 1 0 -2.355706 -2.299559 -1.238565 21 1 0 -0.936333 -2.791071 -0.278973 22 1 0 -2.457112 -2.325756 0.546946 23 8 0 -1.773605 2.566020 -0.344447 24 1 0 -1.416903 2.751246 -1.217291 25 1 0 -1.002126 2.373924 0.287161 26 8 0 -0.057684 1.859534 1.302231 27 1 0 -0.323900 2.278905 2.124960 28 1 0 -0.401899 0.902586 1.305893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.280256 0.000000 3 C 4.456627 1.408748 0.000000 4 H 5.508771 2.092727 1.104908 0.000000 5 H 4.505590 2.094456 1.104424 1.790130 0.000000 6 H 3.887793 2.035807 1.099588 1.788276 1.779079 7 C 1.529450 3.380807 3.466596 4.564794 3.257028 8 H 2.168423 4.119108 4.241056 5.327029 3.808242 9 H 2.169134 3.406749 3.037082 4.065766 2.692769 10 H 2.187911 2.455558 2.891873 3.984937 2.853393 11 O 1.368456 5.425121 5.338232 6.348246 5.257669 12 H 1.975908 5.392319 5.045643 5.992179 4.880777 13 H 4.954743 0.961735 1.943958 2.395358 2.312326 14 O 1.475705 3.980312 4.134377 5.047591 4.517684 15 C 2.538830 3.329439 3.840553 4.641619 4.492455 16 H 3.422669 3.716206 4.050218 4.646448 4.860458 17 H 2.913393 4.015218 4.759717 5.562745 5.390428 18 H 2.844085 2.257862 2.966128 3.787514 3.650728 19 C 1.514884 4.978254 5.503808 6.564183 5.602925 20 H 2.160357 5.628259 6.124125 7.217296 6.047320 21 H 2.160538 4.465106 5.244691 6.270469 5.444214 22 H 2.137258 5.741816 6.247228 7.262801 6.453317 23 O 3.266602 5.636794 4.912120 5.682708 4.662397 24 H 3.561660 5.517224 4.717524 5.485751 4.262547 25 H 3.109361 4.939920 4.183918 4.901236 4.116740 26 O 3.231306 4.185501 3.513348 4.119704 3.836858 27 H 3.914901 4.981564 4.300549 4.765973 4.698121 28 H 2.398286 4.000917 3.668375 4.435341 4.044268 6 7 8 9 10 6 H 0.000000 7 C 3.187693 0.000000 8 H 4.126365 1.100185 0.000000 9 H 2.644358 1.098724 1.778233 0.000000 10 H 2.855392 1.097491 1.786178 1.778360 0.000000 11 O 4.643692 2.407391 2.744058 2.633802 3.349896 12 H 4.296793 2.525270 2.918786 2.310235 3.526827 13 H 2.835031 3.893733 4.435848 3.970004 2.912564 14 O 3.359768 2.455401 3.410238 2.754658 2.689693 15 C 3.239956 3.101349 4.087569 3.505284 2.791745 16 H 3.323517 3.994832 5.041715 4.177366 3.710288 17 H 4.275740 3.671705 4.500508 4.300816 3.323941 18 H 2.617883 2.829577 3.799915 3.209709 2.180899 19 C 5.082917 2.543512 2.774568 3.485681 2.859656 20 H 5.794380 2.853918 2.643960 3.816208 3.307216 21 H 4.979649 2.761118 3.051800 3.789162 2.637097 22 H 5.698094 3.475608 3.796405 4.292188 3.815688 23 O 4.106020 3.353441 3.801058 2.619340 4.254555 24 H 4.080568 3.244390 3.513305 2.380880 4.141229 25 H 3.270958 3.184060 3.890955 2.398515 3.894350 26 O 2.437549 3.391995 4.367306 2.773977 3.731203 27 H 3.203972 4.287561 5.250600 3.702803 4.641659 28 H 2.664144 2.871241 3.889916 2.577700 3.200696 11 12 13 14 15 11 O 0.000000 12 H 1.004565 0.000000 13 H 6.116073 6.097300 0.000000 14 O 2.272124 2.610496 4.829102 0.000000 15 C 3.623849 3.978771 4.175876 1.418489 0.000000 16 H 4.300101 4.515139 4.621372 2.040251 1.103072 17 H 4.020803 4.589584 4.744341 2.074818 1.098320 18 H 4.073862 4.322286 3.078880 2.109864 1.102188 19 C 2.344828 3.245574 5.531960 2.397837 2.974237 20 H 2.617581 3.510681 6.065049 3.366221 4.029685 21 H 3.297289 4.097779 4.935296 2.699080 2.724504 22 H 2.596055 3.561373 6.374790 2.563070 3.157086 23 O 2.526412 1.527393 6.345116 3.522506 4.763022 24 H 2.967250 2.009617 6.115861 4.034575 5.185332 25 H 2.730275 1.877433 5.719394 2.980255 4.071793 26 O 3.352588 2.836896 5.077137 2.454138 3.146769 27 H 3.865032 3.352175 5.896971 2.975242 3.630466 28 H 2.707879 2.482894 4.911869 1.445342 2.290053 16 17 18 19 20 16 H 0.000000 17 H 1.777719 0.000000 18 H 1.779308 1.807989 0.000000 19 C 3.975804 2.764752 3.350725 0.000000 20 H 5.049568 3.828933 4.281645 1.097066 0.000000 21 H 3.789929 2.314109 2.893706 1.097034 1.782420 22 H 3.984792 2.755612 3.828843 1.099650 1.788581 23 O 5.060737 5.586418 4.977299 4.682547 4.981180 24 H 5.577070 6.028972 5.211856 4.966238 5.137357 25 H 4.238683 4.994832 4.265102 4.599659 5.099163 26 O 3.030646 4.173002 3.357316 4.630919 5.388377 27 H 3.268497 4.591352 4.013726 5.237246 6.033562 28 H 2.360818 3.249198 2.694010 3.698934 4.532699 21 22 23 24 25 21 H 0.000000 22 H 1.792046 0.000000 23 O 5.422521 5.019087 0.000000 24 H 5.641690 5.474533 0.960938 0.000000 25 H 5.196346 4.926608 1.015386 1.605548 0.000000 26 O 4.990026 4.883069 2.480938 2.998436 1.478829 27 H 5.644344 5.314473 2.877855 3.548014 1.961256 28 H 4.054692 3.901550 2.715181 3.288500 1.887570 26 27 28 26 O 0.000000 27 H 0.961054 0.000000 28 H 1.016979 1.603498 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1310027 0.7855969 0.6196944 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 664.4045302001 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 664.3838886921 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6428 LenP2D= 16998. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 1.85D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= 0.000673 -0.000906 0.001000 Rot= 1.000000 -0.000124 -0.000180 0.000054 Ang= -0.03 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10990188. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1901. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1913 326. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1901. Iteration 1 A^-1*A deviation from orthogonality is 1.56D-15 for 1895 107. Error on total polarization charges = 0.00744 SCF Done: E(RwB97XD) = -576.900447953 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6428 LenP2D= 16998. LDataN: DoStor=T MaxTD1= 5 Len= 102 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 29 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=733301550. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 81 vectors produced by pass 0 Test12= 9.41D-15 1.15D-09 XBig12= 8.63D-02 4.94D-02. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.41D-15 1.15D-09 XBig12= 1.11D-02 1.64D-02. 81 vectors produced by pass 2 Test12= 9.41D-15 1.15D-09 XBig12= 2.87D-04 2.33D-03. 81 vectors produced by pass 3 Test12= 9.41D-15 1.15D-09 XBig12= 2.86D-06 1.86D-04. 81 vectors produced by pass 4 Test12= 9.41D-15 1.15D-09 XBig12= 1.91D-08 1.39D-05. 81 vectors produced by pass 5 Test12= 9.41D-15 1.15D-09 XBig12= 8.90D-11 8.72D-07. 50 vectors produced by pass 6 Test12= 9.41D-15 1.15D-09 XBig12= 3.61D-13 5.28D-08. 5 vectors produced by pass 7 Test12= 9.41D-15 1.15D-09 XBig12= 1.38D-15 2.89D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 541 with 87 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6428 LenP2D= 16998. LDataN: DoStor=T MaxTD1= 6 Len= 172 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001311257 -0.002814090 0.001852625 2 8 0.000127842 -0.000026986 -0.000021660 3 6 0.000023125 -0.000022967 0.000012030 4 1 0.000017202 0.000022172 -0.000026949 5 1 0.000013638 -0.000011958 0.000014057 6 1 0.000109650 -0.000125848 0.000108600 7 6 0.000142820 -0.000760621 0.000985294 8 1 -0.000944992 -0.000389234 0.001360034 9 1 0.000137637 -0.000636905 0.000939460 10 1 0.001030097 0.000285417 -0.000797647 11 8 -0.001175267 -0.005273273 0.001538779 12 1 -0.002126634 -0.007398956 0.001540407 13 1 0.000097917 0.000040484 -0.000074572 14 8 -0.002346172 -0.002641438 -0.000157409 15 6 -0.001691169 -0.001514542 -0.001445378 16 1 -0.002955734 0.000576217 -0.002526379 17 1 0.001089344 -0.002358816 -0.000268103 18 1 -0.001500341 -0.000319616 -0.001261592 19 6 0.000235377 -0.001943732 -0.000723775 20 1 -0.000039915 0.000648978 -0.001054290 21 1 -0.000337450 -0.002285417 -0.000538277 22 1 -0.000056303 -0.000677963 -0.000675278 23 8 -0.003180988 0.006958885 -0.002852295 24 1 0.003701910 0.002695128 0.000009697 25 1 -0.004040136 0.007002811 -0.008031374 26 8 0.008809831 0.003494190 0.004833301 27 1 0.000316669 -0.001589904 0.003480205 28 1 0.003230786 0.009067984 0.003780488 ------------------------------------------------------------------- Cartesian Forces: Max 0.009067984 RMS 0.002727056 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 40 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09993 NET REACTION COORDINATE UP TO THIS POINT = 0.99953 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.349444 -0.677731 -0.230181 2 8 0 2.924240 -0.549387 -0.378840 3 6 0 2.830361 0.855372 -0.428374 4 1 0 3.772518 1.346907 -0.125777 5 1 0 2.556241 1.222507 -1.433284 6 1 0 2.037696 1.165316 0.267745 7 6 0 -0.319332 -0.302542 -1.297448 8 1 0 -0.720581 -0.517493 -2.298953 9 1 0 -0.092377 0.771537 -1.247478 10 1 0 0.620684 -0.854385 -1.168588 11 8 0 -2.459817 0.123741 -0.278200 12 1 0 -2.214058 1.086817 -0.381699 13 1 0 3.529484 -0.842618 -1.066309 14 8 0 -0.772564 -0.486509 1.107576 15 6 0 0.321987 -1.254596 1.578063 16 1 0 0.636946 -0.814062 2.538001 17 1 0 0.013712 -2.291665 1.770210 18 1 0 1.190684 -1.230666 0.899986 19 6 0 -1.800126 -2.120962 -0.311716 20 1 0 -2.355676 -2.298354 -1.240950 21 1 0 -0.937045 -2.796822 -0.280363 22 1 0 -2.457309 -2.327727 0.545284 23 8 0 -1.779923 2.580308 -0.350329 24 1 0 -1.409089 2.757685 -1.218796 25 1 0 -1.010522 2.389726 0.271370 26 8 0 -0.039344 1.867344 1.311928 27 1 0 -0.323144 2.276775 2.133660 28 1 0 -0.394202 0.921484 1.313461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.278194 0.000000 3 C 4.456507 1.408764 0.000000 4 H 5.508588 2.092737 1.104912 0.000000 5 H 4.506964 2.094489 1.104433 1.790078 0.000000 6 H 3.888118 2.035741 1.099530 1.788139 1.779230 7 C 1.530018 3.380168 3.466500 4.564727 3.257782 8 H 2.168170 4.119778 4.241818 5.327909 3.809796 9 H 2.171517 3.405782 3.036504 4.065301 2.693153 10 H 2.189342 2.454199 2.890304 3.983365 2.851302 11 O 1.370252 5.426905 5.342642 6.353059 5.263301 12 H 1.970823 5.392520 5.049941 5.997685 4.886715 13 H 4.952801 0.961727 1.943941 2.395347 2.312275 14 O 1.469337 3.984940 4.140153 5.053746 4.523013 15 C 2.529070 3.331442 3.843137 4.645111 4.494011 16 H 3.409862 3.716144 4.049378 4.647291 4.858231 17 H 2.909388 4.015609 4.761420 5.564403 5.392237 18 H 2.834654 2.259370 2.967261 3.789715 3.650609 19 C 1.514159 4.979355 5.505777 6.566204 5.604875 20 H 2.158837 5.628466 6.123826 7.217083 6.046518 21 H 2.159430 4.468801 5.249169 6.274900 5.448603 22 H 2.133354 5.742609 6.248167 7.263883 6.454035 23 O 3.288550 5.650217 4.923029 5.692214 4.671052 24 H 3.575332 5.515432 4.713438 5.480331 4.257536 25 H 3.126613 4.954140 4.194790 4.911483 4.121897 26 O 3.251441 4.181162 3.505417 4.107084 3.832631 27 H 3.920477 4.984511 4.304532 4.769083 4.703767 28 H 2.419257 4.004922 3.665538 4.428763 4.042318 6 7 8 9 10 6 H 0.000000 7 C 3.187478 0.000000 8 H 4.126485 1.100099 0.000000 9 H 2.643515 1.098931 1.778156 0.000000 10 H 2.854850 1.097619 1.786117 1.777161 0.000000 11 O 4.648715 2.408788 2.742183 2.638922 3.352463 12 H 4.301784 2.521686 2.912069 2.313116 3.524659 13 H 2.834949 3.893391 4.437136 3.969408 2.910621 14 O 3.366215 2.454263 3.407067 2.755288 2.693956 15 C 3.242925 3.096169 4.081853 3.501512 2.791680 16 H 3.321761 3.985824 5.032590 4.168439 3.706844 17 H 4.278390 3.671247 4.499440 4.301267 3.327269 18 H 2.618757 2.823168 3.794043 3.204163 2.178413 19 C 5.085692 2.543829 2.772298 3.486918 2.863348 20 H 5.794384 2.851868 2.639009 3.814026 3.308927 21 H 4.984781 2.763597 3.052360 3.792355 2.643582 22 H 5.699425 3.473900 3.792473 4.290959 3.818656 23 O 4.118061 3.367667 3.809949 2.631414 4.269611 24 H 4.077471 3.249422 3.516756 2.383136 4.143616 25 H 3.284939 3.191745 3.891343 2.401754 3.906222 26 O 2.428426 3.405238 4.380639 2.784630 3.741177 27 H 3.207887 4.292481 5.254898 3.708246 4.647560 28 H 2.658402 2.884561 3.902142 2.583019 3.216251 11 12 13 14 15 11 O 0.000000 12 H 0.999312 0.000000 13 H 6.117736 6.097515 0.000000 14 O 2.267069 2.602153 4.833240 0.000000 15 C 3.617175 3.969181 4.177376 1.417517 0.000000 16 H 4.289569 4.501800 4.621541 2.034729 1.102158 17 H 4.018521 4.583427 4.744073 2.077474 1.098847 18 H 4.068009 4.313433 3.080079 2.109788 1.102268 19 C 2.339873 3.235132 5.532478 2.396186 2.970726 20 H 2.608500 3.495389 6.065045 3.362231 4.025685 21 H 3.293710 4.089460 4.938270 2.700180 2.723484 22 H 2.586083 3.546488 6.375302 2.558245 3.153209 23 O 2.549937 1.555626 6.357582 3.541981 4.779456 24 H 2.987710 2.034824 6.113505 4.042520 5.188202 25 H 2.745391 1.890124 5.731412 3.004762 4.094399 26 O 3.380437 2.864782 5.073110 2.473863 3.154029 27 H 3.875306 3.364311 5.900268 2.981705 3.632556 28 H 2.727003 2.492544 4.916368 1.472410 2.306136 16 17 18 19 20 16 H 0.000000 17 H 1.777986 0.000000 18 H 1.778561 1.807836 0.000000 19 C 3.970918 2.766508 3.347505 0.000000 20 H 5.043746 3.831596 4.277877 1.097078 0.000000 21 H 3.788398 2.316025 2.893665 1.096667 1.784296 22 H 3.979512 2.758205 3.825860 1.099587 1.789364 23 O 5.070054 5.608023 4.991123 4.701471 4.992598 24 H 5.572895 6.037752 5.211046 4.977640 5.143933 25 H 4.256292 5.021055 4.283422 4.616250 5.106333 26 O 3.024990 4.184518 3.358621 4.652221 5.406997 27 H 3.261677 4.595238 4.014445 5.244181 6.037465 28 H 2.361119 3.270984 2.704547 3.724821 4.554091 21 22 23 24 25 21 H 0.000000 22 H 1.792469 0.000000 23 O 5.443240 5.034856 0.000000 24 H 5.652966 5.483808 0.960841 0.000000 25 H 5.216329 4.941921 1.007377 1.585826 0.000000 26 O 5.009561 4.902338 2.510185 3.012221 1.516190 27 H 5.652059 5.317804 2.895607 3.556616 1.988309 28 H 4.081758 3.924777 2.727658 3.288458 1.903034 26 27 28 26 O 0.000000 27 H 0.960947 0.000000 28 H 1.010237 1.585746 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1245641 0.7846288 0.6175036 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 663.5314099159 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 663.5107821841 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6426 LenP2D= 16993. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 1.85D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= 0.000654 -0.000810 0.001075 Rot= 1.000000 -0.000031 -0.000148 0.000039 Ang= -0.02 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11001675. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 1908. Iteration 1 A*A^-1 deviation from orthogonality is 6.90D-15 for 1912 1462. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 1908. Iteration 1 A^-1*A deviation from orthogonality is 1.28D-15 for 1881 90. Error on total polarization charges = 0.00743 SCF Done: E(RwB97XD) = -576.902711510 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6426 LenP2D= 16993. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000859656 -0.002503658 0.001403723 2 8 0.000125160 -0.000034916 -0.000034401 3 6 0.000039491 -0.000034513 0.000004085 4 1 0.000022964 0.000019089 -0.000028896 5 1 0.000006298 -0.000013706 0.000016418 6 1 0.000144704 -0.000112868 0.000114475 7 6 0.000036239 -0.000738046 0.000937195 8 1 -0.000878646 -0.000374664 0.001270496 9 1 -0.000086530 -0.000647448 0.001094428 10 1 0.000865347 0.000193866 -0.000690644 11 8 -0.001216746 -0.004482124 0.001186654 12 1 -0.001983636 -0.005781640 0.001198457 13 1 0.000104405 0.000035157 -0.000078868 14 8 -0.001746041 -0.001768001 0.000086292 15 6 -0.001390856 -0.001271071 -0.001087881 16 1 -0.002374887 0.000320910 -0.001907354 17 1 0.000868128 -0.002039903 -0.000381938 18 1 -0.001537666 -0.000304059 -0.001278189 19 6 0.000304380 -0.001996146 -0.000629703 20 1 0.000071185 0.000394562 -0.000970165 21 1 -0.000288044 -0.002586490 -0.000641635 22 1 -0.000109525 -0.000999480 -0.000740049 23 8 -0.002438112 0.005488074 -0.002898209 24 1 0.002826277 0.002734112 -0.000890531 25 1 -0.002910687 0.006412411 -0.005334289 26 8 0.006922002 0.003567871 0.004087754 27 1 0.000501867 -0.000475681 0.003497950 28 1 0.003263272 0.006998365 0.002694825 ------------------------------------------------------------------- Cartesian Forces: Max 0.006998365 RMS 0.002228518 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 40 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09991 NET REACTION COORDINATE UP TO THIS POINT = 1.09944 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.347364 -0.684380 -0.226502 2 8 0 2.924595 -0.549494 -0.378955 3 6 0 2.830498 0.855259 -0.428372 4 1 0 3.772599 1.346955 -0.125864 5 1 0 2.556245 1.222467 -1.433228 6 1 0 2.038143 1.165016 0.268086 7 6 0 -0.319394 -0.304601 -1.294876 8 1 0 -0.722998 -0.518530 -2.295504 9 1 0 -0.092954 0.769704 -1.244149 10 1 0 0.622871 -0.853984 -1.170368 11 8 0 -2.463120 0.112603 -0.275338 12 1 0 -2.219553 1.071863 -0.378724 13 1 0 3.529793 -0.842524 -1.066542 14 8 0 -0.776861 -0.490453 1.107888 15 6 0 0.318379 -1.257863 1.575358 16 1 0 0.631013 -0.813555 2.533372 17 1 0 0.015813 -2.296982 1.768968 18 1 0 1.186343 -1.231522 0.896387 19 6 0 -1.799197 -2.126599 -0.313358 20 1 0 -2.355303 -2.297600 -1.243584 21 1 0 -0.937855 -2.804451 -0.282323 22 1 0 -2.457691 -2.331089 0.543094 23 8 0 -1.785183 2.593635 -0.357683 24 1 0 -1.402005 2.765477 -1.222290 25 1 0 -1.018126 2.407381 0.258607 26 8 0 -0.022407 1.877008 1.322199 27 1 0 -0.321506 2.276705 2.143776 28 1 0 -0.384776 0.939554 1.319925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.276806 0.000000 3 C 4.457104 1.408769 0.000000 4 H 5.509126 2.092769 1.104911 0.000000 5 H 4.508926 2.094522 1.104442 1.790032 0.000000 6 H 3.889285 2.035683 1.099468 1.787914 1.779382 7 C 1.530483 3.379697 3.466687 4.564934 3.258892 8 H 2.167512 4.120565 4.242736 5.328955 3.811565 9 H 2.173363 3.405063 3.036344 4.065253 2.694254 10 H 2.191227 2.452954 2.888890 3.981947 2.849329 11 O 1.372034 5.429234 5.347649 6.358471 5.269396 12 H 1.966793 5.393613 5.054938 6.003790 4.893149 13 H 4.951499 0.961721 1.943899 2.395338 2.312238 14 O 1.464131 3.989357 4.145368 5.059229 4.527799 15 C 2.519977 3.333690 3.845902 4.648749 4.495739 16 H 3.398171 3.716436 4.049025 4.648538 4.856524 17 H 2.905278 4.016005 4.763127 5.566157 5.393920 18 H 2.824875 2.261234 2.968651 3.792395 3.650452 19 C 1.513834 4.980540 5.508065 6.568534 5.607159 20 H 2.157053 5.628569 6.123531 7.216873 6.045672 21 H 2.159981 4.473555 5.255026 6.280687 5.454300 22 H 2.129966 5.743976 6.249920 7.265811 6.455475 23 O 3.309724 5.662308 4.932693 5.700604 4.678130 24 H 3.591112 5.515408 4.710979 5.476393 4.253601 25 H 3.146857 4.969371 4.206297 4.921724 4.128251 26 O 3.273331 4.179313 3.499648 4.096329 3.830176 27 H 3.929201 4.988862 4.309476 4.772567 4.710396 28 H 2.440323 4.006918 3.660824 4.420412 4.038502 6 7 8 9 10 6 H 0.000000 7 C 3.187570 0.000000 8 H 4.126769 1.099964 0.000000 9 H 2.642859 1.099081 1.778159 0.000000 10 H 2.854558 1.097810 1.786008 1.776010 0.000000 11 O 4.654487 2.410203 2.739968 2.643494 3.355400 12 H 4.307553 2.518847 2.905697 2.315747 3.523487 13 H 2.834867 3.893294 4.438644 3.969273 2.908798 14 O 3.371957 2.452976 3.403934 2.754597 2.698491 15 C 3.246057 3.090906 4.076108 3.497119 2.791925 16 H 3.320584 3.977158 5.023786 4.159387 3.703969 17 H 4.281108 3.670025 4.497629 4.300613 3.330234 18 H 2.619870 2.815681 3.787098 3.197406 2.175204 19 C 5.089006 2.544184 2.770017 3.488009 2.867129 20 H 5.794586 2.849492 2.633638 3.811375 3.310425 21 H 4.991611 2.767130 3.053604 3.796519 2.651191 22 H 5.701833 3.472334 3.788426 4.289654 3.821996 23 O 4.129209 3.380331 3.816930 2.641247 4.283136 24 H 4.076435 3.256178 3.521014 2.386881 4.147688 25 H 3.299143 3.202558 3.895066 2.407531 3.920630 26 O 2.421560 3.420043 4.395134 2.795933 3.753344 27 H 3.212788 4.299705 5.261344 3.715013 4.655814 28 H 2.650987 2.896443 3.913021 2.586211 3.230122 11 12 13 14 15 11 O 0.000000 12 H 0.995085 0.000000 13 H 6.119909 6.098603 0.000000 14 O 2.262843 2.594650 4.837290 0.000000 15 C 3.611092 3.960702 4.179153 1.416685 0.000000 16 H 4.280219 4.490081 4.622028 2.029410 1.101335 17 H 4.016266 4.578052 4.743798 2.080602 1.099454 18 H 4.061797 4.304837 3.081585 2.109049 1.102296 19 C 2.335864 3.226628 5.533017 2.396265 2.967504 20 H 2.599655 3.481335 6.064895 3.359565 4.021948 21 H 3.291760 4.083853 4.942068 2.704291 2.724158 22 H 2.577109 3.533630 6.376262 2.555801 3.150229 23 O 2.573305 1.582691 6.368567 3.560367 4.795379 24 H 3.010053 2.061144 6.112656 4.052359 5.193632 25 H 2.763893 1.906102 5.744691 3.029344 4.117534 26 O 3.409154 2.892896 5.071495 2.493993 3.163486 27 H 3.888696 3.378939 5.904933 2.989578 3.636719 28 H 2.747404 2.503861 4.918829 1.497869 2.321275 16 17 18 19 20 16 H 0.000000 17 H 1.778577 0.000000 18 H 1.778428 1.807413 0.000000 19 C 3.966595 2.767558 3.343367 0.000000 20 H 5.038439 3.833753 4.273086 1.097185 0.000000 21 H 3.788555 2.318362 2.894077 1.096521 1.786080 22 H 3.975450 2.760825 3.822675 1.099518 1.789923 23 O 5.079876 5.628887 5.003448 4.720463 5.003402 24 H 5.572039 6.048663 5.211942 4.991625 5.152085 25 H 4.274183 5.047895 4.302100 4.636182 5.116782 26 O 3.022090 4.198006 3.362343 4.675564 5.427062 27 H 3.257113 4.601399 4.017119 5.254537 6.044402 28 H 2.361709 3.292002 2.713185 3.750933 4.575339 21 22 23 24 25 21 H 0.000000 22 H 1.793122 0.000000 23 O 5.464703 5.051393 0.000000 24 H 5.667722 5.496001 0.961196 0.000000 25 H 5.240443 4.960481 1.001439 1.571194 0.000000 26 O 5.032752 4.923991 2.538294 3.027720 1.550477 27 H 5.664273 5.325151 2.915492 3.568861 2.014005 28 H 4.109827 3.949373 2.740710 3.291140 1.918865 26 27 28 26 O 0.000000 27 H 0.961357 0.000000 28 H 1.005055 1.571847 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1176820 0.7835781 0.6152286 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 662.5809949882 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 662.5603865858 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6426 LenP2D= 16986. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 1.84D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= 0.000576 -0.000759 0.001048 Rot= 1.000000 0.000068 -0.000107 0.000014 Ang= 0.01 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11070723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 1905. Iteration 1 A*A^-1 deviation from orthogonality is 3.80D-15 for 1900 1411. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 1905. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 1903 107. Error on total polarization charges = 0.00743 SCF Done: E(RwB97XD) = -576.904557222 A.U. after 9 cycles NFock= 9 Conv=0.86D-08 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6426 LenP2D= 16986. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000421231 -0.002062494 0.001019377 2 8 0.000122036 -0.000038189 -0.000044113 3 6 0.000054461 -0.000044531 -0.000002753 4 1 0.000033229 0.000012529 -0.000032669 5 1 -0.000003618 -0.000014808 0.000022126 6 1 0.000163982 -0.000096961 0.000117447 7 6 -0.000052614 -0.000699763 0.000856278 8 1 -0.000805643 -0.000345530 0.001131630 9 1 -0.000304650 -0.000620995 0.001203633 10 1 0.000641830 0.000096802 -0.000552298 11 8 -0.001120165 -0.003873806 0.000847722 12 1 -0.001699477 -0.004302823 0.000874201 13 1 0.000109427 0.000029020 -0.000083366 14 8 -0.001215402 -0.001117093 0.000202148 15 6 -0.001099234 -0.001011067 -0.000764357 16 1 -0.001771555 0.000036233 -0.001352355 17 1 0.000589312 -0.001630950 -0.000482146 18 1 -0.001475295 -0.000289847 -0.001212416 19 6 0.000339625 -0.001910340 -0.000510965 20 1 0.000197999 0.000152198 -0.000837757 21 1 -0.000286935 -0.002675006 -0.000711287 22 1 -0.000152912 -0.001321457 -0.000775513 23 8 -0.001667844 0.004204612 -0.003090651 24 1 0.001962723 0.002635103 -0.001222173 25 1 -0.002033688 0.005772804 -0.003287565 26 8 0.005091611 0.003679719 0.003810970 27 1 0.000822832 0.000224156 0.003108224 28 1 0.003138733 0.005212485 0.001768625 ------------------------------------------------------------------- Cartesian Forces: Max 0.005772804 RMS 0.001819746 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 40 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09990 NET REACTION COORDINATE UP TO THIS POINT = 1.19934 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.346047 -0.691108 -0.223172 2 8 0 2.925021 -0.549636 -0.379124 3 6 0 2.830704 0.855096 -0.428382 4 1 0 3.772738 1.346985 -0.125988 5 1 0 2.556213 1.222416 -1.433138 6 1 0 2.038740 1.164702 0.268505 7 6 0 -0.319792 -0.306943 -1.292066 8 1 0 -0.725690 -0.519665 -2.291837 9 1 0 -0.094380 0.767602 -1.239796 10 1 0 0.624731 -0.853844 -1.172021 11 8 0 -2.466739 0.101344 -0.272977 12 1 0 -2.225186 1.058123 -0.376159 13 1 0 3.530185 -0.842430 -1.066839 14 8 0 -0.780421 -0.493232 1.108499 15 6 0 0.314935 -1.260972 1.573032 16 1 0 0.625824 -0.813914 2.529504 17 1 0 0.017343 -2.302033 1.767146 18 1 0 1.181432 -1.232533 0.892337 19 6 0 -1.798007 -2.133056 -0.314932 20 1 0 -2.354431 -2.297480 -1.246331 21 1 0 -0.938845 -2.813752 -0.284888 22 1 0 -2.458286 -2.336265 0.540354 23 8 0 -1.789201 2.605601 -0.366702 24 1 0 -1.395933 2.774628 -1.227576 25 1 0 -1.024873 2.426741 0.248912 26 8 0 -0.007605 1.888518 1.333339 27 1 0 -0.318549 2.278791 2.155236 28 1 0 -0.373880 0.956317 1.325065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.276254 0.000000 3 C 4.458487 1.408757 0.000000 4 H 5.510465 2.092815 1.104909 0.000000 5 H 4.511455 2.094548 1.104448 1.789998 0.000000 6 H 3.891343 2.035650 1.099416 1.787625 1.779523 7 C 1.530790 3.379522 3.467263 4.565525 3.260406 8 H 2.166475 4.121536 4.243863 5.330210 3.813541 9 H 2.174403 3.404798 3.036802 4.065815 2.696271 10 H 2.193346 2.452052 2.887870 3.980927 2.847746 11 O 1.373467 5.431953 5.353055 6.364299 5.275683 12 H 1.963695 5.395324 5.060235 6.010085 4.899589 13 H 4.950990 0.961719 1.943835 2.395322 2.312225 14 O 1.460285 3.993307 4.149725 5.063755 4.531721 15 C 2.511962 3.336085 3.848701 4.652366 4.497511 16 H 3.388300 3.717025 4.049220 4.650182 4.855469 17 H 2.900910 4.016461 4.764747 5.567969 5.395315 18 H 2.815253 2.263419 2.970285 3.795493 3.650292 19 C 1.513904 4.981800 5.510617 6.571118 5.609707 20 H 2.155024 5.628465 6.123186 7.216612 6.044749 21 H 2.162230 4.479348 5.262180 6.287765 5.461186 22 H 2.127578 5.746083 6.252732 7.268838 6.457870 23 O 3.329456 5.672703 4.940809 5.707646 4.683280 24 H 3.608690 5.517358 4.710390 5.474196 4.251009 25 H 3.169700 4.985470 4.218325 4.931885 4.135682 26 O 3.296759 4.180600 3.496802 4.088262 3.830177 27 H 3.941177 4.994369 4.315064 4.776073 4.717691 28 H 2.460925 4.006857 3.654337 4.410512 4.032858 6 7 8 9 10 6 H 0.000000 7 C 3.188070 0.000000 8 H 4.127289 1.099794 0.000000 9 H 2.642510 1.099177 1.778313 0.000000 10 H 2.854656 1.098014 1.785861 1.775049 0.000000 11 O 4.660823 2.411353 2.737280 2.647023 3.358252 12 H 4.313701 2.516509 2.899608 2.317457 3.522931 13 H 2.834807 3.893558 4.440413 3.969834 2.907379 14 O 3.376685 2.451447 3.400879 2.752243 2.702826 15 C 3.249182 3.085748 4.070584 3.492084 2.792319 16 H 3.320146 3.969334 5.015826 4.150604 3.701741 17 H 4.283715 3.667809 4.494917 4.298470 3.332398 18 H 2.621235 2.807491 3.779453 3.189706 2.171382 19 C 5.092763 2.544524 2.767860 3.488773 2.870653 20 H 5.794944 2.846767 2.628024 3.808228 3.311347 21 H 5.000034 2.771592 3.055506 3.801455 2.659514 22 H 5.705603 3.471177 3.784605 4.288470 3.825546 23 O 4.139179 3.390925 3.821582 2.648198 4.294574 24 H 4.077634 3.264708 3.526222 2.392142 4.153550 25 H 3.313434 3.216330 3.902079 2.415536 3.937319 26 O 2.417707 3.436606 4.410996 2.808025 3.767920 27 H 3.218347 4.309282 5.270064 3.722927 4.666242 28 H 2.642059 2.906566 3.922279 2.586937 3.241812 11 12 13 14 15 11 O 0.000000 12 H 0.992179 0.000000 13 H 6.122420 6.100281 0.000000 14 O 2.259572 2.588099 4.841008 0.000000 15 C 3.605741 3.953449 4.181140 1.415988 0.000000 16 H 4.272651 4.480587 4.622750 2.024751 1.100614 17 H 4.013601 4.573111 4.743624 2.083748 1.100023 18 H 4.055408 4.296653 3.083374 2.107643 1.102257 19 C 2.332704 3.220226 5.533598 2.398054 2.964704 20 H 2.591214 3.469002 6.064494 3.358280 4.018541 21 H 3.291259 4.080982 4.946694 2.711354 2.726712 22 H 2.569731 3.523663 6.377805 2.556323 3.148560 23 O 2.595987 1.607751 6.377693 3.577236 4.810441 24 H 3.033865 2.087813 6.113557 4.063866 5.201591 25 H 2.785466 1.924729 5.759099 3.053668 4.140966 26 O 3.438252 2.920548 5.072956 2.514066 3.175023 27 H 3.905408 3.396065 5.910713 2.998849 3.642826 28 H 2.768533 2.516319 4.919188 1.520976 2.335021 16 17 18 19 20 16 H 0.000000 17 H 1.779309 0.000000 18 H 1.778836 1.806716 0.000000 19 C 3.963069 2.767508 3.338488 0.000000 20 H 5.033867 3.834889 4.267358 1.097336 0.000000 21 H 3.790560 2.320990 2.895114 1.096544 1.787398 22 H 3.973160 2.763138 3.819642 1.099444 1.790121 23 O 5.090524 5.648166 5.014091 4.738948 5.013326 24 H 5.575014 6.061205 5.214804 5.007989 5.161914 25 H 4.292754 5.074697 4.321118 4.659121 5.130472 26 O 3.022446 4.213019 3.368864 4.700574 5.448382 27 H 3.255263 4.609489 4.021722 5.268294 6.054563 28 H 2.363006 3.311395 2.719800 3.776500 4.595852 21 22 23 24 25 21 H 0.000000 22 H 1.793801 0.000000 23 O 5.486272 5.068773 0.000000 24 H 5.685735 5.511388 0.961423 0.000000 25 H 5.268312 4.982553 0.997582 1.561643 0.000000 26 O 5.059368 4.948075 2.564845 3.044820 1.581296 27 H 5.680930 5.337140 2.937651 3.584693 2.038345 28 H 4.138182 3.975124 2.754151 3.296486 1.934953 26 27 28 26 O 0.000000 27 H 0.961516 0.000000 28 H 1.001611 1.562429 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1104570 0.7824492 0.6129298 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 661.5758527462 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 661.5552700891 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6425 LenP2D= 16978. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 1.84D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= 0.000475 -0.000657 0.000996 Rot= 1.000000 0.000172 -0.000053 -0.000018 Ang= 0.02 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11070723. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1894. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1921 374. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1894. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1887 17. Error on total polarization charges = 0.00742 SCF Done: E(RwB97XD) = -576.906067548 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6425 LenP2D= 16978. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000207569 -0.001681757 0.000796752 2 8 0.000118208 -0.000039890 -0.000051207 3 6 0.000062643 -0.000048933 -0.000003950 4 1 0.000045018 0.000003620 -0.000038213 5 1 -0.000015194 -0.000014678 0.000028926 6 1 0.000169026 -0.000079685 0.000118627 7 6 -0.000141439 -0.000641118 0.000740944 8 1 -0.000723828 -0.000295670 0.000951371 9 1 -0.000488351 -0.000569433 0.001253945 10 1 0.000399361 -0.000001351 -0.000395077 11 8 -0.000941418 -0.002990716 0.000526086 12 1 -0.001472661 -0.003410227 0.000593867 13 1 0.000110985 0.000024231 -0.000086208 14 8 -0.000852560 -0.000735684 0.000157702 15 6 -0.000845468 -0.000757654 -0.000543677 16 1 -0.001194895 -0.000226389 -0.000877930 17 1 0.000281805 -0.001223144 -0.000548729 18 1 -0.001304777 -0.000283053 -0.001071428 19 6 0.000328433 -0.001739345 -0.000392193 20 1 0.000305941 -0.000061786 -0.000693381 21 1 -0.000283886 -0.002553641 -0.000732322 22 1 -0.000182327 -0.001588819 -0.000768307 23 8 -0.000897357 0.003059411 -0.002686660 24 1 0.001411219 0.002487441 -0.001462654 25 1 -0.001511211 0.005127745 -0.002038512 26 8 0.003461550 0.003338128 0.003076269 27 1 0.000976936 0.000705709 0.002971393 28 1 0.002976677 0.004196689 0.001174564 ------------------------------------------------------------------- Cartesian Forces: Max 0.005127745 RMS 0.001496239 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 40 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09988 NET REACTION COORDINATE UP TO THIS POINT = 1.29923 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.345275 -0.697760 -0.220051 2 8 0 2.925514 -0.549809 -0.379352 3 6 0 2.830974 0.854889 -0.428392 4 1 0 3.772953 1.346980 -0.126164 5 1 0 2.556122 1.222357 -1.433000 6 1 0 2.039464 1.164389 0.269005 7 6 0 -0.320606 -0.309498 -1.289173 8 1 0 -0.728595 -0.520789 -2.288202 9 1 0 -0.096765 0.765313 -1.234471 10 1 0 0.625995 -0.854068 -1.173373 11 8 0 -2.470448 0.090510 -0.271239 12 1 0 -2.230795 1.045265 -0.374218 13 1 0 3.530653 -0.842331 -1.067208 14 8 0 -0.783351 -0.495223 1.109112 15 6 0 0.311750 -1.263819 1.571013 16 1 0 0.621764 -0.815353 2.526516 17 1 0 0.017964 -2.306521 1.764749 18 1 0 1.176381 -1.233738 0.888143 19 6 0 -1.796700 -2.140031 -0.316367 20 1 0 -2.353015 -2.298143 -1.249082 21 1 0 -0.939977 -2.824090 -0.287965 22 1 0 -2.459087 -2.343441 0.537161 23 8 0 -1.791666 2.616166 -0.376530 24 1 0 -1.390624 2.784839 -1.234138 25 1 0 -1.030688 2.447193 0.241686 26 8 0 0.004258 1.901603 1.344358 27 1 0 -0.314289 2.282512 2.167933 28 1 0 -0.361909 0.972599 1.329248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.276319 0.000000 3 C 4.460402 1.408730 0.000000 4 H 5.512353 2.092861 1.104908 0.000000 5 H 4.514310 2.094564 1.104451 1.789980 0.000000 6 H 3.893999 2.035664 1.099382 1.787312 1.779639 7 C 1.530920 3.379765 3.468313 4.566589 3.262334 8 H 2.165378 4.122749 4.245222 5.331689 3.815664 9 H 2.174490 3.405135 3.038000 4.067112 2.699280 10 H 2.195258 2.451700 2.887467 3.980529 2.846812 11 O 1.374774 5.434897 5.358549 6.370230 5.281777 12 H 1.961135 5.397389 5.065637 6.016440 4.905808 13 H 4.951086 0.961722 1.943757 2.395278 2.312239 14 O 1.457208 3.996771 4.153319 5.067497 4.534808 15 C 2.504809 3.338487 3.851367 4.655814 4.499151 16 H 3.380340 3.717774 4.049913 4.652138 4.855076 17 H 2.895853 4.017095 4.766278 5.569881 5.396371 18 H 2.806085 2.265782 2.972087 3.798830 3.650176 19 C 1.514334 4.983180 5.513390 6.573923 5.612449 20 H 2.153061 5.628141 6.122817 7.216326 6.043788 21 H 2.165678 4.485836 5.270168 6.295690 5.468779 22 H 2.126549 5.749003 6.256704 7.273069 6.461328 23 O 3.347515 5.681126 4.947079 5.713012 4.686373 24 H 3.627523 5.520831 4.711244 5.473351 4.249435 25 H 3.194197 5.001924 4.230469 4.941736 4.143670 26 O 3.320437 4.185013 3.496938 4.083271 3.832375 27 H 3.955682 5.000703 4.321075 4.779503 4.725453 28 H 2.481418 4.005520 3.646595 4.399486 4.025829 6 7 8 9 10 6 H 0.000000 7 C 3.189073 0.000000 8 H 4.128109 1.099617 0.000000 9 H 2.642570 1.099234 1.778656 0.000000 10 H 2.855261 1.098188 1.785730 1.774404 0.000000 11 O 4.667374 2.412057 2.734206 2.649065 3.360659 12 H 4.320073 2.514230 2.893522 2.317864 3.522408 13 H 2.834790 3.894274 4.442455 3.971229 2.906621 14 O 3.380587 2.449571 3.397852 2.748223 2.706429 15 C 3.252139 3.080790 4.065459 3.486402 2.792543 16 H 3.320483 3.962756 5.009166 4.142440 3.700093 17 H 4.286132 3.664583 4.491392 4.294723 3.333449 18 H 2.622834 2.799266 3.771789 3.181602 2.167238 19 C 5.096862 2.544810 2.766031 3.489086 2.873606 20 H 5.795480 2.843766 2.622499 3.804687 3.311433 21 H 5.009515 2.776546 3.057912 3.806664 2.667808 22 H 5.710844 3.470666 3.781447 4.287609 3.829084 23 O 4.147521 3.399478 3.824278 2.652246 4.303785 24 H 4.080538 3.274582 3.532210 2.398448 4.160779 25 H 3.327486 3.232196 3.911586 2.424865 3.955415 26 O 2.417009 3.453982 4.427251 2.819880 3.784078 27 H 3.224326 4.320896 5.280842 3.731697 4.678311 28 H 2.632013 2.915752 3.930727 2.585715 3.252042 11 12 13 14 15 11 O 0.000000 12 H 0.989745 0.000000 13 H 6.125110 6.102257 0.000000 14 O 2.257155 2.582337 4.844325 0.000000 15 C 3.601212 3.947192 4.183204 1.415393 0.000000 16 H 4.267294 4.473617 4.623550 2.021352 1.100098 17 H 4.010387 4.567994 4.743714 2.086329 1.100488 18 H 4.049341 4.289086 3.085319 2.105892 1.102181 19 C 2.330512 3.215260 5.534300 2.400887 2.962349 20 H 2.583725 3.458136 6.063829 3.357893 4.015438 21 H 3.292039 4.079897 4.951880 2.720290 2.730763 22 H 2.564714 3.516540 6.379994 2.559517 3.148329 23 O 2.617398 1.631126 6.384772 3.592294 4.824061 24 H 3.058202 2.114585 6.115815 4.076568 5.211389 25 H 2.808906 1.945506 5.774080 3.077566 4.164235 26 O 3.466177 2.946571 5.077429 2.533859 3.188388 27 H 3.924724 3.415598 5.917294 3.009474 3.650302 28 H 2.790265 2.529785 4.918233 1.542911 2.348155 16 17 18 19 20 16 H 0.000000 17 H 1.780013 0.000000 18 H 1.779582 1.805888 0.000000 19 C 3.960521 2.766183 3.333380 0.000000 20 H 5.030221 3.834682 4.261141 1.097472 0.000000 21 H 3.794122 2.323610 2.896794 1.096686 1.788028 22 H 3.972937 2.764799 3.817231 1.099382 1.789963 23 O 5.101730 5.665041 5.022993 4.756581 5.022639 24 H 5.581541 6.074487 5.219439 5.026086 5.173309 25 H 4.312221 5.100705 4.340312 4.684103 5.146761 26 O 3.026658 4.229093 3.378220 4.726125 5.469967 27 H 3.256002 4.618677 4.027900 5.284712 6.067520 28 H 2.365975 3.329654 2.725589 3.801991 4.616280 21 22 23 24 25 21 H 0.000000 22 H 1.794311 0.000000 23 O 5.507233 5.087041 0.000000 24 H 5.705998 5.529771 0.961653 0.000000 25 H 5.298602 5.007774 0.994902 1.556153 0.000000 26 O 5.088048 4.973935 2.587934 3.061771 1.607691 27 H 5.700904 5.353412 2.961125 3.603459 2.061741 28 H 4.167060 4.002708 2.766803 3.303546 1.950509 26 27 28 26 O 0.000000 27 H 0.961686 0.000000 28 H 0.998677 1.556128 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1031503 0.7813573 0.6106684 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 660.5696600542 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 660.5491090250 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6424 LenP2D= 16971. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 1.84D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= 0.000325 -0.000506 0.000852 Rot= 1.000000 0.000257 0.000001 -0.000042 Ang= 0.03 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11093787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1892. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1920 1468. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1892. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1879 33. Error on total polarization charges = 0.00742 SCF Done: E(RwB97XD) = -576.907319525 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6424 LenP2D= 16971. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063149 -0.001388259 0.000622845 2 8 0.000112027 -0.000039499 -0.000054007 3 6 0.000065125 -0.000048505 -0.000001179 4 1 0.000055091 -0.000005604 -0.000044553 5 1 -0.000027870 -0.000013159 0.000036613 6 1 0.000166885 -0.000064160 0.000119921 7 6 -0.000213488 -0.000571542 0.000618876 8 1 -0.000642675 -0.000232826 0.000764426 9 1 -0.000617098 -0.000515684 0.001225721 10 1 0.000187939 -0.000085189 -0.000252106 11 8 -0.000787079 -0.002418818 0.000313168 12 1 -0.001140824 -0.002449321 0.000343803 13 1 0.000108131 0.000022331 -0.000086560 14 8 -0.000583085 -0.000456593 0.000128917 15 6 -0.000644514 -0.000566108 -0.000406144 16 1 -0.000737388 -0.000430280 -0.000550451 17 1 0.000014216 -0.000892037 -0.000574002 18 1 -0.001071686 -0.000283787 -0.000890050 19 6 0.000290904 -0.001541953 -0.000293547 20 1 0.000368802 -0.000226545 -0.000572446 21 1 -0.000255342 -0.002274213 -0.000704628 22 1 -0.000192290 -0.001752566 -0.000724837 23 8 -0.000410838 0.002039079 -0.002150986 24 1 0.001099448 0.002276259 -0.001473632 25 1 -0.001258512 0.004543553 -0.001487913 26 8 0.002410910 0.003076313 0.002437840 27 1 0.001047629 0.000909146 0.002812787 28 1 0.002592434 0.003389965 0.000842125 ------------------------------------------------------------------- Cartesian Forces: Max 0.004543553 RMS 0.001246301 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 40 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09990 NET REACTION COORDINATE UP TO THIS POINT = 1.39913 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.345056 -0.704242 -0.217152 2 8 0 2.926068 -0.550007 -0.379628 3 6 0 2.831293 0.854650 -0.428384 4 1 0 3.773256 1.346932 -0.126410 5 1 0 2.555946 1.222298 -1.432794 6 1 0 2.040304 1.164086 0.269609 7 6 0 -0.321873 -0.312238 -1.286314 8 1 0 -0.731666 -0.521814 -2.284786 9 1 0 -0.100092 0.762856 -1.228424 10 1 0 0.626544 -0.854701 -1.174344 11 8 0 -2.474033 0.080391 -0.270068 12 1 0 -2.235860 1.033995 -0.372978 13 1 0 3.531187 -0.842214 -1.067646 14 8 0 -0.785673 -0.496489 1.109723 15 6 0 0.308853 -1.266419 1.569205 16 1 0 0.618905 -0.817928 2.524281 17 1 0 0.017514 -2.310391 1.761834 18 1 0 1.171567 -1.235196 0.884085 19 6 0 -1.795383 -2.147319 -0.317628 20 1 0 -2.351107 -2.299636 -1.251800 21 1 0 -0.941074 -2.834780 -0.291394 22 1 0 -2.460042 -2.352550 0.533647 23 8 0 -1.793284 2.624582 -0.386826 24 1 0 -1.385750 2.795779 -1.241209 25 1 0 -1.036030 2.468474 0.235535 26 8 0 0.014074 1.915934 1.355205 27 1 0 -0.308841 2.287307 2.181730 28 1 0 -0.349747 0.988638 1.332933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.276995 0.000000 3 C 4.462809 1.408695 0.000000 4 H 5.514768 2.092898 1.104908 0.000000 5 H 4.517428 2.094567 1.104454 1.789976 0.000000 6 H 3.897210 2.035732 1.099368 1.787005 1.779733 7 C 1.530908 3.380494 3.469889 4.568184 3.264675 8 H 2.164403 4.124251 4.246830 5.333397 3.817881 9 H 2.173703 3.406128 3.039985 4.069202 2.703219 10 H 2.196830 2.451983 2.887777 3.980847 2.846632 11 O 1.375877 5.437876 5.363863 6.376000 5.287397 12 H 1.959409 5.399501 5.070629 6.022308 4.911219 13 H 4.951780 0.961729 1.943671 2.395179 2.312280 14 O 1.454877 3.999756 4.156176 5.070508 4.537074 15 C 2.498505 3.340810 3.853830 4.659056 4.500570 16 H 3.374244 3.718531 4.050977 4.654322 4.855213 17 H 2.890103 4.018022 4.767798 5.571990 5.397145 18 H 2.797861 2.268200 2.974008 3.802272 3.650166 19 C 1.515045 4.984712 5.516360 6.576937 5.615335 20 H 2.151259 5.627652 6.122484 7.216078 6.042843 21 H 2.169770 4.492522 5.278391 6.303875 5.476479 22 H 2.126925 5.752688 6.261778 7.278450 6.465799 23 O 3.363149 5.687738 4.951879 5.717218 4.687884 24 H 3.646985 5.525250 4.712974 5.473324 4.248472 25 H 3.219713 5.018752 4.242806 4.951574 4.151935 26 O 3.344378 4.191685 3.499177 4.080489 3.836037 27 H 3.972120 5.007549 4.327314 4.782816 4.733501 28 H 2.501849 4.003905 3.638572 4.388303 4.018319 6 7 8 9 10 6 H 0.000000 7 C 3.190659 0.000000 8 H 4.129287 1.099454 0.000000 9 H 2.643176 1.099257 1.779091 0.000000 10 H 2.856434 1.098316 1.785674 1.774095 0.000000 11 O 4.673850 2.412199 2.730857 2.649491 3.362393 12 H 4.326131 2.511945 2.887585 2.316637 3.521749 13 H 2.834824 3.895480 4.444773 3.973448 2.906629 14 O 3.383703 2.447458 3.395033 2.742791 2.709176 15 C 3.254877 3.076079 4.060833 3.480218 2.792400 16 H 3.321491 3.957452 5.003884 4.135049 3.698816 17 H 4.288404 3.660465 4.487250 4.289560 3.333331 18 H 2.624660 2.791567 3.764698 3.173645 2.163089 19 C 5.101250 2.545016 2.764683 3.488937 2.875858 20 H 5.796252 2.840551 2.617308 3.800852 3.310626 21 H 5.019389 2.781455 3.060600 3.811595 2.675395 22 H 5.717478 3.470864 3.779212 4.287192 3.832466 23 O 4.154558 3.405736 3.824800 2.653528 4.310587 24 H 4.084463 3.285367 3.538828 2.405381 4.168909 25 H 3.341619 3.249370 3.922560 2.434808 3.974343 26 O 2.418553 3.472065 4.443904 2.831566 3.801336 27 H 3.230528 4.334182 5.293364 3.741213 4.691523 28 H 2.621790 2.924638 3.938936 2.583380 3.261514 11 12 13 14 15 11 O 0.000000 12 H 0.988270 0.000000 13 H 6.127805 6.104224 0.000000 14 O 2.255477 2.577563 4.847240 0.000000 15 C 3.597398 3.942023 4.185256 1.414885 0.000000 16 H 4.263992 4.469163 4.624275 2.019192 1.099749 17 H 4.006528 4.562898 4.744197 2.088204 1.100846 18 H 4.043914 4.282522 3.087312 2.104136 1.102107 19 C 2.329275 3.212140 5.535177 2.404597 2.960394 20 H 2.577486 3.449450 6.062951 3.358379 4.012604 21 H 3.293727 4.080508 4.957217 2.730363 2.735672 22 H 2.562295 3.512964 6.382796 2.565217 3.149419 23 O 2.636278 1.651070 6.390007 3.605001 4.835797 24 H 3.082338 2.140185 6.118937 4.089744 5.222218 25 H 2.833095 1.966624 5.789508 3.101273 4.187697 26 O 3.493051 2.970966 5.084061 2.553359 3.203133 27 H 3.945864 3.436674 5.924370 3.020941 3.658647 28 H 2.811959 2.543543 4.916955 1.563796 2.361114 16 17 18 19 20 16 H 0.000000 17 H 1.780574 0.000000 18 H 1.780391 1.805083 0.000000 19 C 3.958854 2.763576 3.328495 0.000000 20 H 5.027447 3.833076 4.254911 1.097591 0.000000 21 H 3.798586 2.325859 2.898908 1.096875 1.788003 22 H 3.974620 2.765593 3.815740 1.099345 1.789549 23 O 5.113128 5.678881 5.030253 4.772404 5.030633 24 H 5.590746 6.087725 5.225467 5.045297 5.186066 25 H 4.333313 5.126119 4.360192 4.710431 5.164927 26 O 3.034231 4.245843 3.389892 4.752109 5.491957 27 H 3.258916 4.628352 4.035284 5.303066 6.082764 28 H 2.370924 3.347003 2.731538 3.827329 4.636705 21 22 23 24 25 21 H 0.000000 22 H 1.794576 0.000000 23 O 5.526301 5.105260 0.000000 24 H 5.727397 5.550631 0.961958 0.000000 25 H 5.330213 5.035767 0.992541 1.552484 0.000000 26 O 5.117898 5.001616 2.608333 3.078150 1.631466 27 H 5.722921 5.373277 2.985768 3.624195 2.085497 28 H 4.196025 4.031841 2.778072 3.311385 1.966006 26 27 28 26 O 0.000000 27 H 0.961943 0.000000 28 H 0.996363 1.551989 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0960217 0.7802823 0.6084977 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 659.5815945025 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 659.5610807328 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6423 LenP2D= 16959. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 1.85D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= 0.000211 -0.000443 0.000724 Rot= 1.000000 0.000325 0.000036 -0.000068 Ang= 0.04 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11139987. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1910. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 949 322. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1910. Iteration 1 A^-1*A deviation from orthogonality is 1.16D-15 for 1415 604. Error on total polarization charges = 0.00741 SCF Done: E(RwB97XD) = -576.908361165 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6423 LenP2D= 16959. LDataN: DoStor=T MaxTD1= 5 Len= 102 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 29 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=733301557. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 81 vectors produced by pass 0 Test12= 9.41D-15 1.15D-09 XBig12= 8.60D-02 4.82D-02. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.41D-15 1.15D-09 XBig12= 1.07D-02 1.55D-02. 81 vectors produced by pass 2 Test12= 9.41D-15 1.15D-09 XBig12= 2.87D-04 2.28D-03. 81 vectors produced by pass 3 Test12= 9.41D-15 1.15D-09 XBig12= 2.85D-06 1.75D-04. 81 vectors produced by pass 4 Test12= 9.41D-15 1.15D-09 XBig12= 2.02D-08 1.49D-05. 81 vectors produced by pass 5 Test12= 9.41D-15 1.15D-09 XBig12= 9.49D-11 1.00D-06. 48 vectors produced by pass 6 Test12= 9.41D-15 1.15D-09 XBig12= 3.87D-13 5.35D-08. 6 vectors produced by pass 7 Test12= 9.41D-15 1.15D-09 XBig12= 1.48D-15 3.07D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 540 with 87 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6423 LenP2D= 16959. LDataN: DoStor=T MaxTD1= 6 Len= 172 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015954 -0.001127506 0.000496591 2 8 0.000103755 -0.000037158 -0.000052931 3 6 0.000062584 -0.000045401 0.000003579 4 1 0.000062433 -0.000013365 -0.000051272 5 1 -0.000040829 -0.000010524 0.000044755 6 1 0.000160733 -0.000053424 0.000121469 7 6 -0.000264859 -0.000503221 0.000502862 8 1 -0.000567043 -0.000173235 0.000591189 9 1 -0.000677614 -0.000458959 0.001150763 10 1 0.000027805 -0.000147812 -0.000139925 11 8 -0.000608113 -0.001741978 0.000163988 12 1 -0.000857322 -0.001925830 0.000163345 13 1 0.000101345 0.000023226 -0.000084487 14 8 -0.000368161 -0.000172845 0.000105891 15 6 -0.000488631 -0.000436341 -0.000316017 16 1 -0.000412159 -0.000560019 -0.000341269 17 1 -0.000188229 -0.000646818 -0.000568523 18 1 -0.000833658 -0.000290397 -0.000703393 19 6 0.000233974 -0.001329800 -0.000210601 20 1 0.000389848 -0.000338016 -0.000472905 21 1 -0.000189112 -0.001910141 -0.000640390 22 1 -0.000181868 -0.001800375 -0.000656770 23 8 -0.000226890 0.001321882 -0.001867678 24 1 0.000849106 0.002023397 -0.001310657 25 1 -0.000864347 0.003861754 -0.000974247 26 8 0.001561404 0.002812042 0.001849939 27 1 0.001091158 0.000919534 0.002551275 28 1 0.002140643 0.002761330 0.000645418 ------------------------------------------------------------------- Cartesian Forces: Max 0.003861754 RMS 0.001033411 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 40 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09992 NET REACTION COORDINATE UP TO THIS POINT = 1.49905 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.345283 -0.710472 -0.214372 2 8 0 2.926677 -0.550227 -0.379945 3 6 0 2.831656 0.854384 -0.428340 4 1 0 3.773656 1.346832 -0.126746 5 1 0 2.555650 1.222246 -1.432493 6 1 0 2.041268 1.163779 0.270356 7 6 0 -0.323609 -0.315127 -1.283534 8 1 0 -0.734936 -0.522701 -2.281640 9 1 0 -0.104277 0.760240 -1.221710 10 1 0 0.626352 -0.855758 -1.174943 11 8 0 -2.477433 0.071118 -0.269278 12 1 0 -2.240209 1.023650 -0.372500 13 1 0 3.531778 -0.842063 -1.068153 14 8 0 -0.787335 -0.496859 1.110277 15 6 0 0.306185 -1.268848 1.567496 16 1 0 0.617086 -0.821614 2.522619 17 1 0 0.015888 -2.313733 1.758396 18 1 0 1.167144 -1.237016 0.880294 19 6 0 -1.794095 -2.154755 -0.318677 20 1 0 -2.348740 -2.301915 -1.254461 21 1 0 -0.941928 -2.845297 -0.295060 22 1 0 -2.461089 -2.363488 0.529900 23 8 0 -1.794107 2.631100 -0.397387 24 1 0 -1.381133 2.807372 -1.248491 25 1 0 -1.040570 2.490063 0.230526 26 8 0 0.021290 1.931687 1.365066 27 1 0 -0.302025 2.292767 2.196413 28 1 0 -0.337862 1.004637 1.336387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.278170 0.000000 3 C 4.465577 1.408653 0.000000 4 H 5.517583 2.092920 1.104911 0.000000 5 H 4.520675 2.094559 1.104456 1.789982 0.000000 6 H 3.900834 2.035844 1.099371 1.786720 1.779804 7 C 1.530759 3.381731 3.472004 4.570322 3.267390 8 H 2.163649 4.126090 4.248725 5.335366 3.820190 9 H 2.172055 3.407723 3.042696 4.072027 2.707968 10 H 2.197988 2.452930 2.888835 3.981914 2.847213 11 O 1.376830 5.440839 5.368914 6.381526 5.292456 12 H 1.957824 5.401283 5.074996 6.027554 4.915617 13 H 4.952977 0.961741 1.943570 2.394998 2.312345 14 O 1.453146 4.002187 4.158160 5.072678 4.538342 15 C 2.492827 3.343042 3.856097 4.662145 4.501731 16 H 3.369624 3.719239 4.052339 4.656739 4.855749 17 H 2.883583 4.019347 4.769416 5.574434 5.397714 18 H 2.790669 2.270647 2.976084 3.805825 3.650329 19 C 1.516003 4.986377 5.519468 6.580107 5.618275 20 H 2.149745 5.627008 6.122190 7.215874 6.041892 21 H 2.174093 4.498962 5.286335 6.311815 5.483768 22 H 2.128714 5.757061 6.267860 7.284895 6.471178 23 O 3.376543 5.692711 4.955337 5.720365 4.687932 24 H 3.666867 5.530377 4.715337 5.473878 4.247910 25 H 3.245644 5.035384 4.254843 4.960987 4.160023 26 O 3.367959 4.200742 3.503576 4.080172 3.840914 27 H 3.989952 5.014455 4.333386 4.785711 4.741443 28 H 2.522172 4.002577 3.630797 4.377492 4.010793 6 7 8 9 10 6 H 0.000000 7 C 3.192864 0.000000 8 H 4.130885 1.099315 0.000000 9 H 2.644327 1.099247 1.779641 0.000000 10 H 2.858217 1.098407 1.785724 1.774107 0.000000 11 O 4.680146 2.411817 2.727364 2.648374 3.363453 12 H 4.331736 2.509116 2.881295 2.313600 3.520406 13 H 2.834895 3.897186 4.447403 3.976412 2.907420 14 O 3.385879 2.445077 3.392420 2.735879 2.711006 15 C 3.257416 3.071579 4.056664 3.473521 2.791796 16 H 3.323065 3.953256 4.999822 4.128271 3.697731 17 H 4.290631 3.655547 4.482569 4.283082 3.332092 18 H 2.626772 2.784668 3.758455 3.166064 2.159123 19 C 5.105844 2.545095 2.763809 3.488288 2.877352 20 H 5.797264 2.837134 2.612482 3.796773 3.308908 21 H 5.029099 2.785885 3.063298 3.815788 2.681784 22 H 5.725399 3.471764 3.777943 4.287234 3.835627 23 O 4.160410 3.409968 3.823442 2.652386 4.315251 24 H 4.089147 3.296906 3.546033 2.412846 4.177789 25 H 3.355345 3.267339 3.934607 2.444978 3.993556 26 O 2.422474 3.490302 4.460309 2.842440 3.819371 27 H 3.236561 4.348748 5.307281 3.751174 4.705437 28 H 2.611897 2.933593 3.947221 2.580340 3.270712 11 12 13 14 15 11 O 0.000000 12 H 0.987040 0.000000 13 H 6.130475 6.105788 0.000000 14 O 2.254374 2.573212 4.849687 0.000000 15 C 3.594131 3.937418 4.187272 1.414497 0.000000 16 H 4.262359 4.466637 4.624877 2.018062 1.099517 17 H 4.001954 4.557283 4.745174 2.089560 1.101136 18 H 4.039266 4.276699 3.089325 2.102549 1.102049 19 C 2.328927 3.210012 5.536226 2.409170 2.958658 20 H 2.572633 3.442241 6.061879 3.359793 4.009900 21 H 3.296046 4.081701 4.962324 2.741173 2.740819 22 H 2.562472 3.512239 6.386153 2.573441 3.151610 23 O 2.652707 1.668389 6.393578 3.615352 4.845781 24 H 3.106093 2.164956 6.122711 4.102965 5.233775 25 H 2.857564 1.988250 5.804825 3.124066 4.210778 26 O 3.518013 2.992999 5.092913 2.572280 3.219560 27 H 3.968344 3.459267 5.931492 3.032693 3.667500 28 H 2.833263 2.557261 4.915916 1.583553 2.374225 16 17 18 19 20 16 H 0.000000 17 H 1.780981 0.000000 18 H 1.781110 1.804376 0.000000 19 C 3.957780 2.759629 3.323961 0.000000 20 H 5.025311 3.830003 4.248839 1.097715 0.000000 21 H 3.803305 2.327371 2.901070 1.097085 1.787410 22 H 3.977872 2.765338 3.815205 1.099333 1.788954 23 O 5.124600 5.689892 5.036249 4.786502 5.037543 24 H 5.602115 6.100718 5.232830 5.065352 5.200107 25 H 4.355309 5.150432 4.380333 4.737484 5.184549 26 O 3.045581 4.263605 3.404212 4.778035 5.513833 27 H 3.263518 4.638187 4.043513 5.322819 6.099892 28 H 2.377870 3.363750 2.738261 3.852481 4.657190 21 22 23 24 25 21 H 0.000000 22 H 1.794588 0.000000 23 O 5.543248 5.123538 0.000000 24 H 5.749312 5.573757 0.962288 0.000000 25 H 5.362092 5.066010 0.990951 1.550535 0.000000 26 O 5.148143 5.030729 2.625088 3.092620 1.651215 27 H 5.746008 5.396252 3.011408 3.646458 2.109286 28 H 4.224749 4.062362 2.787832 3.319618 1.980711 26 27 28 26 O 0.000000 27 H 0.962315 0.000000 28 H 0.994602 1.549260 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0891523 0.7792948 0.6064193 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 658.6315503331 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 658.6110782513 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6421 LenP2D= 16948. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 1.85D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= 0.000020 -0.000249 0.000527 Rot= 1.000000 0.000405 0.000068 -0.000095 Ang= 0.05 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11209467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1920. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1909 115. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1920. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 1503 502. Error on total polarization charges = 0.00740 SCF Done: E(RwB97XD) = -576.909224400 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6421 LenP2D= 16948. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000078020 -0.000892103 0.000391630 2 8 0.000093696 -0.000033701 -0.000049181 3 6 0.000055896 -0.000040938 0.000010107 4 1 0.000066296 -0.000018572 -0.000057119 5 1 -0.000054660 -0.000006661 0.000053063 6 1 0.000151694 -0.000047151 0.000122011 7 6 -0.000287713 -0.000433365 0.000400546 8 1 -0.000497539 -0.000118688 0.000443553 9 1 -0.000672013 -0.000397316 0.001026353 10 1 -0.000084980 -0.000185665 -0.000063132 11 8 -0.000490661 -0.001351991 0.000104611 12 1 -0.000590171 -0.001485719 0.000004805 13 1 0.000090593 0.000025500 -0.000079723 14 8 -0.000210877 -0.000065207 0.000069580 15 6 -0.000374132 -0.000347977 -0.000242761 16 1 -0.000202339 -0.000623336 -0.000212671 17 1 -0.000330218 -0.000454700 -0.000545149 18 1 -0.000619309 -0.000301455 -0.000532334 19 6 0.000185628 -0.001104889 -0.000134814 20 1 0.000384429 -0.000386790 -0.000380026 21 1 -0.000096096 -0.001510155 -0.000549811 22 1 -0.000151801 -0.001732775 -0.000566283 23 8 0.000003316 0.000896928 -0.001581092 24 1 0.000652286 0.001745348 -0.001041962 25 1 -0.000678371 0.003190084 -0.000711149 26 8 0.000879177 0.002451970 0.001459249 27 1 0.001137633 0.000822477 0.002158913 28 1 0.001718254 0.002406849 0.000502786 ------------------------------------------------------------------- Cartesian Forces: Max 0.003190084 RMS 0.000857016 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 40 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09993 NET REACTION COORDINATE UP TO THIS POINT = 1.59899 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.345884 -0.716468 -0.211670 2 8 0 2.927332 -0.550466 -0.380294 3 6 0 2.832045 0.854093 -0.428243 4 1 0 3.774151 1.346682 -0.127189 5 1 0 2.555189 1.222213 -1.432069 6 1 0 2.042350 1.163443 0.271276 7 6 0 -0.325801 -0.318106 -1.280892 8 1 0 -0.738406 -0.523406 -2.278821 9 1 0 -0.109103 0.757520 -1.214644 10 1 0 0.625433 -0.857214 -1.175233 11 8 0 -2.480711 0.062532 -0.268580 12 1 0 -2.243757 1.013963 -0.372947 13 1 0 3.532406 -0.841865 -1.068729 14 8 0 -0.788413 -0.496696 1.110684 15 6 0 0.303704 -1.271257 1.565835 16 1 0 0.616057 -0.826310 2.521372 17 1 0 0.013127 -2.316676 1.754509 18 1 0 1.163235 -1.239322 0.876894 19 6 0 -1.792815 -2.162180 -0.319500 20 1 0 -2.345981 -2.304864 -1.257011 21 1 0 -0.942237 -2.855096 -0.298776 22 1 0 -2.462063 -2.375859 0.526107 23 8 0 -1.794282 2.636438 -0.408004 24 1 0 -1.376544 2.819423 -1.255655 25 1 0 -1.044711 2.511302 0.226165 26 8 0 0.026267 1.948401 1.374035 27 1 0 -0.293743 2.298722 2.211671 28 1 0 -0.326843 1.021055 1.339710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.279762 0.000000 3 C 4.468630 1.408605 0.000000 4 H 5.520732 2.092925 1.104916 0.000000 5 H 4.523962 2.094544 1.104458 1.789992 0.000000 6 H 3.904796 2.035982 1.099383 1.786473 1.779844 7 C 1.530522 3.383480 3.474629 4.572980 3.270404 8 H 2.163195 4.128289 4.250913 5.337594 3.822557 9 H 2.169844 3.409825 3.045998 4.075455 2.713239 10 H 2.198716 2.454539 2.890623 3.983714 2.848498 11 O 1.377648 5.443819 5.373772 6.386887 5.297061 12 H 1.956164 5.402559 5.078619 6.032106 4.918840 13 H 4.954592 0.961754 1.943452 2.394718 2.312442 14 O 1.451790 4.004081 4.159405 5.074186 4.538714 15 C 2.487661 3.345202 3.858234 4.665183 4.502667 16 H 3.366125 3.719912 4.053959 4.659434 4.856581 17 H 2.876358 4.021128 4.771214 5.577301 5.398157 18 H 2.784605 2.273121 2.978371 3.809525 3.650753 19 C 1.517056 4.988096 5.522596 6.583328 5.621127 20 H 2.148473 5.626222 6.121914 7.215698 6.040893 21 H 2.178129 4.504611 5.293397 6.318915 5.490063 22 H 2.131607 5.761874 6.274628 7.292082 6.477144 23 O 3.388450 5.696557 4.957828 5.722741 4.686858 24 H 3.686919 5.535861 4.717981 5.474674 4.247437 25 H 3.271224 5.051667 4.266594 4.970174 4.167826 26 O 3.390986 4.211672 3.509715 4.081956 3.846688 27 H 4.008859 5.021103 4.338968 4.787944 4.748908 28 H 2.542482 4.002217 3.623824 4.367605 4.003665 6 7 8 9 10 6 H 0.000000 7 C 3.195676 0.000000 8 H 4.132923 1.099206 0.000000 9 H 2.646031 1.099236 1.780243 0.000000 10 H 2.860611 1.098474 1.785886 1.774391 0.000000 11 O 4.686312 2.411078 2.723970 2.646236 3.363939 12 H 4.336827 2.505459 2.874358 2.308887 3.518127 13 H 2.834985 3.899371 4.450345 3.979939 2.908964 14 O 3.387313 2.442445 3.389979 2.727943 2.711891 15 C 3.259836 3.067348 4.052981 3.466614 2.790770 16 H 3.325110 3.950009 4.996816 4.122158 3.696746 17 H 4.292896 3.650043 4.477540 4.275686 3.329916 18 H 2.629238 2.778831 3.753306 3.159233 2.155566 19 C 5.110506 2.544998 2.763385 3.487237 2.878045 20 H 5.798471 2.833533 2.608062 3.792574 3.306310 21 H 5.037993 2.789420 3.065764 3.818891 2.686504 22 H 5.734224 3.473212 3.777591 4.287738 3.838421 23 O 4.165438 3.412873 3.820921 2.649684 4.318480 24 H 4.094218 3.308895 3.553673 2.420646 4.187127 25 H 3.368784 3.285362 3.946926 2.455004 4.012505 26 O 2.428337 3.508509 4.476371 2.852679 3.837869 27 H 3.242117 4.364265 5.322278 3.761519 4.719739 28 H 2.602863 2.942942 3.955819 2.577127 3.280193 11 12 13 14 15 11 O 0.000000 12 H 0.986032 0.000000 13 H 6.133168 6.106739 0.000000 14 O 2.253659 2.569295 4.851646 0.000000 15 C 3.591245 3.933276 4.189251 1.414152 0.000000 16 H 4.261906 4.465671 4.625382 2.017727 1.099360 17 H 3.996592 4.551126 4.746690 2.090288 1.101333 18 H 4.035502 4.271649 3.091341 2.101210 1.102022 19 C 2.329193 3.208441 5.537378 2.414143 2.956963 20 H 2.568991 3.436078 6.060632 3.361766 4.007198 21 H 3.298541 4.082778 4.966725 2.751779 2.745485 22 H 2.564688 3.513808 6.389859 2.583425 3.154465 23 O 2.667511 1.683949 6.395995 3.624185 4.854655 24 H 3.129528 2.188816 6.126807 4.116078 5.245731 25 H 2.881552 2.009644 5.819836 3.145810 4.233284 26 O 3.541133 3.012993 5.103497 2.590667 3.237276 27 H 3.991869 3.483304 5.938327 3.044870 3.676791 28 H 2.853859 2.570564 4.915776 1.602832 2.388183 16 17 18 19 20 16 H 0.000000 17 H 1.781235 0.000000 18 H 1.781654 1.803788 0.000000 19 C 3.956990 2.754417 3.319828 0.000000 20 H 5.023542 3.825543 4.243057 1.097851 0.000000 21 H 3.807556 2.327787 2.902747 1.097290 1.786468 22 H 3.982086 2.763881 3.815436 1.099364 1.788302 23 O 5.136302 5.698819 5.041764 4.799435 5.043973 24 H 5.614958 6.113246 5.241340 5.085866 5.215183 25 H 4.377874 5.173416 4.400643 4.764331 5.204669 26 O 3.059943 4.282034 3.420734 4.803540 5.535362 27 H 3.269476 4.648125 4.052427 5.343566 6.118533 28 H 2.387078 3.380546 2.746604 3.877505 4.677780 21 22 23 24 25 21 H 0.000000 22 H 1.794428 0.000000 23 O 5.558315 5.142141 0.000000 24 H 5.770997 5.598569 0.962548 0.000000 25 H 5.392986 5.097371 0.989791 1.549465 0.000000 26 O 5.177826 5.060631 2.638836 3.105129 1.667770 27 H 5.769292 5.421664 3.037823 3.669596 2.133396 28 H 4.252987 4.093915 2.795951 3.327448 1.994029 26 27 28 26 O 0.000000 27 H 0.962687 0.000000 28 H 0.992892 1.547205 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0824946 0.7783953 0.6044090 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 657.7208274187 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 657.7004009081 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6422 LenP2D= 16949. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 1.85D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= -0.000162 -0.000088 0.000385 Rot= 1.000000 0.000456 0.000087 -0.000113 Ang= 0.05 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11209467. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 1924. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1909 115. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 1924. Iteration 1 A^-1*A deviation from orthogonality is 1.19D-15 for 1306 585. Error on total polarization charges = 0.00739 SCF Done: E(RwB97XD) = -576.909940524 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6422 LenP2D= 16949. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000114862 -0.000697823 0.000300730 2 8 0.000081832 -0.000029659 -0.000044032 3 6 0.000047949 -0.000036312 0.000015357 4 1 0.000065134 -0.000020952 -0.000061281 5 1 -0.000068358 -0.000002598 0.000060588 6 1 0.000140061 -0.000044641 0.000124244 7 6 -0.000290029 -0.000358491 0.000308901 8 1 -0.000435668 -0.000074630 0.000326608 9 1 -0.000621600 -0.000346745 0.000858486 10 1 -0.000158932 -0.000194533 -0.000021290 11 8 -0.000377082 -0.001055023 0.000092832 12 1 -0.000389501 -0.001155890 -0.000103298 13 1 0.000077868 0.000027598 -0.000073958 14 8 -0.000136197 -0.000102193 0.000031766 15 6 -0.000283493 -0.000289947 -0.000189332 16 1 -0.000090942 -0.000628359 -0.000135294 17 1 -0.000404448 -0.000335571 -0.000497675 18 1 -0.000446846 -0.000315354 -0.000385411 19 6 0.000147316 -0.000909154 -0.000076750 20 1 0.000364977 -0.000391530 -0.000286994 21 1 0.000002035 -0.001128418 -0.000448561 22 1 -0.000095917 -0.001569266 -0.000473461 23 8 0.000203801 0.000640809 -0.001269221 24 1 0.000520183 0.001478544 -0.000792667 25 1 -0.000664111 0.002597220 -0.000637484 26 8 0.000493343 0.002176976 0.001246453 27 1 0.001158075 0.000696476 0.001734962 28 1 0.001275413 0.002069467 0.000395784 ------------------------------------------------------------------- Cartesian Forces: Max 0.002597220 RMS 0.000711689 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 40 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09994 NET REACTION COORDINATE UP TO THIS POINT = 1.69893 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.346783 -0.722277 -0.209104 2 8 0 2.928011 -0.550722 -0.380668 3 6 0 2.832432 0.853784 -0.428077 4 1 0 3.774719 1.346493 -0.127755 5 1 0 2.554507 1.222211 -1.431497 6 1 0 2.043544 1.163050 0.272418 7 6 0 -0.328402 -0.321104 -1.278469 8 1 0 -0.742095 -0.523945 -2.276354 9 1 0 -0.114339 0.754733 -1.207669 10 1 0 0.623851 -0.858965 -1.175355 11 8 0 -2.483820 0.054565 -0.267764 12 1 0 -2.246584 1.004780 -0.374230 13 1 0 3.533048 -0.841610 -1.069371 14 8 0 -0.789229 -0.496673 1.110958 15 6 0 0.301356 -1.273870 1.564220 16 1 0 0.615453 -0.831820 2.520410 17 1 0 0.009501 -2.319520 1.750369 18 1 0 1.159836 -1.242211 0.873951 19 6 0 -1.791498 -2.169503 -0.320171 20 1 0 -2.342918 -2.308420 -1.259389 21 1 0 -0.941754 -2.863790 -0.302382 22 1 0 -2.462722 -2.389080 0.522417 23 8 0 -1.794047 2.641282 -0.418618 24 1 0 -1.371821 2.831771 -1.262584 25 1 0 -1.048987 2.531965 0.221935 26 8 0 0.029972 1.965653 1.382561 27 1 0 -0.284012 2.305185 2.227203 28 1 0 -0.317222 1.038038 1.343013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.281674 0.000000 3 C 4.471885 1.408552 0.000000 4 H 5.524148 2.092917 1.104926 0.000000 5 H 4.527179 2.094526 1.104461 1.790002 0.000000 6 H 3.909046 2.036128 1.099401 1.786269 1.779862 7 C 1.530223 3.385704 3.477700 4.576093 3.273592 8 H 2.162985 4.130862 4.253412 5.340096 3.824975 9 H 2.167397 3.412336 3.049760 4.079359 2.718708 10 H 2.199028 2.456765 2.893054 3.986161 2.850322 11 O 1.378324 5.446745 5.378381 6.392026 5.301171 12 H 1.954389 5.403337 5.081545 6.036026 4.920931 13 H 4.956516 0.961769 1.943317 2.394335 2.312582 14 O 1.450630 4.005713 4.160383 5.075558 4.538635 15 C 2.483001 3.347364 3.860376 4.668333 4.503492 16 H 3.363423 3.720644 4.055839 4.662487 4.857628 17 H 2.868837 4.023390 4.773303 5.580669 5.398629 18 H 2.779655 2.275668 2.980947 3.813452 3.651517 19 C 1.518081 4.989777 5.525635 6.586503 5.623748 20 H 2.147378 5.625330 6.121671 7.215571 6.039847 21 H 2.181473 4.509046 5.299116 6.324721 5.494920 22 H 2.135105 5.766726 6.281581 7.299514 6.483193 23 O 3.399628 5.699838 4.959793 5.724704 4.685041 24 H 3.706981 5.541443 4.720655 5.475470 4.246795 25 H 3.296145 5.067800 4.278343 4.979535 4.175460 26 O 3.413769 4.223712 3.516879 4.085039 3.852909 27 H 4.028723 5.027354 4.343881 4.789386 4.755640 28 H 2.562766 4.003345 3.618153 4.359161 3.997331 6 7 8 9 10 6 H 0.000000 7 C 3.199077 0.000000 8 H 4.135453 1.099118 0.000000 9 H 2.648365 1.099209 1.780781 0.000000 10 H 2.863585 1.098505 1.786126 1.774821 0.000000 11 O 4.692287 2.410079 2.720792 2.643501 3.363908 12 H 4.341474 2.501008 2.866803 2.302957 3.514932 13 H 2.835080 3.901979 4.453602 3.983826 2.911178 14 O 3.388574 2.439784 3.387749 2.719839 2.712062 15 C 3.262293 3.063534 4.049838 3.459972 2.789520 16 H 3.327525 3.947553 4.994664 4.116834 3.695874 17 H 4.295343 3.644408 4.472526 4.268063 3.327238 18 H 2.632122 2.774203 3.749356 3.153483 2.152629 19 C 5.115137 2.544713 2.763288 3.485925 2.877979 20 H 5.799878 2.829852 2.604074 3.788423 3.302984 21 H 5.045576 2.791809 3.067785 3.820716 2.689335 22 H 5.743393 3.474916 3.777884 4.288550 3.840653 23 O 4.170108 3.415141 3.817911 2.646335 4.320951 24 H 4.099461 3.321084 3.561617 2.428655 4.196648 25 H 3.382340 3.303098 3.959067 2.464932 4.031031 26 O 2.435377 3.526864 4.492420 2.862943 3.856695 27 H 3.247026 4.380537 5.338150 3.772405 4.734286 28 H 2.595192 2.952890 3.964861 2.574374 3.290352 11 12 13 14 15 11 O 0.000000 12 H 0.985153 0.000000 13 H 6.135829 6.107088 0.000000 14 O 2.253082 2.565936 4.853338 0.000000 15 C 3.588608 3.929610 4.191239 1.413810 0.000000 16 H 4.262052 4.465791 4.625904 2.017922 1.099256 17 H 3.990713 4.544757 4.748741 2.090356 1.101461 18 H 4.032539 4.267391 3.093399 2.100203 1.102026 19 C 2.329922 3.207195 5.538537 2.418892 2.955187 20 H 2.566490 3.430756 6.059258 3.363766 4.004403 21 H 3.300902 4.083329 4.970044 2.761166 2.749068 22 H 2.568313 3.516956 6.393568 2.593871 3.157400 23 O 2.681353 1.698499 6.397808 3.632633 4.863206 24 H 3.152631 2.211849 6.130971 4.129365 5.258007 25 H 2.904490 2.030257 5.834683 3.167093 4.255530 26 O 3.563002 3.031880 5.115099 2.609196 3.255942 27 H 4.016131 3.508589 5.944718 3.058048 3.686711 28 H 2.873320 2.583112 4.917037 1.622336 2.403432 16 17 18 19 20 16 H 0.000000 17 H 1.781402 0.000000 18 H 1.782022 1.803323 0.000000 19 C 3.956224 2.748316 3.316048 0.000000 20 H 5.021870 3.820031 4.237597 1.097949 0.000000 21 H 3.810768 2.326995 2.903439 1.097458 1.785373 22 H 3.986502 2.761266 3.815995 1.099414 1.787650 23 O 5.148399 5.706737 5.047542 4.811793 5.050516 24 H 5.628694 6.125499 5.250848 5.106566 5.231119 25 H 4.400953 5.195519 4.421361 4.790512 5.224740 26 O 3.076254 4.300978 3.438847 4.828723 5.556816 27 H 3.276554 4.658479 4.062021 5.365116 6.138467 28 H 2.398439 3.397923 2.757037 3.902306 4.698374 21 22 23 24 25 21 H 0.000000 22 H 1.794153 0.000000 23 O 5.571869 5.161126 0.000000 24 H 5.791922 5.624374 0.962725 0.000000 25 H 5.422230 5.128900 0.988622 1.548517 0.000000 26 O 5.206419 5.090881 2.650993 3.116405 1.682829 27 H 5.792213 5.448780 3.064888 3.693134 2.158174 28 H 4.280376 4.125734 2.802632 3.334486 2.006019 26 27 28 26 O 0.000000 27 H 0.962959 0.000000 28 H 0.991251 1.545496 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0759072 0.7775471 0.6024291 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 656.8329647061 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 656.8125877511 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6422 LenP2D= 16945. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 1.85D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= -0.000278 -0.000008 0.000313 Rot= 1.000000 0.000468 0.000096 -0.000117 Ang= 0.06 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11244288. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1924. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1913 115. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1924. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 1818 697. Error on total polarization charges = 0.00739 SCF Done: E(RwB97XD) = -576.910531020 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6422 LenP2D= 16945. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000121903 -0.000552344 0.000231268 2 8 0.000069402 -0.000026492 -0.000039087 3 6 0.000037367 -0.000032117 0.000020130 4 1 0.000059700 -0.000021104 -0.000063480 5 1 -0.000081278 0.000001253 0.000066833 6 1 0.000129536 -0.000045472 0.000126705 7 6 -0.000277789 -0.000290267 0.000229615 8 1 -0.000383393 -0.000047532 0.000234698 9 1 -0.000542528 -0.000295930 0.000674782 10 1 -0.000190644 -0.000184979 -0.000010570 11 8 -0.000301208 -0.000808582 0.000089070 12 1 -0.000244584 -0.000868912 -0.000166680 13 1 0.000064066 0.000028639 -0.000067815 14 8 -0.000067615 -0.000043181 0.000027642 15 6 -0.000225778 -0.000272583 -0.000145733 16 1 -0.000052605 -0.000593027 -0.000090638 17 1 -0.000403567 -0.000279201 -0.000425671 18 1 -0.000321568 -0.000321755 -0.000270959 19 6 0.000123295 -0.000732781 -0.000042022 20 1 0.000325302 -0.000381052 -0.000219965 21 1 0.000093465 -0.000809820 -0.000352303 22 1 -0.000029669 -0.001349018 -0.000378866 23 8 0.000238035 0.000450113 -0.001038101 24 1 0.000434186 0.001239156 -0.000606883 25 1 -0.000606725 0.002073632 -0.000538687 26 8 0.000270470 0.001890790 0.001045719 27 1 0.001126406 0.000599941 0.001380413 28 1 0.000879624 0.001672624 0.000330585 ------------------------------------------------------------------- Cartesian Forces: Max 0.002073632 RMS 0.000582866 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 40 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09995 NET REACTION COORDINATE UP TO THIS POINT = 1.79888 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.347902 -0.727783 -0.206660 2 8 0 2.928706 -0.551009 -0.381074 3 6 0 2.832794 0.853441 -0.427815 4 1 0 3.775348 1.346262 -0.128466 5 1 0 2.553521 1.222249 -1.430727 6 1 0 2.044877 1.162551 0.273868 7 6 0 -0.331370 -0.324072 -1.276341 8 1 0 -0.746120 -0.524409 -2.274216 9 1 0 -0.119819 0.751911 -1.201126 10 1 0 0.621698 -0.860938 -1.175513 11 8 0 -2.486794 0.047236 -0.266790 12 1 0 -2.248821 0.996180 -0.376304 13 1 0 3.533687 -0.841292 -1.070102 14 8 0 -0.789673 -0.496496 1.111126 15 6 0 0.299024 -1.276805 1.562677 16 1 0 0.614954 -0.838094 2.519695 17 1 0 0.005153 -2.322489 1.746090 18 1 0 1.156807 -1.245805 0.871466 19 6 0 -1.789995 -2.176630 -0.320681 20 1 0 -2.339549 -2.312549 -1.261543 21 1 0 -0.940296 -2.871277 -0.305822 22 1 0 -2.462818 -2.402788 0.518963 23 8 0 -1.793694 2.645553 -0.429425 24 1 0 -1.366845 2.844470 -1.269307 25 1 0 -1.053676 2.552017 0.217811 26 8 0 0.032593 1.983124 1.390720 27 1 0 -0.272663 2.312258 2.242920 28 1 0 -0.309128 1.055183 1.346577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.283812 0.000000 3 C 4.475198 1.408497 0.000000 4 H 5.527700 2.092904 1.104939 0.000000 5 H 4.530129 2.094512 1.104466 1.790007 0.000000 6 H 3.913466 2.036269 1.099419 1.786100 1.779867 7 C 1.529881 3.388378 3.481159 4.579603 3.276819 8 H 2.162936 4.133890 4.256324 5.342969 3.827521 9 H 2.164866 3.415200 3.053889 4.083647 2.724093 10 H 2.199030 2.459568 2.896048 3.989179 2.852498 11 O 1.378893 5.449642 5.382742 6.396954 5.304733 12 H 1.952558 5.403758 5.083880 6.039420 4.921931 13 H 4.958662 0.961783 1.943169 2.393840 2.312786 14 O 1.449715 4.006990 4.160881 5.076589 4.537846 15 C 2.478779 3.349653 3.862642 4.671752 4.504276 16 H 3.361248 3.721603 4.058069 4.666075 4.858899 17 H 2.861307 4.026181 4.775767 5.584627 5.399214 18 H 2.775657 2.278426 2.983940 3.817778 3.652697 19 C 1.519081 4.991235 5.528380 6.589442 5.625897 20 H 2.146539 5.624302 6.121416 7.215451 6.038672 21 H 2.184158 4.512038 5.303265 6.329011 5.498102 22 H 2.138974 5.771281 6.288316 7.306795 6.488902 23 O 3.409949 5.702755 4.961457 5.726514 4.682594 24 H 3.727005 5.547071 4.723270 5.476157 4.245814 25 H 3.320215 5.083975 4.290296 4.989311 4.183041 26 O 3.436045 4.236574 3.524824 4.089222 3.859349 27 H 4.049497 5.033131 4.347970 4.789887 4.761420 28 H 2.582743 4.006020 3.613979 4.352404 3.992003 6 7 8 9 10 6 H 0.000000 7 C 3.203083 0.000000 8 H 4.138626 1.099048 0.000000 9 H 2.651441 1.099159 1.781226 0.000000 10 H 2.867167 1.098513 1.786429 1.775327 0.000000 11 O 4.698114 2.408924 2.717809 2.640478 3.363522 12 H 4.345830 2.495946 2.858736 2.296225 3.511055 13 H 2.835171 3.904961 4.457247 3.987928 2.913962 14 O 3.389411 2.437164 3.385737 2.711777 2.711734 15 C 3.264887 3.060248 4.047243 3.453944 2.788324 16 H 3.330315 3.945838 4.993246 4.112484 3.695285 17 H 4.298071 3.638956 4.467702 4.260708 3.324458 18 H 2.635520 2.770801 3.746580 3.149013 2.150485 19 C 5.119556 2.544178 2.763297 3.484397 2.877159 20 H 5.801465 2.826136 2.600379 3.784412 3.299025 21 H 5.051640 2.793019 3.069214 3.821289 2.690288 22 H 5.752479 3.476671 3.778520 4.289578 3.842237 23 O 4.174750 3.416772 3.814358 2.642587 4.322760 24 H 4.104886 3.333454 3.569942 2.436909 4.206323 25 H 3.396290 3.320557 3.971043 2.475046 4.049258 26 O 2.443355 3.545255 4.508422 2.873462 3.875731 27 H 3.251151 4.397599 5.354938 3.784112 4.749183 28 H 2.589125 2.963534 3.974445 2.572665 3.301348 11 12 13 14 15 11 O 0.000000 12 H 0.984439 0.000000 13 H 6.138484 6.106968 0.000000 14 O 2.252669 2.563132 4.854696 0.000000 15 C 3.586198 3.926528 4.193357 1.413521 0.000000 16 H 4.262529 4.466832 4.626625 2.018349 1.099164 17 H 3.984605 4.538559 4.751361 2.090258 1.101569 18 H 4.030311 4.264004 3.095622 2.099448 1.102055 19 C 2.331097 3.206297 5.539526 2.423545 2.953087 20 H 2.565112 3.426306 6.057735 3.365966 4.001382 21 H 3.303165 4.083434 4.972071 2.769479 2.751281 22 H 2.573053 3.521404 6.396989 2.604616 3.159897 23 O 2.694085 1.711839 6.399183 3.640581 4.871636 24 H 3.175507 2.234168 6.135123 4.142661 5.270689 25 H 2.926191 2.049871 5.849544 3.187654 4.277655 26 O 3.583617 3.049800 5.127439 2.627320 3.275316 27 H 4.041206 3.535194 5.950571 3.072028 3.697422 28 H 2.891564 2.595036 4.919774 1.641362 2.419652 16 17 18 19 20 16 H 0.000000 17 H 1.781502 0.000000 18 H 1.782271 1.802921 0.000000 19 C 3.955148 2.741418 3.312294 0.000000 20 H 5.020047 3.813605 4.232278 1.098046 0.000000 21 H 3.812635 2.324948 2.902759 1.097608 1.784234 22 H 3.990473 2.757384 3.816353 1.099473 1.787048 23 O 5.160881 5.714031 5.053755 4.823411 5.056991 24 H 5.643168 6.137789 5.261376 5.127416 5.247957 25 H 4.424460 5.217045 4.442628 4.815833 5.244613 26 O 3.094027 4.320341 3.458246 4.853275 5.578026 27 H 3.284690 4.669572 4.072356 5.387436 6.159718 28 H 2.411355 3.415706 2.769339 3.926492 4.718742 21 22 23 24 25 21 H 0.000000 22 H 1.793830 0.000000 23 O 5.583815 5.180050 0.000000 24 H 5.812057 5.650910 0.962897 0.000000 25 H 5.449694 5.160084 0.987568 1.547619 0.000000 26 O 5.233544 5.120865 2.662154 3.126674 1.696860 27 H 5.814711 5.477268 3.092902 3.717018 2.183697 28 H 4.306494 4.157029 2.808451 3.341132 2.017170 26 27 28 26 O 0.000000 27 H 0.963201 0.000000 28 H 0.989847 1.544344 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0694446 0.7767339 0.6005037 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 655.9675243622 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 655.9472005765 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6421 LenP2D= 16937. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 1.85D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= -0.000385 0.000071 0.000232 Rot= 1.000000 0.000482 0.000103 -0.000121 Ang= 0.06 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11360748. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1934. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 1942 1081. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1934. Iteration 1 A^-1*A deviation from orthogonality is 1.36D-15 for 1755 226. Error on total polarization charges = 0.00738 SCF Done: E(RwB97XD) = -576.911007041 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6421 LenP2D= 16937. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000110749 -0.000415363 0.000170012 2 8 0.000057014 -0.000024141 -0.000034407 3 6 0.000026190 -0.000028164 0.000024917 4 1 0.000051270 -0.000020553 -0.000063873 5 1 -0.000093241 0.000004141 0.000072634 6 1 0.000122000 -0.000047769 0.000127790 7 6 -0.000247132 -0.000223395 0.000151976 8 1 -0.000337819 -0.000037795 0.000162392 9 1 -0.000447679 -0.000226818 0.000504084 10 1 -0.000195145 -0.000163018 -0.000021506 11 8 -0.000230352 -0.000588187 0.000083736 12 1 -0.000163645 -0.000623873 -0.000201801 13 1 0.000049826 0.000028261 -0.000062160 14 8 -0.000007396 0.000024179 0.000022512 15 6 -0.000181166 -0.000250839 -0.000103390 16 1 -0.000045648 -0.000534551 -0.000054411 17 1 -0.000378904 -0.000232859 -0.000347585 18 1 -0.000231889 -0.000317649 -0.000179390 19 6 0.000114068 -0.000564981 -0.000010931 20 1 0.000284080 -0.000347048 -0.000154802 21 1 0.000161100 -0.000546547 -0.000264169 22 1 0.000039012 -0.001099936 -0.000283651 23 8 0.000261812 0.000297175 -0.000856907 24 1 0.000342281 0.001008266 -0.000429551 25 1 -0.000540235 0.001587054 -0.000422917 26 8 0.000078188 0.001584110 0.000845992 27 1 0.001066961 0.000498511 0.001032431 28 1 0.000557198 0.001261786 0.000292977 ------------------------------------------------------------------- Cartesian Forces: Max 0.001587054 RMS 0.000463055 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 40 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09994 NET REACTION COORDINATE UP TO THIS POINT = 1.89882 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.349131 -0.732808 -0.204351 2 8 0 2.929426 -0.551356 -0.381527 3 6 0 2.833121 0.853038 -0.427415 4 1 0 3.776049 1.345973 -0.129381 5 1 0 2.552082 1.222334 -1.429663 6 1 0 2.046430 1.161880 0.275780 7 6 0 -0.334669 -0.326867 -1.274616 8 1 0 -0.750659 -0.524857 -2.272389 9 1 0 -0.125460 0.749218 -1.195158 10 1 0 0.619011 -0.863045 -1.175970 11 8 0 -2.489640 0.040585 -0.265635 12 1 0 -2.250773 0.988270 -0.379294 13 1 0 3.534305 -0.840903 -1.070974 14 8 0 -0.789607 -0.495933 1.111167 15 6 0 0.296611 -1.280119 1.561257 16 1 0 0.614351 -0.845210 2.519307 17 1 0 -0.000103 -2.325624 1.741705 18 1 0 1.154030 -1.250292 0.869475 19 6 0 -1.788074 -2.183435 -0.320946 20 1 0 -2.335765 -2.317185 -1.263316 21 1 0 -0.937639 -2.877461 -0.309059 22 1 0 -2.462003 -2.416749 0.515936 23 8 0 -1.793218 2.649121 -0.440558 24 1 0 -1.361504 2.857635 -1.275817 25 1 0 -1.058905 2.571159 0.213940 26 8 0 0.033691 2.000584 1.398161 27 1 0 -0.259252 2.320022 2.258642 28 1 0 -0.302705 1.072024 1.350701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.286066 0.000000 3 C 4.478380 1.408440 0.000000 4 H 5.531222 2.092893 1.104953 0.000000 5 H 4.532486 2.094506 1.104474 1.790004 0.000000 6 H 3.917933 2.036396 1.099431 1.785952 1.779852 7 C 1.529505 3.391507 3.484942 4.583444 3.279847 8 H 2.162913 4.137522 4.259812 5.346361 3.830269 9 H 2.162283 3.418452 3.058334 4.088247 2.729113 10 H 2.198769 2.462988 2.899579 3.992743 2.854808 11 O 1.379367 5.452532 5.386839 6.401676 5.307584 12 H 1.950814 5.404158 5.085920 6.042598 4.921938 13 H 4.960914 0.961797 1.943004 2.393212 2.313087 14 O 1.449057 4.007795 4.160663 5.077085 4.535983 15 C 2.474952 3.352197 3.865108 4.675586 4.505000 16 H 3.359495 3.723004 4.060807 4.670456 4.860443 17 H 2.853782 4.029675 4.778716 5.589356 5.399928 18 H 2.772491 2.281567 2.987518 3.822732 3.654376 19 C 1.520061 4.992210 5.530547 6.591880 5.627208 20 H 2.145951 5.622983 6.120982 7.215178 6.037128 21 H 2.186281 4.513337 5.305587 6.331550 5.499293 22 H 2.143118 5.775174 6.294422 7.313535 6.493791 23 O 3.419130 5.705252 4.962771 5.728155 4.679281 24 H 3.746929 5.552752 4.725788 5.476668 4.244294 25 H 3.342962 5.100144 4.302457 4.999573 4.190464 26 O 3.457119 4.250291 3.533610 4.094770 3.865819 27 H 4.071110 5.038152 4.350829 4.789058 4.765722 28 H 2.602040 4.010318 3.611517 4.347634 3.987834 6 7 8 9 10 6 H 0.000000 7 C 3.207761 0.000000 8 H 4.142699 1.098999 0.000000 9 H 2.655382 1.099109 1.781732 0.000000 10 H 2.871484 1.098509 1.786757 1.775949 0.000000 11 O 4.703867 2.407688 2.714930 2.637332 3.362880 12 H 4.350313 2.490511 2.850211 2.289047 3.506810 13 H 2.835252 3.908282 4.461413 3.992216 2.917269 14 O 3.389590 2.434648 3.383904 2.703818 2.711083 15 C 3.267672 3.057675 4.045249 3.448794 2.787527 16 H 3.333568 3.945018 4.992617 4.109352 3.695322 17 H 4.301152 3.633889 4.463076 4.253884 3.321937 18 H 2.639588 2.768766 3.745051 3.146084 2.149430 19 C 5.123537 2.543367 2.763195 3.482670 2.875509 20 H 5.803132 2.822388 2.596773 3.780598 3.294367 21 H 5.055984 2.793098 3.069914 3.820681 2.689343 22 H 5.761096 3.478395 3.779247 4.290760 3.843070 23 O 4.179465 3.417531 3.810074 2.638270 4.323769 24 H 4.110603 3.345960 3.578762 2.445350 4.216143 25 H 3.410719 3.337495 3.982733 2.485226 4.067064 26 O 2.452404 3.563208 4.523936 2.883843 3.894755 27 H 3.254106 4.415384 5.372621 3.796585 4.764432 28 H 2.584950 2.974929 3.984655 2.572356 3.313324 11 12 13 14 15 11 O 0.000000 12 H 0.983912 0.000000 13 H 6.141133 6.106671 0.000000 14 O 2.252454 2.561121 4.855612 0.000000 15 C 3.583990 3.924347 4.195738 1.413293 0.000000 16 H 4.263249 4.469057 4.627771 2.018898 1.099074 17 H 3.978210 4.532775 4.754745 2.090135 1.101671 18 H 4.028792 4.261839 3.098169 2.098856 1.102098 19 C 2.332706 3.205809 5.540096 2.428074 2.950352 20 H 2.564786 3.422682 6.055917 3.368343 3.997890 21 H 3.305387 4.083274 4.972561 2.776802 2.751900 22 H 2.578780 3.527068 6.399788 2.615481 3.161419 23 O 2.705561 1.723814 6.400015 3.647801 4.879916 24 H 3.198270 2.255899 6.139226 4.155861 5.283876 25 H 2.946320 2.068336 5.864363 3.206960 4.299423 26 O 3.602361 3.066415 5.140523 2.644387 3.295260 27 H 4.067239 3.563485 5.955574 3.086677 3.708955 28 H 2.908451 2.606696 4.924068 1.659198 2.436410 16 17 18 19 20 16 H 0.000000 17 H 1.781528 0.000000 18 H 1.782495 1.802539 0.000000 19 C 3.953419 2.733420 3.308147 0.000000 20 H 5.017781 3.805988 4.226787 1.098143 0.000000 21 H 3.812921 2.321450 2.900293 1.097749 1.783051 22 H 3.993392 2.751684 3.815928 1.099538 1.786501 23 O 5.173735 5.720631 5.060422 4.834038 5.063149 24 H 5.658448 6.150205 5.273069 5.148411 5.265748 25 H 4.448155 5.237711 4.464336 4.839830 5.263893 26 O 3.113307 4.339958 3.478917 4.876491 5.598295 27 H 3.293907 4.681496 4.083416 5.410424 6.182215 28 H 2.425370 3.433433 2.783308 3.949523 4.738476 21 22 23 24 25 21 H 0.000000 22 H 1.793476 0.000000 23 O 5.593962 5.198576 0.000000 24 H 5.831433 5.678081 0.963074 0.000000 25 H 5.475006 5.190290 0.986743 1.546936 0.000000 26 O 5.258650 5.149722 2.671906 3.135485 1.709298 27 H 5.836705 5.506917 3.122025 3.741175 2.209823 28 H 4.330863 4.186996 2.813800 3.347844 2.027676 26 27 28 26 O 0.000000 27 H 0.963475 0.000000 28 H 0.988756 1.543938 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0632123 0.7759900 0.5986780 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 655.1402244943 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 655.1199566554 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6421 LenP2D= 16928. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 1.85D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= -0.000503 0.000172 0.000091 Rot= 1.000000 0.000507 0.000118 -0.000131 Ang= 0.06 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11442627. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1948. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 1930 116. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1948. Iteration 1 A^-1*A deviation from orthogonality is 1.51D-15 for 515 282. Error on total polarization charges = 0.00738 SCF Done: E(RwB97XD) = -576.911376327 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6421 LenP2D= 16928. LDataN: DoStor=T MaxTD1= 5 Len= 102 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 29 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=733301557. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 81 vectors produced by pass 0 Test12= 9.41D-15 1.15D-09 XBig12= 8.59D-02 4.73D-02. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.41D-15 1.15D-09 XBig12= 1.06D-02 1.49D-02. 81 vectors produced by pass 2 Test12= 9.41D-15 1.15D-09 XBig12= 2.94D-04 2.42D-03. 81 vectors produced by pass 3 Test12= 9.41D-15 1.15D-09 XBig12= 2.82D-06 1.66D-04. 81 vectors produced by pass 4 Test12= 9.41D-15 1.15D-09 XBig12= 2.01D-08 1.56D-05. 81 vectors produced by pass 5 Test12= 9.41D-15 1.15D-09 XBig12= 9.33D-11 7.75D-07. 48 vectors produced by pass 6 Test12= 9.41D-15 1.15D-09 XBig12= 3.72D-13 4.98D-08. 7 vectors produced by pass 7 Test12= 9.41D-15 1.15D-09 XBig12= 1.38D-15 2.93D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 541 with 87 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6421 LenP2D= 16928. LDataN: DoStor=T MaxTD1= 6 Len= 172 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000079889 -0.000284267 0.000122581 2 8 0.000046030 -0.000022152 -0.000029870 3 6 0.000016582 -0.000025015 0.000029143 4 1 0.000042460 -0.000020194 -0.000062834 5 1 -0.000103364 0.000005723 0.000078493 6 1 0.000113466 -0.000049972 0.000128907 7 6 -0.000202338 -0.000150542 0.000085007 8 1 -0.000290752 -0.000027847 0.000104039 9 1 -0.000342157 -0.000163965 0.000338418 10 1 -0.000179325 -0.000127055 -0.000044118 11 8 -0.000156360 -0.000378502 0.000076071 12 1 -0.000117785 -0.000429810 -0.000201337 13 1 0.000034910 0.000026419 -0.000057198 14 8 0.000008026 -0.000027205 -0.000003273 15 6 -0.000147763 -0.000218009 -0.000062579 16 1 -0.000048638 -0.000458363 -0.000022870 17 1 -0.000347228 -0.000181659 -0.000267259 18 1 -0.000163433 -0.000300190 -0.000103133 19 6 0.000112577 -0.000403437 0.000018017 20 1 0.000239583 -0.000289347 -0.000090862 21 1 0.000202215 -0.000326585 -0.000183989 22 1 0.000105310 -0.000832903 -0.000188262 23 8 0.000326121 0.000172974 -0.000679419 24 1 0.000243399 0.000777752 -0.000245628 25 1 -0.000506411 0.001137600 -0.000329291 26 8 -0.000114236 0.001251584 0.000697800 27 1 0.000996790 0.000360527 0.000633278 28 1 0.000312210 0.000984440 0.000260169 ------------------------------------------------------------------- Cartesian Forces: Max 0.001251584 RMS 0.000356054 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0002483479 Current lowest Hessian eigenvalue = 0.0000962689 Pt 20 Step number 1 out of a maximum of 40 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09992 NET REACTION COORDINATE UP TO THIS POINT = 1.99874 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.350320 -0.737246 -0.202260 2 8 0 2.930209 -0.551797 -0.382031 3 6 0 2.833413 0.852535 -0.426803 4 1 0 3.776858 1.345602 -0.130585 5 1 0 2.549973 1.222471 -1.428148 6 1 0 2.048342 1.160941 0.278379 7 6 0 -0.338161 -0.329314 -1.273422 8 1 0 -0.755790 -0.525227 -2.270895 9 1 0 -0.130998 0.746813 -1.190175 10 1 0 0.615930 -0.865125 -1.177061 11 8 0 -2.492206 0.034795 -0.264255 12 1 0 -2.252472 0.981235 -0.383051 13 1 0 3.534856 -0.840435 -1.072079 14 8 0 -0.789322 -0.495654 1.111123 15 6 0 0.293990 -1.284053 1.560071 16 1 0 0.613366 -0.853178 2.519295 17 1 0 -0.006258 -2.329141 1.737479 18 1 0 1.151392 -1.255852 0.868101 19 6 0 -1.785608 -2.189705 -0.321017 20 1 0 -2.331665 -2.322240 -1.264590 21 1 0 -0.933582 -2.882030 -0.312040 22 1 0 -2.459804 -2.430369 0.513609 23 8 0 -1.792386 2.651472 -0.451936 24 1 0 -1.355671 2.871172 -1.281740 25 1 0 -1.064973 2.588895 0.210681 26 8 0 0.032477 2.018235 1.404198 27 1 0 -0.243091 2.328327 2.273839 28 1 0 -0.298500 1.088877 1.355312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.288314 0.000000 3 C 4.481233 1.408376 0.000000 4 H 5.534559 2.092884 1.104965 0.000000 5 H 4.533826 2.094508 1.104482 1.789993 0.000000 6 H 3.922376 2.036492 1.099424 1.785810 1.779790 7 C 1.529138 3.395043 3.488899 4.587461 3.282270 8 H 2.162792 4.141871 4.263952 5.350311 3.833112 9 H 2.159897 3.422056 3.062947 4.092995 2.733219 10 H 2.198347 2.467008 2.903528 3.996734 2.856855 11 O 1.379781 5.455322 5.390486 6.406032 5.309312 12 H 1.949293 5.404662 5.087702 6.045604 4.920763 13 H 4.963081 0.961808 1.942820 2.392432 2.313516 14 O 1.448468 4.008438 4.160174 5.077604 4.533293 15 C 2.471551 3.355236 3.867990 4.680146 4.505727 16 H 3.358030 3.725089 4.064181 4.675915 4.862209 17 H 2.846615 4.034119 4.782355 5.595120 5.400876 18 H 2.770052 2.285325 2.991867 3.828577 3.656620 19 C 1.520925 4.992533 5.531887 6.593609 5.627250 20 H 2.145644 5.621449 6.120386 7.214782 6.035074 21 H 2.187652 4.512623 5.305695 6.331985 5.497980 22 H 2.147111 5.777840 6.299205 7.319077 6.497040 23 O 3.426539 5.706901 4.963348 5.729314 4.674518 24 H 3.766429 5.558324 4.728028 5.476804 4.241900 25 H 3.363801 5.116320 4.314945 5.010545 4.197703 26 O 3.476422 4.265270 3.543539 4.102241 3.872107 27 H 4.093258 5.041685 4.351587 4.786125 4.767476 28 H 2.620512 4.016807 3.611188 4.345382 3.984884 6 7 8 9 10 6 H 0.000000 7 C 3.213152 0.000000 8 H 4.147905 1.098975 0.000000 9 H 2.660390 1.099044 1.782248 0.000000 10 H 2.876639 1.098485 1.787070 1.776631 0.000000 11 O 4.709483 2.406430 2.712078 2.634313 3.362080 12 H 4.355088 2.484932 2.841380 2.281898 3.502461 13 H 2.835306 3.911783 4.466112 3.996471 2.920917 14 O 3.389706 2.432544 3.382313 2.696866 2.710540 15 C 3.270853 3.056113 4.044027 3.445125 2.787658 16 H 3.337295 3.945193 4.992801 4.107824 3.696376 17 H 4.304768 3.629737 4.459032 4.248319 3.320392 18 H 2.644462 2.768278 3.744923 3.145106 2.149901 19 C 5.126917 2.542288 2.762794 3.480849 2.873101 20 H 5.804978 2.818845 2.593316 3.777243 3.289250 21 H 5.058269 2.791978 3.069730 3.818870 2.686477 22 H 5.768555 3.479839 3.779774 4.291935 3.842980 23 O 4.184045 3.416825 3.804544 2.633046 4.323453 24 H 4.116573 3.358349 3.588010 2.453795 4.225883 25 H 3.425838 3.353619 3.993941 2.495590 4.084301 26 O 2.462952 3.580225 4.538377 2.893788 3.913704 27 H 3.255045 4.433414 5.390755 3.809612 4.779620 28 H 2.583147 2.987153 3.995475 2.573824 3.326743 11 12 13 14 15 11 O 0.000000 12 H 0.983531 0.000000 13 H 6.143621 6.106260 0.000000 14 O 2.252300 2.560188 4.856311 0.000000 15 C 3.581957 3.923229 4.198597 1.413044 0.000000 16 H 4.263945 4.472328 4.629604 2.019482 1.098984 17 H 3.971784 4.527771 4.759133 2.089781 1.101740 18 H 4.027879 4.261013 3.101253 2.098412 1.102160 19 C 2.334717 3.205724 5.540032 2.431752 2.946765 20 H 2.565552 3.419990 6.053831 3.370349 3.993821 21 H 3.307486 4.082810 4.971188 2.782265 2.750502 22 H 2.585180 3.533558 6.401425 2.625006 3.161092 23 O 2.715137 1.733815 6.399804 3.654270 4.887688 24 H 3.220562 2.276786 6.143064 4.169180 5.297468 25 H 2.964116 2.085004 5.879133 3.225092 4.320574 26 O 3.618258 3.080685 5.154667 2.660993 3.316292 27 H 4.093987 3.593234 5.958951 3.102442 3.721184 28 H 2.923428 2.617537 4.930425 1.676685 2.454336 16 17 18 19 20 16 H 0.000000 17 H 1.781471 0.000000 18 H 1.782712 1.802199 0.000000 19 C 3.950791 2.724506 3.303339 0.000000 20 H 5.014892 3.797365 4.221047 1.098214 0.000000 21 H 3.811266 2.316493 2.895566 1.097882 1.781952 22 H 3.994331 2.743718 3.813908 1.099572 1.786086 23 O 5.186369 5.726281 5.067100 4.842951 5.068436 24 H 5.674131 6.162780 5.285784 5.169169 5.284353 25 H 4.471509 5.257287 4.486263 4.861793 5.282062 26 O 3.134627 4.360304 3.501288 4.897811 5.617056 27 H 3.303899 4.694229 4.094756 5.433714 6.205675 28 H 2.440888 3.451710 2.799521 3.971229 4.757453 21 22 23 24 25 21 H 0.000000 22 H 1.793055 0.000000 23 O 5.601496 5.215633 0.000000 24 H 5.849600 5.705149 0.963100 0.000000 25 H 5.497411 5.218269 0.985954 1.546449 0.000000 26 O 5.281225 5.176359 2.678870 3.141452 1.718876 27 H 5.857591 5.536914 3.151918 3.764924 2.236070 28 H 4.353332 4.214830 2.817719 3.353838 2.036594 26 27 28 26 O 0.000000 27 H 0.963520 0.000000 28 H 0.987746 1.543696 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0573201 0.7753803 0.5969983 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 654.3795964482 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 654.3593866194 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6419 LenP2D= 16911. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 1.85D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= -0.000682 0.000176 -0.000124 Rot= 1.000000 0.000536 0.000150 -0.000149 Ang= 0.07 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11489547. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1942. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1479 627. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1942. Iteration 1 A^-1*A deviation from orthogonality is 1.36D-15 for 1664 962. Error on total polarization charges = 0.00738 SCF Done: E(RwB97XD) = -576.911651842 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6419 LenP2D= 16911. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051533 -0.000177013 0.000081145 2 8 0.000036505 -0.000021615 -0.000023619 3 6 0.000011898 -0.000024342 0.000033219 4 1 0.000036779 -0.000019414 -0.000060230 5 1 -0.000110943 0.000006267 0.000081764 6 1 0.000091303 -0.000051102 0.000129962 7 6 -0.000153823 -0.000089466 0.000039624 8 1 -0.000237551 -0.000012369 0.000058744 9 1 -0.000239596 -0.000101593 0.000182900 10 1 -0.000142155 -0.000086024 -0.000066252 11 8 -0.000102178 -0.000234635 0.000061798 12 1 -0.000075129 -0.000303890 -0.000185530 13 1 0.000020652 0.000022674 -0.000054776 14 8 0.000007195 -0.000051630 -0.000009149 15 6 -0.000120072 -0.000186427 -0.000036324 16 1 -0.000055441 -0.000368976 0.000005706 17 1 -0.000293303 -0.000155732 -0.000182158 18 1 -0.000116293 -0.000269383 -0.000044012 19 6 0.000117460 -0.000264477 0.000013287 20 1 0.000186119 -0.000226061 -0.000039724 21 1 0.000207884 -0.000160290 -0.000126482 22 1 0.000141112 -0.000576840 -0.000091375 23 8 0.000178351 0.000107742 -0.000495850 24 1 0.000221568 0.000577433 -0.000176363 25 1 -0.000381512 0.000736545 -0.000202075 26 8 -0.000171292 0.000865038 0.000451953 27 1 0.000846276 0.000306143 0.000432651 28 1 0.000147722 0.000759436 0.000221167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000865038 RMS 0.000258856 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 40 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09988 NET REACTION COORDINATE UP TO THIS POINT = 2.09862 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.351244 -0.740963 -0.200468 2 8 0 2.931057 -0.552424 -0.382569 3 6 0 2.833568 0.851848 -0.425816 4 1 0 3.777736 1.345089 -0.132123 5 1 0 2.546854 1.222634 -1.425937 6 1 0 2.050556 1.159546 0.281978 7 6 0 -0.341682 -0.331175 -1.272912 8 1 0 -0.761483 -0.525407 -2.269809 9 1 0 -0.136238 0.744989 -1.186757 10 1 0 0.612722 -0.866833 -1.179082 11 8 0 -2.494463 0.029711 -0.262812 12 1 0 -2.254041 0.974860 -0.387778 13 1 0 3.535207 -0.839876 -1.073568 14 8 0 -0.788804 -0.495499 1.111004 15 6 0 0.291012 -1.288675 1.559264 16 1 0 0.611794 -0.861973 2.519809 17 1 0 -0.013424 -2.333160 1.733692 18 1 0 1.148754 -1.262663 0.867513 19 6 0 -1.782377 -2.195262 -0.320923 20 1 0 -2.327422 -2.327541 -1.265166 21 1 0 -0.928011 -2.884911 -0.314976 22 1 0 -2.455776 -2.443054 0.512355 23 8 0 -1.792095 2.653396 -0.463357 24 1 0 -1.349201 2.884602 -1.286979 25 1 0 -1.072224 2.604378 0.208007 26 8 0 0.029705 2.035314 1.408584 27 1 0 -0.223988 2.337770 2.288060 28 1 0 -0.296493 1.105278 1.360764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.290315 0.000000 3 C 4.483355 1.408317 0.000000 4 H 5.537392 2.092880 1.104987 0.000000 5 H 4.533503 2.094531 1.104504 1.789978 0.000000 6 H 3.926440 2.036603 1.099435 1.785793 1.779681 7 C 1.528815 3.398894 3.492754 4.591391 3.283502 8 H 2.162512 4.146958 4.268669 5.354715 3.835735 9 H 2.158022 3.426119 3.067604 4.097751 2.735751 10 H 2.197884 2.471429 2.907478 4.000754 2.857915 11 O 1.380136 5.457975 5.393551 6.409975 5.309501 12 H 1.947865 5.405356 5.089238 6.048534 4.918106 13 H 4.964825 0.961824 1.942630 2.391488 2.314077 14 O 1.447947 4.008911 4.159175 5.078032 4.529312 15 C 2.468531 3.358961 3.871301 4.685589 4.506320 16 H 3.356794 3.728083 4.068190 4.682633 4.864047 17 H 2.840039 4.039746 4.786764 5.602113 5.402032 18 H 2.768166 2.289923 2.997074 3.835517 3.659412 19 C 1.521634 4.991911 5.531982 6.594284 5.625417 20 H 2.145632 5.619752 6.119546 7.214219 6.032260 21 H 2.188321 4.509708 5.303313 6.330118 5.493710 22 H 2.150633 5.778697 6.301881 7.322708 6.497734 23 O 3.432948 5.708938 4.964246 5.731003 4.669060 24 H 3.784869 5.563426 4.729613 5.476246 4.238005 25 H 3.381717 5.132294 4.327621 5.022311 4.204368 26 O 3.493391 4.280475 3.553486 4.110708 3.876983 27 H 4.116075 5.043788 4.349912 4.780847 4.766011 28 H 2.637906 4.025452 3.612945 4.345752 3.982975 6 7 8 9 10 6 H 0.000000 7 C 3.219121 0.000000 8 H 4.154305 1.098983 0.000000 9 H 2.666666 1.098980 1.782649 0.000000 10 H 2.882408 1.098464 1.787372 1.777349 0.000000 11 O 4.714926 2.405204 2.709135 2.631829 3.361241 12 H 4.360303 2.479174 2.832062 2.275149 3.498047 13 H 2.835381 3.915199 4.471178 4.000514 2.924513 14 O 3.389458 2.431044 3.381057 2.691535 2.710472 15 C 3.274331 3.055868 4.043776 3.443684 2.789263 16 H 3.341327 3.946593 4.993958 4.108590 3.698895 17 H 4.308884 3.627032 4.455961 4.244891 3.320606 18 H 2.650131 2.769565 3.746378 3.146728 2.152339 19 C 5.129289 2.541005 2.762028 3.479155 2.870133 20 H 5.806903 2.815795 2.590205 3.774636 3.284132 21 H 5.058246 2.789801 3.068609 3.816160 2.682010 22 H 5.773979 3.480891 3.780005 4.293118 3.842020 23 O 4.189639 3.415660 3.798712 2.628153 4.322895 24 H 4.122595 3.369942 3.597155 2.461558 4.234861 25 H 3.441622 3.368128 4.003959 2.505747 4.100289 26 O 2.473873 3.595639 4.551247 2.903149 3.931715 27 H 3.253632 4.451701 5.409330 3.823481 4.794856 28 H 2.583672 3.000281 4.007045 2.577858 3.341663 11 12 13 14 15 11 O 0.000000 12 H 0.983222 0.000000 13 H 6.145765 6.105651 0.000000 14 O 2.252219 2.560317 4.856750 0.000000 15 C 3.580080 3.923246 4.202145 1.412822 0.000000 16 H 4.264612 4.476721 4.632407 2.020076 1.098919 17 H 3.965443 4.523714 4.764807 2.089485 1.101842 18 H 4.027517 4.261605 3.105109 2.098084 1.102233 19 C 2.336867 3.205715 5.538975 2.434501 2.942099 20 H 2.566954 3.417755 6.051468 3.371930 3.989090 21 H 3.309307 4.081848 4.967690 2.786053 2.747137 22 H 2.591708 3.540208 6.401344 2.632518 3.158077 23 O 2.723465 1.742581 6.399644 3.660703 4.895942 24 H 3.242059 2.296610 6.146114 4.182039 5.311086 25 H 2.978817 2.099282 5.893534 3.241137 4.340526 26 O 3.631451 3.093053 5.168785 2.676476 3.337647 27 H 4.121789 3.624741 5.960665 3.119598 3.734631 28 H 2.936651 2.628004 4.938777 1.693292 2.472969 16 17 18 19 20 16 H 0.000000 17 H 1.781367 0.000000 18 H 1.782964 1.801912 0.000000 19 C 3.947084 2.714710 3.297522 0.000000 20 H 5.011279 3.787844 4.214983 1.098256 0.000000 21 H 3.807793 2.310398 2.888412 1.097995 1.780974 22 H 3.992452 2.732914 3.809474 1.099645 1.785889 23 O 5.199594 5.732052 5.074970 4.850759 5.073382 24 H 5.689812 6.175256 5.299191 5.189019 5.303191 25 H 4.493988 5.275230 4.507959 4.880638 5.298075 26 O 3.157201 4.380767 3.524441 4.916565 5.633781 27 H 3.315206 4.708423 4.106762 5.457449 6.230167 28 H 2.457325 3.470167 2.817655 3.991176 4.775398 21 22 23 24 25 21 H 0.000000 22 H 1.792701 0.000000 23 O 5.607272 5.231280 0.000000 24 H 5.865958 5.731146 0.963309 0.000000 25 H 5.516032 5.242463 0.985569 1.546036 0.000000 26 O 5.300613 5.199676 2.684239 3.144635 1.726112 27 H 5.877741 5.566892 3.182589 3.787616 2.262123 28 H 4.373618 4.239453 2.821508 3.359275 2.043993 26 27 28 26 O 0.000000 27 H 0.964011 0.000000 28 H 0.986741 1.544076 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0517723 0.7748816 0.5954546 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 653.6750423074 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 653.6548906598 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6419 LenP2D= 16902. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 1.85D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= -0.000840 0.000216 -0.000369 Rot= 1.000000 0.000545 0.000177 -0.000162 Ang= 0.07 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11524800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 1947. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1942 36. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 1947. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1926 11. Error on total polarization charges = 0.00738 SCF Done: E(RwB97XD) = -576.911847750 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6419 LenP2D= 16902. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026617 -0.000098809 0.000038456 2 8 0.000029033 -0.000021046 -0.000019096 3 6 0.000002826 -0.000020024 0.000038128 4 1 0.000022268 -0.000019724 -0.000052382 5 1 -0.000112004 0.000002191 0.000087352 6 1 0.000066482 -0.000055736 0.000117050 7 6 -0.000102447 -0.000043686 0.000002519 8 1 -0.000175240 -0.000000589 0.000029102 9 1 -0.000146282 -0.000047548 0.000064066 10 1 -0.000097773 -0.000037521 -0.000077103 11 8 -0.000051042 -0.000118033 0.000034067 12 1 -0.000062174 -0.000213355 -0.000149916 13 1 0.000003326 0.000019281 -0.000050472 14 8 0.000012684 -0.000086314 -0.000010489 15 6 -0.000093626 -0.000151220 0.000002942 16 1 -0.000061718 -0.000276076 0.000014650 17 1 -0.000238088 -0.000106352 -0.000114568 18 1 -0.000084393 -0.000225047 -0.000001337 19 6 0.000105901 -0.000162604 0.000029486 20 1 0.000126618 -0.000155570 -0.000001508 21 1 0.000181187 -0.000051805 -0.000086516 22 1 0.000171745 -0.000353816 -0.000038527 23 8 0.000318278 0.000101142 -0.000353643 24 1 0.000084336 0.000342240 0.000026620 25 1 -0.000430010 0.000434547 -0.000216782 26 8 -0.000298219 0.000752433 0.000701819 27 1 0.000808251 0.000094951 -0.000192905 28 1 0.000046696 0.000498093 0.000178988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000808251 RMS 0.000209585 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 40 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09984 NET REACTION COORDINATE UP TO THIS POINT = 2.19847 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.351597 -0.743818 -0.199196 2 8 0 2.931952 -0.553403 -0.383128 3 6 0 2.833306 0.850806 -0.424212 4 1 0 3.778374 1.344380 -0.133889 5 1 0 2.542182 1.222729 -1.422665 6 1 0 2.052841 1.157286 0.286945 7 6 0 -0.344915 -0.332191 -1.273285 8 1 0 -0.767392 -0.525336 -2.269295 9 1 0 -0.140960 0.744054 -1.185325 10 1 0 0.609852 -0.867635 -1.182211 11 8 0 -2.496267 0.025262 -0.261639 12 1 0 -2.255724 0.969188 -0.393159 13 1 0 3.535051 -0.839199 -1.075753 14 8 0 -0.787935 -0.495379 1.110685 15 6 0 0.287539 -1.294016 1.559039 16 1 0 0.609392 -0.871473 2.520987 17 1 0 -0.022020 -2.337566 1.730633 18 1 0 1.146042 -1.271019 0.867997 19 6 0 -1.778152 -2.199942 -0.320728 20 1 0 -2.323409 -2.332752 -1.264781 21 1 0 -0.920887 -2.886148 -0.318317 22 1 0 -2.449259 -2.454349 0.512453 23 8 0 -1.792423 2.655224 -0.474177 24 1 0 -1.342755 2.896857 -1.291191 25 1 0 -1.080850 2.617297 0.205962 26 8 0 0.026180 2.051498 1.411312 27 1 0 -0.202207 2.348833 2.299662 28 1 0 -0.295957 1.120812 1.367278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.291722 0.000000 3 C 4.484068 1.408269 0.000000 4 H 5.539083 2.092876 1.105014 0.000000 5 H 4.530530 2.094565 1.104531 1.789948 0.000000 6 H 3.929469 2.036735 1.099455 1.785936 1.779467 7 C 1.528565 3.402818 3.495926 4.594630 3.282593 8 H 2.162022 4.152536 4.273537 5.359084 3.837420 9 H 2.156816 3.430700 3.071961 4.102083 2.735820 10 H 2.197483 2.475768 2.910559 4.003938 2.856806 11 O 1.380454 5.460327 5.395582 6.413074 5.307342 12 H 1.946653 5.406511 5.090502 6.051309 4.913662 13 H 4.965560 0.961842 1.942439 2.390467 2.314668 14 O 1.447489 4.009039 4.157103 5.077879 4.523211 15 C 2.465943 3.363545 3.874851 4.691808 4.506437 16 H 3.355766 3.732203 4.072621 4.690503 4.865568 17 H 2.834086 4.046872 4.791864 5.610362 5.403158 18 H 2.766774 2.295596 3.003133 3.843599 3.662665 19 C 1.522175 4.989996 5.530219 6.593338 5.620874 20 H 2.145834 5.618026 6.118277 7.213319 6.028296 21 H 2.188442 4.504472 5.298113 6.325696 5.485919 22 H 2.153421 5.776945 6.301340 7.323354 6.494619 23 O 3.438522 5.711680 4.965460 5.733052 4.662668 24 H 3.800927 5.567943 4.730482 5.474989 4.232343 25 H 3.396255 5.148100 4.340302 5.034667 4.209941 26 O 3.507962 4.295234 3.562411 4.119056 3.879246 27 H 4.138826 5.044133 4.344872 4.772434 4.759780 28 H 2.654253 4.035630 3.615885 4.347833 3.981105 6 7 8 9 10 6 H 0.000000 7 C 3.225228 0.000000 8 H 4.161646 1.099012 0.000000 9 H 2.674154 1.098926 1.782908 0.000000 10 H 2.888070 1.098442 1.787657 1.777996 0.000000 11 O 4.719831 2.404062 2.706076 2.630081 3.360460 12 H 4.365966 2.473742 2.822875 2.269458 3.494002 13 H 2.835463 3.917935 4.475944 4.003968 2.927274 14 O 3.388194 2.430269 3.380174 2.688202 2.711043 15 C 3.277712 3.057313 4.044735 3.445123 2.792873 16 H 3.345199 3.949434 4.996213 4.112141 3.703201 17 H 4.313152 3.626198 4.454119 4.244212 3.323345 18 H 2.656421 2.772983 3.749649 3.151670 2.157214 19 C 5.129986 2.539690 2.760951 3.477792 2.867012 20 H 5.808596 2.813673 2.587854 3.773080 3.279848 21 H 5.055568 2.786827 3.066481 3.812920 2.676541 22 H 5.776130 3.481476 3.779932 4.294238 3.840274 23 O 4.196329 3.414454 3.793296 2.624049 4.322357 24 H 4.128764 3.379757 3.605431 2.467808 4.242164 25 H 3.458064 3.380717 4.012641 2.515573 4.114638 26 O 2.484185 3.609258 4.562532 2.912021 3.948212 27 H 3.249008 4.469251 5.427306 3.837212 4.809215 28 H 2.585595 3.014330 4.019541 2.584908 3.357723 11 12 13 14 15 11 O 0.000000 12 H 0.982932 0.000000 13 H 6.147103 6.104857 0.000000 14 O 2.252274 2.561427 4.856638 0.000000 15 C 3.578399 3.924456 4.206581 1.412617 0.000000 16 H 4.265238 4.482094 4.636493 2.020624 1.098853 17 H 3.959040 4.520459 4.772176 2.089166 1.101938 18 H 4.027758 4.263924 3.109984 2.097803 1.102313 19 C 2.338955 3.205730 5.536408 2.436187 2.936206 20 H 2.568346 3.415716 6.048801 3.372900 3.983715 21 H 3.310792 4.080565 4.961763 2.788458 2.742197 22 H 2.598056 3.546575 6.398678 2.637318 3.151473 23 O 2.730801 1.750409 6.399599 3.667027 4.904764 24 H 3.261384 2.314278 6.147969 4.193340 5.324011 25 H 2.990101 2.110815 5.907343 3.254700 4.359091 26 O 3.642408 3.103965 5.182066 2.690677 3.358958 27 H 4.149935 3.656725 5.960208 3.137879 3.749496 28 H 2.948723 2.638715 4.948401 1.708788 2.491713 16 17 18 19 20 16 H 0.000000 17 H 1.781227 0.000000 18 H 1.783258 1.801675 0.000000 19 C 3.942150 2.703890 3.290422 0.000000 20 H 5.006865 3.777422 4.208694 1.098262 0.000000 21 H 3.802936 2.303715 2.878920 1.098084 1.780199 22 H 3.986860 2.718288 3.801693 1.099681 1.785828 23 O 5.213187 5.737898 5.084426 4.857612 5.078081 24 H 5.704725 6.186675 5.312946 5.206604 5.320826 25 H 4.515282 5.291163 4.529496 4.895858 5.311311 26 O 3.180452 4.400929 3.548014 4.932578 5.648335 27 H 3.328370 4.724256 4.119559 5.481004 6.254757 28 H 2.473843 3.488187 2.837163 4.009199 4.792223 21 22 23 24 25 21 H 0.000000 22 H 1.792359 0.000000 23 O 5.611655 5.245247 0.000000 24 H 5.879422 5.754380 0.963379 0.000000 25 H 5.530675 5.261946 0.985070 1.545385 0.000000 26 O 5.316851 5.219043 2.688284 3.145177 1.731621 27 H 5.897062 5.595884 3.211985 3.807284 2.286409 28 H 4.391754 4.260190 2.825737 3.364161 2.050409 26 27 28 26 O 0.000000 27 H 0.964227 0.000000 28 H 0.985844 1.544722 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0466119 0.7745621 0.5940948 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 653.0451039361 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 653.0250069875 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6419 LenP2D= 16893. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 1.85D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= -0.000812 0.000271 -0.000601 Rot= 1.000000 0.000522 0.000203 -0.000158 Ang= 0.07 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11430912. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1949. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1934 1440. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1949. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 1520 511. Error on total polarization charges = 0.00738 SCF Done: E(RwB97XD) = -576.911977439 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6419 LenP2D= 16893. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002695 -0.000045509 0.000009236 2 8 0.000021456 -0.000020939 -0.000016760 3 6 -0.000011450 -0.000016169 0.000038790 4 1 -0.000000416 -0.000018671 -0.000035949 5 1 -0.000102605 -0.000005274 0.000089125 6 1 0.000040986 -0.000059643 0.000098307 7 6 -0.000053139 -0.000011859 -0.000019119 8 1 -0.000103399 0.000004805 0.000006608 9 1 -0.000072296 -0.000002325 0.000008856 10 1 -0.000047989 0.000002064 -0.000066624 11 8 -0.000016456 -0.000041221 0.000009536 12 1 -0.000048892 -0.000139705 -0.000094259 13 1 -0.000016085 0.000015968 -0.000043533 14 8 0.000042582 -0.000020019 -0.000005885 15 6 -0.000074183 -0.000110809 0.000018592 16 1 -0.000059050 -0.000179797 0.000019271 17 1 -0.000176496 -0.000054348 -0.000055749 18 1 -0.000060631 -0.000174121 0.000027952 19 6 0.000095226 -0.000085342 0.000024293 20 1 0.000067716 -0.000089490 0.000017609 21 1 0.000131507 0.000007781 -0.000067674 22 1 0.000164913 -0.000186266 0.000001454 23 8 0.000245458 0.000072248 -0.000234211 24 1 0.000010260 0.000161614 0.000101581 25 1 -0.000323579 0.000222218 -0.000150076 26 8 -0.000319404 0.000593036 0.000757071 27 1 0.000673362 -0.000045863 -0.000553451 28 1 -0.000004701 0.000227636 0.000115008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000757071 RMS 0.000173588 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 40 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09964 NET REACTION COORDINATE UP TO THIS POINT = 2.29810 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.350859 -0.745316 -0.198690 2 8 0 2.932697 -0.555191 -0.383682 3 6 0 2.831949 0.848944 -0.421415 4 1 0 3.778008 1.343222 -0.135425 5 1 0 2.534861 1.222529 -1.417532 6 1 0 2.054646 1.153221 0.294185 7 6 0 -0.347205 -0.331727 -1.274614 8 1 0 -0.772338 -0.524577 -2.269605 9 1 0 -0.144828 0.744708 -1.185716 10 1 0 0.608151 -0.866542 -1.186069 11 8 0 -2.497343 0.021519 -0.261007 12 1 0 -2.257661 0.964558 -0.398379 13 1 0 3.533563 -0.838443 -1.079331 14 8 0 -0.785999 -0.494161 1.109821 15 6 0 0.283433 -1.299729 1.559783 16 1 0 0.606091 -0.881076 2.523087 17 1 0 -0.033191 -2.341619 1.729163 18 1 0 1.143302 -1.281664 0.870145 19 6 0 -1.772387 -2.203290 -0.320483 20 1 0 -2.320148 -2.336958 -1.262946 21 1 0 -0.911875 -2.885551 -0.323242 22 1 0 -2.439018 -2.463895 0.514438 23 8 0 -1.794392 2.656876 -0.483422 24 1 0 -1.337935 2.906567 -1.294212 25 1 0 -1.090601 2.627224 0.204597 26 8 0 0.022916 2.065540 1.410700 27 1 0 -0.177923 2.360829 2.306534 28 1 0 -0.295912 1.134001 1.373318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.291762 0.000000 3 C 4.481869 1.408250 0.000000 4 H 5.538164 2.092881 1.105047 0.000000 5 H 4.522921 2.094613 1.104571 1.789910 0.000000 6 H 3.929991 2.036945 1.099484 1.786236 1.779153 7 C 1.528395 3.406091 3.496992 4.595714 3.277567 8 H 2.161505 4.157515 4.277061 5.361814 3.836141 9 H 2.156131 3.435718 3.075097 4.104871 2.731810 10 H 2.197119 2.478766 2.910819 4.004360 2.851317 11 O 1.380705 5.461958 5.395527 6.414258 5.301232 12 H 1.945722 5.408296 5.090974 6.053249 4.906474 13 H 4.964049 0.961872 1.942264 2.389638 2.315035 14 O 1.447185 4.007864 4.151886 5.075113 4.512500 15 C 2.463840 3.368975 3.877741 4.697976 4.505011 16 H 3.355019 3.737460 4.076457 4.698536 4.865572 17 H 2.828612 4.056098 4.797260 5.619606 5.403678 18 H 2.766029 2.302559 3.009841 3.852645 3.666181 19 C 1.522567 4.985784 5.525055 6.589300 5.611786 20 H 2.146040 5.616064 6.115738 7.211278 6.022039 21 H 2.188339 4.496105 5.288885 6.317657 5.473005 22 H 2.155495 5.771057 6.295540 7.319008 6.485500 23 O 3.442775 5.716003 4.967443 5.735715 4.655357 24 H 3.812687 5.572354 4.731122 5.473546 4.224896 25 H 3.406523 5.163406 4.352076 5.046546 4.212891 26 O 3.518281 4.307536 3.567550 4.124677 3.875492 27 H 4.159334 5.041467 4.334377 4.759000 4.745903 28 H 2.667575 4.045286 3.617435 4.349357 3.976175 6 7 8 9 10 6 H 0.000000 7 C 3.230339 0.000000 8 H 4.168917 1.099061 0.000000 9 H 2.682289 1.098895 1.783163 0.000000 10 H 2.891875 1.098441 1.787943 1.778511 0.000000 11 O 4.723304 2.403180 2.703392 2.629147 3.359834 12 H 4.371640 2.469409 2.815172 2.265457 3.490882 13 H 2.835571 3.918579 4.478398 4.006026 2.927494 14 O 3.383548 2.429909 3.379590 2.686147 2.711721 15 C 3.279619 3.060807 4.047187 3.449767 2.798713 16 H 3.347339 3.953871 4.999706 4.118528 3.709185 17 H 4.316495 3.627802 4.454001 4.246692 3.329527 18 H 2.662883 2.779206 3.755115 3.161017 2.164885 19 C 5.127394 2.538554 2.759937 3.476819 2.864105 20 H 5.809030 2.813110 2.587238 3.772883 3.277646 21 H 5.049073 2.783160 3.063005 3.809331 2.670458 22 H 5.772786 3.481743 3.780168 4.295226 3.837773 23 O 4.204848 3.413514 3.789022 2.621195 4.322082 24 H 4.136041 3.386514 3.611653 2.471621 4.246798 25 H 3.474664 3.390589 4.019554 2.524148 4.126270 26 O 2.491357 3.618673 4.570097 2.917895 3.960153 27 H 3.239172 4.483652 5.442421 3.848214 4.819970 28 H 2.586508 3.026968 4.030975 2.592881 3.371938 11 12 13 14 15 11 O 0.000000 12 H 0.982671 0.000000 13 H 6.146627 6.103506 0.000000 14 O 2.252509 2.562873 4.854846 0.000000 15 C 3.576827 3.926646 4.212013 1.412476 0.000000 16 H 4.265814 4.488029 4.642125 2.021124 1.098788 17 H 3.951866 4.517246 4.782145 2.088876 1.102032 18 H 4.028907 4.268632 3.116127 2.097572 1.102408 19 C 2.340700 3.205748 5.530982 2.437181 2.928859 20 H 2.568598 3.413413 6.045262 3.373357 3.977722 21 H 3.311894 4.079231 4.952195 2.790745 2.736671 22 H 2.604228 3.552523 6.391707 2.639471 3.140027 23 O 2.736551 1.756641 6.399958 3.672099 4.913936 24 H 3.276467 2.328048 6.148395 4.201066 5.335452 25 H 2.997567 2.118977 5.919646 3.264239 4.375552 26 O 3.650252 3.112228 5.192111 2.701286 3.378629 27 H 4.176643 3.686657 5.956052 3.154814 3.764329 28 H 2.958874 2.648788 4.956905 1.720619 2.508676 16 17 18 19 20 16 H 0.000000 17 H 1.781062 0.000000 18 H 1.783616 1.801542 0.000000 19 C 3.935899 2.691651 3.281498 0.000000 20 H 5.001652 3.766021 4.202286 1.098247 0.000000 21 H 3.797859 2.297893 2.867120 1.098166 1.779672 22 H 3.976517 2.697872 3.789092 1.099729 1.785872 23 O 5.226712 5.743022 5.096498 4.862946 5.081580 24 H 5.718151 6.195693 5.327500 5.219917 5.334817 25 H 4.534571 5.303943 4.551119 4.906568 5.320580 26 O 3.203130 4.419006 3.570889 4.943989 5.658650 27 H 3.342382 4.739970 4.132385 5.502247 6.276904 28 H 2.489200 3.503653 2.856565 4.023240 4.805724 21 22 23 24 25 21 H 0.000000 22 H 1.792113 0.000000 23 O 5.614533 5.256763 0.000000 24 H 5.888373 5.772821 0.963369 0.000000 25 H 5.540870 5.275768 0.984668 1.544550 0.000000 26 O 5.328573 5.232609 2.690722 3.142577 1.734963 27 H 5.914297 5.621577 3.237973 3.822150 2.306966 28 H 4.406192 4.274978 2.830560 3.368014 2.056004 26 27 28 26 O 0.000000 27 H 0.964391 0.000000 28 H 0.985299 1.545936 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0424450 0.7746604 0.5931207 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 652.5796891531 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 652.5596314158 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6418 LenP2D= 16884. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 1.85D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= -0.000575 0.000388 -0.000971 Rot= 1.000000 0.000499 0.000219 -0.000142 Ang= 0.06 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11524800. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1938. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1941 1446. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1938. Iteration 1 A^-1*A deviation from orthogonality is 1.54D-15 for 1717 352. Error on total polarization charges = 0.00738 SCF Done: E(RwB97XD) = -576.912052894 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6418 LenP2D= 16884. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014877 -0.000007508 -0.000001282 2 8 0.000017595 -0.000019209 -0.000024527 3 6 -0.000029193 -0.000013490 0.000030859 4 1 -0.000027562 -0.000018506 -0.000012334 5 1 -0.000077449 -0.000015842 0.000093334 6 1 0.000028030 -0.000059946 0.000068929 7 6 -0.000015176 0.000011203 -0.000020415 8 1 -0.000031156 0.000010889 -0.000005435 9 1 -0.000027968 0.000018365 -0.000007330 10 1 -0.000004886 0.000029942 -0.000032264 11 8 0.000003447 -0.000008068 -0.000003031 12 1 -0.000030952 -0.000064014 -0.000040590 13 1 -0.000042103 0.000015322 -0.000024160 14 8 0.000073872 0.000010740 0.000000045 15 6 -0.000065239 -0.000064897 0.000010693 16 1 -0.000044683 -0.000084779 0.000016083 17 1 -0.000100584 0.000016707 0.000005122 18 1 -0.000051640 -0.000119962 0.000046538 19 6 0.000071083 -0.000041808 0.000011659 20 1 0.000022286 -0.000032349 0.000024309 21 1 0.000065604 0.000042203 -0.000061090 22 1 0.000142394 -0.000069993 0.000004946 23 8 0.000118527 0.000039696 -0.000103637 24 1 -0.000036056 0.000041457 0.000086691 25 1 -0.000180510 0.000080258 -0.000090307 26 8 -0.000331646 0.000413322 0.000842240 27 1 0.000520566 -0.000198249 -0.000845070 28 1 0.000018520 0.000088517 0.000030026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000845070 RMS 0.000163606 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 40 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09918 NET REACTION COORDINATE UP TO THIS POINT = 2.39729 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.348647 -0.744955 -0.199143 2 8 0 2.932381 -0.558674 -0.384248 3 6 0 2.828686 0.845415 -0.416550 4 1 0 3.775753 1.340542 -0.135329 5 1 0 2.524272 1.221798 -1.409448 6 1 0 2.055194 1.146178 0.304674 7 6 0 -0.347526 -0.328772 -1.276289 8 1 0 -0.773663 -0.522754 -2.270671 9 1 0 -0.147933 0.748165 -1.187400 10 1 0 0.609106 -0.861496 -1.188567 11 8 0 -2.497441 0.018723 -0.261058 12 1 0 -2.259964 0.961664 -0.401448 13 1 0 3.528850 -0.838201 -1.085258 14 8 0 -0.782894 -0.491409 1.108388 15 6 0 0.278908 -1.304727 1.562217 16 1 0 0.603085 -0.887440 2.525526 17 1 0 -0.046807 -2.343658 1.732843 18 1 0 1.140208 -1.295242 0.873994 19 6 0 -1.764819 -2.204689 -0.320991 20 1 0 -2.318219 -2.338553 -1.260111 21 1 0 -0.900921 -2.882748 -0.331681 22 1 0 -2.424331 -2.471414 0.517771 23 8 0 -1.799158 2.658286 -0.488490 24 1 0 -1.339826 2.912127 -1.296137 25 1 0 -1.099059 2.633220 0.202826 26 8 0 0.023156 2.075208 1.404971 27 1 0 -0.155310 2.370651 2.305030 28 1 0 -0.293079 1.142755 1.374578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.289076 0.000000 3 C 4.475116 1.408283 0.000000 4 H 5.532888 2.092906 1.105066 0.000000 5 H 4.509153 2.094677 1.104618 1.789884 0.000000 6 H 3.926367 2.037300 1.099505 1.786533 1.778754 7 C 1.528298 3.406815 3.493736 4.592367 3.266378 8 H 2.161298 4.158683 4.276280 5.359920 3.829039 9 H 2.155870 3.441107 3.076350 4.105250 2.722924 10 H 2.196665 2.477143 2.904495 3.998242 2.838444 11 O 1.380857 5.461825 5.392145 6.412174 5.289971 12 H 1.945244 5.410377 5.090001 6.053450 4.896187 13 H 4.958213 0.961938 1.942154 2.389612 2.314708 14 O 1.447066 4.004468 4.141986 5.067952 4.495768 15 C 2.462655 3.374350 3.878143 4.701811 4.500642 16 H 3.354606 3.741723 4.075769 4.702113 4.860439 17 H 2.825457 4.067408 4.801931 5.628087 5.403418 18 H 2.765654 2.310322 3.016434 3.861630 3.669500 19 C 1.522783 4.977656 5.514758 6.580355 5.596594 20 H 2.145991 5.612835 6.110637 7.206759 6.012331 21 H 2.188191 4.483112 5.274123 6.304444 5.453515 22 H 2.156785 5.759044 6.282396 7.307434 6.468591 23 O 3.445102 5.722513 4.970776 5.739408 4.647978 24 H 3.818079 5.579405 4.735131 5.475993 4.219159 25 H 3.411150 5.175457 4.359709 5.054618 4.209521 26 O 3.522549 4.313031 3.563893 4.122408 3.860680 27 H 4.171563 5.034580 4.317126 4.740225 4.722009 28 H 2.674747 4.048694 3.611367 4.344460 3.961631 6 7 8 9 10 6 H 0.000000 7 C 3.232335 0.000000 8 H 4.173748 1.099098 0.000000 9 H 2.690440 1.098878 1.783325 0.000000 10 H 2.889930 1.098469 1.788224 1.778796 0.000000 11 O 4.724161 2.402827 2.702434 2.628760 3.359418 12 H 4.376442 2.467385 2.811864 2.263620 3.489273 13 H 2.835724 3.914372 4.473961 4.005711 2.921665 14 O 3.373780 2.429544 3.379217 2.685211 2.711205 15 C 3.277734 3.066272 4.050977 3.457882 2.805760 16 H 3.343113 3.958480 5.003192 4.126142 3.714188 17 H 4.317063 3.633879 4.457817 4.254105 3.340907 18 H 2.668681 2.787676 3.761457 3.175557 2.173560 19 C 5.119792 2.537790 2.759085 3.476252 2.862233 20 H 5.806776 2.814802 2.589210 3.774024 3.279641 21 H 5.037441 2.778727 3.057032 3.805624 2.664563 22 H 5.761817 3.481764 3.781189 4.295961 3.834731 23 O 4.215639 3.413265 3.787720 2.619843 4.321886 24 H 4.148173 3.389466 3.615061 2.472886 4.248545 25 H 3.488694 3.394994 4.022964 2.528004 4.131203 26 O 2.490569 3.620177 4.571069 2.917311 3.961566 27 H 3.222900 4.488839 5.448962 3.850919 4.820407 28 H 2.580522 3.032401 4.036424 2.596247 3.376488 11 12 13 14 15 11 O 0.000000 12 H 0.982467 0.000000 13 H 6.142460 6.100613 0.000000 14 O 2.252840 2.563740 4.850102 0.000000 15 C 3.575467 3.929170 4.217688 1.412399 0.000000 16 H 4.266080 4.492595 4.647611 2.021400 1.098719 17 H 3.944882 4.514246 4.795146 2.088683 1.102081 18 H 4.030799 4.275693 3.123006 2.097478 1.102533 19 C 2.341770 3.205843 5.520356 2.437751 2.921168 20 H 2.566511 3.410590 6.039028 3.373271 3.972330 21 H 3.312461 4.078157 4.936692 2.793964 2.732946 22 H 2.610115 3.557809 6.377888 2.638857 3.124025 23 O 2.739820 1.760240 6.400720 3.674695 4.922319 24 H 3.283786 2.334830 6.149263 4.204280 5.345310 25 H 3.001043 2.122958 5.926843 3.268533 4.387957 26 O 3.654886 3.117013 5.194140 2.706511 3.393243 27 H 4.195468 3.706729 5.946748 3.164996 3.774748 28 H 2.966137 2.656257 4.958036 1.726634 2.520425 16 17 18 19 20 16 H 0.000000 17 H 1.780808 0.000000 18 H 1.783918 1.801612 0.000000 19 C 3.929984 2.681252 3.270209 0.000000 20 H 4.997079 3.757275 4.195668 1.098235 0.000000 21 H 3.795645 2.298345 2.853075 1.098270 1.779569 22 H 3.962992 2.673078 3.770440 1.099827 1.785995 23 O 5.237101 5.746694 5.111420 4.865980 5.082639 24 H 5.728587 6.202410 5.344342 5.226216 5.341179 25 H 4.548327 5.312015 4.571390 4.911516 5.324008 26 O 3.220131 4.431566 3.590220 4.949073 5.662684 27 H 3.352452 4.750145 4.143067 5.515455 6.290073 28 H 2.499896 3.513414 2.872060 4.030677 4.812722 21 22 23 24 25 21 H 0.000000 22 H 1.792077 0.000000 23 O 5.615556 5.264715 0.000000 24 H 5.890958 5.783505 0.963179 0.000000 25 H 5.545346 5.283260 0.984218 1.543582 0.000000 26 O 5.333967 5.239188 2.691840 3.139130 1.736634 27 H 5.925064 5.638116 3.254032 3.829448 2.319238 28 H 4.414234 4.282356 2.834807 3.370323 2.060121 26 27 28 26 O 0.000000 27 H 0.963972 0.000000 28 H 0.985088 1.546754 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0402283 0.7755015 0.5928311 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 652.4194547213 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 652.3993999683 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6419 LenP2D= 16880. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 1.85D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= -0.000026 0.000359 -0.001175 Rot= 1.000000 0.000402 0.000184 -0.000063 Ang= 0.05 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11524800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1955. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1942 1448. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1955. Iteration 1 A^-1*A deviation from orthogonality is 1.41D-15 for 1726 341. Error on total polarization charges = 0.00737 SCF Done: E(RwB97XD) = -576.912092878 A.U. after 9 cycles NFock= 9 Conv=0.69D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6419 LenP2D= 16880. LDataN: DoStor=T MaxTD1= 5 Len= 102 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 29 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=733301564. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 81 vectors produced by pass 0 Test12= 9.41D-15 1.15D-09 XBig12= 8.59D-02 4.72D-02. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.41D-15 1.15D-09 XBig12= 1.07D-02 1.55D-02. 81 vectors produced by pass 2 Test12= 9.41D-15 1.15D-09 XBig12= 3.02D-04 2.31D-03. 81 vectors produced by pass 3 Test12= 9.41D-15 1.15D-09 XBig12= 2.83D-06 1.65D-04. 81 vectors produced by pass 4 Test12= 9.41D-15 1.15D-09 XBig12= 2.02D-08 1.55D-05. 81 vectors produced by pass 5 Test12= 9.41D-15 1.15D-09 XBig12= 9.24D-11 8.14D-07. 48 vectors produced by pass 6 Test12= 9.41D-15 1.15D-09 XBig12= 3.64D-13 4.82D-08. 5 vectors produced by pass 7 Test12= 9.41D-15 1.15D-09 XBig12= 1.34D-15 3.10D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 539 with 87 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6419 LenP2D= 16880. LDataN: DoStor=T MaxTD1= 6 Len= 172 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017994 0.000012085 0.000005436 2 8 0.000033349 -0.000017194 -0.000062116 3 6 -0.000037266 -0.000010342 0.000017979 4 1 -0.000038948 -0.000022602 0.000007187 5 1 -0.000042332 -0.000029690 0.000102739 6 1 0.000034708 -0.000060491 0.000023399 7 6 0.000003106 0.000024497 -0.000001806 8 1 0.000011111 0.000008388 -0.000014621 9 1 -0.000013964 0.000016811 -0.000009743 10 1 0.000018003 0.000039690 0.000002837 11 8 0.000002762 -0.000032930 -0.000002131 12 1 -0.000005073 0.000014762 -0.000009535 13 1 -0.000084979 0.000024476 0.000028469 14 8 0.000092368 -0.000031200 0.000009830 15 6 -0.000046837 -0.000023174 -0.000027740 16 1 -0.000012488 -0.000004130 0.000019857 17 1 -0.000044345 0.000065925 0.000029777 18 1 -0.000076172 -0.000070659 0.000055859 19 6 0.000048255 -0.000042271 0.000022291 20 1 0.000014048 -0.000004979 0.000027011 21 1 -0.000012118 0.000072109 -0.000046673 22 1 0.000123013 -0.000004606 -0.000047901 23 8 -0.000179139 -0.000032449 -0.000003255 24 1 0.000016181 0.000037877 -0.000097177 25 1 0.000057957 0.000009307 0.000074200 26 8 -0.000249277 0.000144231 0.000447939 27 1 0.000309831 -0.000158597 -0.000520931 28 1 0.000060253 0.000075155 -0.000031183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000520931 RMS 0.000100403 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 40 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09809 NET REACTION COORDINATE UP TO THIS POINT = 2.49537 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.346144 -0.743512 -0.200200 2 8 0 2.930498 -0.563393 -0.384269 3 6 0 2.825166 0.840714 -0.410575 4 1 0 3.772952 1.335789 -0.131827 5 1 0 2.515749 1.220504 -1.400537 6 1 0 2.054322 1.138159 0.314705 7 6 0 -0.346053 -0.324330 -1.277091 8 1 0 -0.770496 -0.520969 -2.271717 9 1 0 -0.150669 0.753433 -1.189062 10 1 0 0.612504 -0.853400 -1.187636 11 8 0 -2.497181 0.016786 -0.261946 12 1 0 -2.262599 0.960511 -0.402190 13 1 0 3.521955 -0.839552 -1.090777 14 8 0 -0.780612 -0.488538 1.107188 15 6 0 0.275418 -1.306633 1.565302 16 1 0 0.602491 -0.886751 2.526537 17 1 0 -0.057575 -2.342311 1.741289 18 1 0 1.136708 -1.306670 0.877047 19 6 0 -1.757640 -2.204502 -0.322745 20 1 0 -2.315257 -2.338260 -1.259339 21 1 0 -0.891243 -2.879108 -0.339284 22 1 0 -2.411879 -2.475719 0.518589 23 8 0 -1.808284 2.658780 -0.489414 24 1 0 -1.349899 2.913774 -1.297382 25 1 0 -1.107643 2.636585 0.201635 26 8 0 0.023600 2.079984 1.394290 27 1 0 -0.128626 2.372180 2.299970 28 1 0 -0.289561 1.146450 1.369440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.284389 0.000000 3 C 4.466973 1.408298 0.000000 4 H 5.525695 2.092928 1.105033 0.000000 5 H 4.495818 2.094542 1.104538 1.789825 0.000000 6 H 3.920329 2.037531 1.099412 1.786655 1.778131 7 C 1.528263 3.404419 3.487808 4.586265 3.254484 8 H 2.161498 4.154710 4.271628 5.354399 3.819828 9 H 2.155887 3.446058 3.077215 4.105080 2.715265 10 H 2.196225 2.470344 2.893046 3.986942 2.822897 11 O 1.380853 5.459971 5.387794 6.408687 5.279659 12 H 1.945350 5.412104 5.089182 6.053247 4.888446 13 H 4.949822 0.961893 1.942030 2.390542 2.313489 14 O 1.447101 4.000299 4.131846 5.059473 4.480570 15 C 2.462431 3.376786 3.875100 4.700572 4.494631 16 H 3.354518 3.741253 4.068298 4.696637 4.850051 17 H 2.825942 4.075675 4.803369 5.631156 5.402473 18 H 2.764446 2.315396 3.019952 3.866547 3.670933 19 C 1.522774 4.967461 5.503014 6.569441 5.581591 20 H 2.145735 5.606590 6.103296 7.199736 6.001946 21 H 2.187933 4.468811 5.258693 6.289921 5.435133 22 H 2.157080 5.745706 6.268071 7.294022 6.451870 23 O 3.445694 5.731450 4.977996 5.747031 4.647155 24 H 3.818319 5.589836 4.745015 5.485632 4.221498 25 H 3.412244 5.185530 4.366570 5.061963 4.207280 26 O 3.520046 4.312862 3.555573 4.115884 3.841949 27 H 4.176210 5.018064 4.291542 4.712754 4.691783 28 H 2.674340 4.045719 3.600479 4.335166 3.943098 6 7 8 9 10 6 H 0.000000 7 C 3.230246 0.000000 8 H 4.173952 1.099136 0.000000 9 H 2.696537 1.098862 1.783375 0.000000 10 H 2.881350 1.098521 1.788416 1.778861 0.000000 11 O 4.722942 2.402963 2.703664 2.628367 3.359207 12 H 4.379646 2.467675 2.813590 2.263250 3.489043 13 H 2.835607 3.906616 4.463323 4.004426 2.911096 14 O 3.363187 2.429113 3.379076 2.685533 2.709265 15 C 3.271926 3.070886 4.053877 3.465825 2.810287 16 H 3.331707 3.960257 5.004211 4.130754 3.714336 17 H 4.313806 3.642263 4.464275 4.263713 3.353276 18 H 2.671223 2.793542 3.764235 3.189070 2.177879 19 C 5.109871 2.537400 2.758121 3.475952 2.862009 20 H 5.801407 2.816734 2.591089 3.774778 3.283555 21 H 5.024191 2.775537 3.051180 3.803410 2.661663 22 H 5.748794 3.481462 3.781665 4.296111 3.832756 23 O 4.228312 3.414309 3.790041 2.620601 4.322400 24 H 4.164175 3.390197 3.616973 2.473249 4.249079 25 H 3.500869 3.396125 4.025081 2.529051 4.131461 26 O 2.485230 3.612983 4.564553 2.909264 3.951948 27 H 3.198335 4.484841 5.448176 3.846319 4.808018 28 H 2.570276 3.028285 4.033560 2.592236 3.369237 11 12 13 14 15 11 O 0.000000 12 H 0.982504 0.000000 13 H 6.135982 6.097167 0.000000 14 O 2.253107 2.564030 4.844208 0.000000 15 C 3.574575 3.930967 4.220535 1.412214 0.000000 16 H 4.266144 4.494281 4.648705 2.021410 1.098750 17 H 3.940808 4.512789 4.805405 2.088382 1.102036 18 H 4.031624 4.281571 3.127288 2.097242 1.102504 19 C 2.341953 3.206027 5.507004 2.437997 2.916199 20 H 2.564008 3.408720 6.028896 3.372989 3.969187 21 H 3.312284 4.077653 4.919436 2.796310 2.731524 22 H 2.613254 3.560590 6.362192 2.637493 3.111902 23 O 2.739790 1.760150 6.404016 3.675712 4.928304 24 H 3.283431 2.334443 6.153463 4.204970 5.352425 25 H 3.001511 2.123146 5.931865 3.270071 4.395613 26 O 3.654346 3.115648 5.190158 2.706749 3.400270 27 H 4.209672 3.721332 5.927826 3.167257 3.773149 28 H 2.968358 2.658218 4.952224 1.727163 2.524912 16 17 18 19 20 16 H 0.000000 17 H 1.780718 0.000000 18 H 1.783968 1.801605 0.000000 19 C 3.927480 2.677582 3.259273 0.000000 20 H 4.995297 3.755118 4.188602 1.098196 0.000000 21 H 3.796533 2.304764 2.839826 1.098185 1.779560 22 H 3.955136 2.656226 3.753351 1.099741 1.785849 23 O 5.242002 5.749080 5.124938 4.866401 5.081360 24 H 5.733949 6.207257 5.359431 5.226177 5.340153 25 H 4.554516 5.316256 4.587215 4.912596 5.323707 26 O 3.227788 4.436630 3.602218 4.947510 5.659760 27 H 3.347610 4.748009 4.142428 5.520719 6.295894 28 H 2.503705 3.516183 2.880016 4.030835 4.812185 21 22 23 24 25 21 H 0.000000 22 H 1.791927 0.000000 23 O 5.615310 5.267208 0.000000 24 H 5.889465 5.785516 0.963302 0.000000 25 H 5.546376 5.285560 0.984347 1.543559 0.000000 26 O 5.332430 5.239546 2.690566 3.134773 1.735494 27 H 5.926489 5.647007 3.268646 3.837417 2.330534 28 H 4.414394 4.283491 2.837076 3.370414 2.062408 26 27 28 26 O 0.000000 27 H 0.963746 0.000000 28 H 0.984974 1.547320 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0403456 0.7766326 0.5930260 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 652.5469357771 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 652.5268544493 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6420 LenP2D= 16884. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 1.85D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= -0.000691 0.000128 -0.001251 Rot= 1.000000 0.000324 0.000175 -0.000072 Ang= 0.04 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11489547. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1928. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1640 889. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1928. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1722 342. Error on total polarization charges = 0.00737 SCF Done: E(RwB97XD) = -576.912118475 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6420 LenP2D= 16884. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007666 0.000006191 -0.000002391 2 8 0.000007816 -0.000022532 -0.000025052 3 6 -0.000013343 -0.000022358 0.000020618 4 1 -0.000009983 -0.000025030 0.000017673 5 1 -0.000025362 -0.000010691 0.000046890 6 1 0.000000694 -0.000035006 0.000033806 7 6 0.000007282 0.000019939 -0.000004122 8 1 0.000015282 0.000008632 -0.000001607 9 1 -0.000013212 0.000016345 -0.000007622 10 1 0.000006736 0.000037230 0.000004766 11 8 0.000001501 -0.000007740 -0.000006215 12 1 -0.000015307 -0.000009834 0.000002144 13 1 -0.000050279 0.000001961 0.000004758 14 8 0.000019837 -0.000002709 -0.000002847 15 6 -0.000010558 -0.000012298 0.000003365 16 1 -0.000000333 0.000005396 -0.000004273 17 1 -0.000031007 0.000035086 0.000030902 18 1 -0.000035731 -0.000041472 0.000025063 19 6 0.000027481 -0.000008283 -0.000003831 20 1 0.000022311 -0.000002383 0.000004292 21 1 0.000026987 0.000022788 -0.000024747 22 1 0.000052947 -0.000013693 -0.000014970 23 8 -0.000031445 0.000000140 0.000011810 24 1 -0.000053539 0.000007678 0.000000396 25 1 -0.000028433 0.000010730 -0.000010595 26 8 -0.000068546 0.000118272 0.000319808 27 1 0.000162046 -0.000102881 -0.000387585 28 1 0.000028493 0.000026522 -0.000030435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000387585 RMS 0.000063993 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 40 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09830 NET REACTION COORDINATE UP TO THIS POINT = 2.59367 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.344155 -0.742108 -0.201511 2 8 0 2.927360 -0.569891 -0.384580 3 6 0 2.823245 0.834487 -0.404212 4 1 0 3.772263 1.327376 -0.125820 5 1 0 2.511453 1.218925 -1.391627 6 1 0 2.054316 1.129717 0.323964 7 6 0 -0.345151 -0.319019 -1.277893 8 1 0 -0.767452 -0.518621 -2.272862 9 1 0 -0.154933 0.759750 -1.190725 10 1 0 0.615739 -0.843630 -1.186531 11 8 0 -2.498065 0.013853 -0.263250 12 1 0 -2.266950 0.958774 -0.401261 13 1 0 3.514303 -0.843517 -1.095844 14 8 0 -0.779292 -0.485255 1.105848 15 6 0 0.272316 -1.306716 1.568001 16 1 0 0.603182 -0.882637 2.526135 17 1 0 -0.066853 -2.339212 1.751078 18 1 0 1.132793 -1.316342 0.878695 19 6 0 -1.749894 -2.204636 -0.325031 20 1 0 -2.308825 -2.339183 -1.260699 21 1 0 -0.880621 -2.875477 -0.344411 22 1 0 -2.401334 -2.480073 0.517106 23 8 0 -1.818926 2.658872 -0.486380 24 1 0 -1.366250 2.916494 -1.296777 25 1 0 -1.114164 2.638858 0.200483 26 8 0 0.028553 2.083889 1.383581 27 1 0 -0.108675 2.375238 2.291703 28 1 0 -0.283982 1.150084 1.362821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.278903 0.000000 3 C 4.460266 1.408369 0.000000 4 H 5.519622 2.092951 1.105023 0.000000 5 H 4.486395 2.094513 1.104534 1.789879 0.000000 6 H 3.915285 2.037869 1.099388 1.786817 1.777691 7 C 1.528271 3.401510 3.483193 4.581592 3.246290 8 H 2.161720 4.149683 4.268004 5.350374 3.814035 9 H 2.156009 3.452296 3.081190 4.108416 2.713083 10 H 2.195850 2.462042 2.881178 3.975176 2.808903 11 O 1.380868 5.458087 5.386062 6.407905 5.274534 12 H 1.945366 5.414605 5.091714 6.056717 4.886885 13 H 4.941127 0.961910 1.942064 2.391708 2.312328 14 O 1.447146 3.995973 4.123139 5.051662 4.468849 15 C 2.462303 3.377090 3.870610 4.696499 4.489098 16 H 3.354389 3.737897 4.057602 4.686161 4.838070 17 H 2.827516 4.081279 4.803156 5.630757 5.402277 18 H 2.762583 2.318086 3.021514 3.868475 3.671872 19 C 1.522784 4.955062 5.491461 6.558126 5.569334 20 H 2.145488 5.596035 6.094579 7.191052 5.992692 21 H 2.187818 4.451748 5.242713 6.273841 5.419129 22 H 2.157443 5.732085 6.255507 7.281711 6.439047 23 O 3.445754 5.741298 4.988476 5.758843 4.652430 24 H 3.819092 5.605539 4.762698 5.504611 4.234066 25 H 3.412539 5.193484 4.373168 5.069874 4.206676 26 O 3.518963 4.309527 3.545069 4.106819 3.822922 27 H 4.178560 5.005375 4.270601 4.690854 4.665732 28 H 2.674228 4.040351 3.588436 4.324419 3.925071 6 7 8 9 10 6 H 0.000000 7 C 3.228347 0.000000 8 H 4.174075 1.099155 0.000000 9 H 2.704060 1.098875 1.783377 0.000000 10 H 2.871446 1.098578 1.788564 1.778984 0.000000 11 O 4.723786 2.403195 2.705013 2.628087 3.359092 12 H 4.385033 2.468715 2.816751 2.263511 3.489299 13 H 2.835678 3.899183 4.452455 4.005342 2.899983 14 O 3.353925 2.428648 3.378896 2.685910 2.707313 15 C 3.264867 3.075049 4.056408 3.473240 2.814220 16 H 3.317366 3.960761 5.004150 4.133670 3.712892 17 H 4.309232 3.651478 4.471855 4.273820 3.366339 18 H 2.672104 2.798186 3.765581 3.201703 2.180816 19 C 5.100110 2.537085 2.757151 3.475761 2.861946 20 H 5.794948 2.817334 2.591283 3.774591 3.285613 21 H 5.010206 2.773733 3.047376 3.802335 2.660199 22 H 5.737656 3.481388 3.781638 4.296447 3.831846 23 O 4.242284 3.415603 3.793888 2.621381 4.322653 24 H 4.185647 3.392867 3.620956 2.475900 4.251937 25 H 3.511697 3.394998 4.025831 2.527178 4.128449 26 O 2.477286 3.605144 4.558098 2.900700 3.939623 27 H 3.178341 4.478500 5.444600 3.839173 4.794163 28 H 2.558764 3.022479 4.029456 2.586429 3.359106 11 12 13 14 15 11 O 0.000000 12 H 0.982515 0.000000 13 H 6.129997 6.095374 0.000000 14 O 2.253380 2.563147 4.838466 0.000000 15 C 3.573849 3.931706 4.221505 1.412184 0.000000 16 H 4.266392 4.494229 4.647030 2.021475 1.098788 17 H 3.937668 4.511065 4.813184 2.088313 1.102090 18 H 4.031946 4.286338 3.129530 2.097230 1.102568 19 C 2.342065 3.206293 5.491682 2.438392 2.911901 20 H 2.562712 3.408358 6.014401 3.372991 3.966084 21 H 3.312241 4.077575 4.899885 2.797620 2.729028 22 H 2.614953 3.561898 6.346234 2.637600 3.103152 23 O 2.739917 1.760201 6.409486 3.674448 4.931497 24 H 3.282455 2.333641 6.164240 4.205832 5.359791 25 H 3.003478 2.124545 5.935495 3.269848 4.399998 26 O 3.657992 3.117832 5.183406 2.707443 3.404355 27 H 4.220558 3.730493 5.912853 3.168343 3.771695 28 H 2.972759 2.660968 4.944335 1.727919 2.527337 16 17 18 19 20 16 H 0.000000 17 H 1.780807 0.000000 18 H 1.783998 1.801795 0.000000 19 C 3.926041 2.675999 3.247754 0.000000 20 H 4.994139 3.754629 4.179467 1.098172 0.000000 21 H 3.796461 2.311032 2.825018 1.098198 1.779596 22 H 3.951597 2.644302 3.738324 1.099742 1.785777 23 O 5.242532 5.749507 5.135991 4.866673 5.081351 24 H 5.738181 6.212914 5.375388 5.226610 5.339653 25 H 4.556189 5.318119 4.599173 4.913222 5.323829 26 O 3.230465 4.439367 3.610516 4.947087 5.658543 27 H 3.342970 4.745531 4.143139 5.524142 6.299681 28 H 2.504459 3.517539 2.885288 4.031364 4.812259 21 22 23 24 25 21 H 0.000000 22 H 1.791960 0.000000 23 O 5.615122 5.268296 0.000000 24 H 5.889802 5.786580 0.963343 0.000000 25 H 5.546110 5.287769 0.984312 1.543508 0.000000 26 O 5.329902 5.242602 2.690824 3.134171 1.735947 27 H 5.925791 5.655044 3.274622 3.840787 2.335317 28 H 4.413135 4.286777 2.837612 3.371198 2.063172 26 27 28 26 O 0.000000 27 H 0.963536 0.000000 28 H 0.984936 1.547435 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0410373 0.7775815 0.5931327 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 652.6765579461 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 652.6564492328 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6420 LenP2D= 16887. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 1.85D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= -0.000644 -0.000361 -0.000984 Rot= 1.000000 0.000209 0.000068 0.000013 Ang= 0.03 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11489547. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1927. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1936 116. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1927. Iteration 1 A^-1*A deviation from orthogonality is 1.48D-15 for 1600 1001. Error on total polarization charges = 0.00737 SCF Done: E(RwB97XD) = -576.912136174 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6420 LenP2D= 16887. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000593 0.000003800 -0.000001966 2 8 0.000018169 -0.000018142 -0.000036132 3 6 -0.000001718 -0.000029741 0.000009170 4 1 0.000001892 -0.000030138 0.000017060 5 1 0.000001749 -0.000011366 0.000040430 6 1 0.000000324 -0.000029120 0.000025020 7 6 0.000007749 0.000019921 -0.000003731 8 1 0.000012213 0.000010432 0.000002433 9 1 -0.000016052 0.000001940 -0.000008233 10 1 -0.000012585 0.000034598 -0.000000426 11 8 0.000010629 -0.000003072 -0.000007150 12 1 -0.000016940 -0.000019260 0.000005213 13 1 -0.000052903 0.000006623 0.000026441 14 8 0.000019912 -0.000009721 -0.000006225 15 6 0.000005956 -0.000017961 0.000000454 16 1 0.000001367 -0.000000263 -0.000023449 17 1 -0.000005153 0.000065994 0.000019865 18 1 -0.000052785 -0.000023271 0.000039944 19 6 0.000026137 -0.000000882 0.000001913 20 1 0.000021323 -0.000005440 -0.000006737 21 1 0.000016483 0.000021073 -0.000010490 22 1 0.000036315 -0.000007236 -0.000017319 23 8 0.000003844 0.000004681 0.000003733 24 1 -0.000064257 -0.000001245 0.000031930 25 1 -0.000035421 0.000006481 -0.000016443 26 8 -0.000024921 0.000061819 0.000133473 27 1 0.000087433 -0.000049750 -0.000201477 28 1 0.000011833 0.000019248 -0.000017299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201477 RMS 0.000036125 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 40 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09938 NET REACTION COORDINATE UP TO THIS POINT = 2.69306 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.342851 -0.740726 -0.202932 2 8 0 2.924109 -0.577792 -0.385153 3 6 0 2.823922 0.827021 -0.397649 4 1 0 3.774422 1.315792 -0.117061 5 1 0 2.512948 1.217179 -1.383057 6 1 0 2.055719 1.121022 0.331772 7 6 0 -0.345235 -0.313460 -1.278982 8 1 0 -0.765843 -0.515508 -2.274179 9 1 0 -0.159967 0.766219 -1.192355 10 1 0 0.617851 -0.833862 -1.186401 11 8 0 -2.499841 0.010528 -0.264571 12 1 0 -2.272458 0.956750 -0.399958 13 1 0 3.508035 -0.849596 -1.099531 14 8 0 -0.778661 -0.481786 1.104356 15 6 0 0.269997 -1.305008 1.569935 16 1 0 0.604643 -0.876303 2.524719 17 1 0 -0.073628 -2.334690 1.760302 18 1 0 1.129176 -1.322981 0.879207 19 6 0 -1.742461 -2.204860 -0.327264 20 1 0 -2.301017 -2.340989 -1.262913 21 1 0 -0.870266 -2.871866 -0.347440 22 1 0 -2.392543 -2.483913 0.514710 23 8 0 -1.830989 2.658642 -0.482244 24 1 0 -1.384750 2.919466 -1.295228 25 1 0 -1.121622 2.640698 0.199896 26 8 0 0.032732 2.087659 1.372958 27 1 0 -0.091697 2.378605 2.283009 28 1 0 -0.279724 1.153760 1.356057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.273956 0.000000 3 C 4.456202 1.408437 0.000000 4 H 5.515716 2.092980 1.105024 0.000000 5 H 4.482552 2.094465 1.104516 1.789912 0.000000 6 H 3.911814 2.038150 1.099376 1.786988 1.777342 7 C 1.528293 3.399620 3.481522 4.579966 3.243901 8 H 2.161880 4.145847 4.267336 5.349843 3.814023 9 H 2.156167 3.459692 3.088503 4.115545 2.717390 10 H 2.195504 2.454872 2.871831 3.965910 2.799435 11 O 1.380873 5.457096 5.387655 6.410293 5.275896 12 H 1.945358 5.418427 5.098031 6.064132 4.892282 13 H 4.934251 0.961863 1.942085 2.392721 2.311308 14 O 1.447191 3.992288 4.116746 5.045167 4.461882 15 C 2.462264 3.375726 3.865161 4.689941 4.484687 16 H 3.354280 3.733147 4.045584 4.672449 4.826490 17 H 2.829475 4.083638 4.800934 5.626544 5.402486 18 H 2.760609 2.318555 3.020767 3.866911 3.672203 19 C 1.522771 4.942427 5.481707 6.547914 5.561794 20 H 2.145340 5.584019 6.086868 7.183034 5.987425 21 H 2.187687 4.434127 5.227935 6.258009 5.407303 22 H 2.157676 5.719252 6.245494 7.271063 6.431442 23 O 3.445577 5.752816 5.003018 5.775572 4.664662 24 H 3.819931 5.623639 4.785069 5.529639 4.254121 25 H 3.412513 5.202778 4.383354 5.082035 4.212154 26 O 3.517872 4.307627 3.537654 4.100753 3.808520 27 H 4.180373 4.995445 4.253725 4.672985 4.644688 28 H 2.673904 4.036661 3.579785 4.316530 3.912261 6 7 8 9 10 6 H 0.000000 7 C 3.227514 0.000000 8 H 4.174976 1.099159 0.000000 9 H 2.712585 1.098878 1.783326 0.000000 10 H 2.862497 1.098601 1.788636 1.779128 0.000000 11 O 4.726727 2.403399 2.705918 2.628091 3.358984 12 H 4.392668 2.469880 2.819599 2.264247 3.489795 13 H 2.835698 3.894526 4.444935 4.009203 2.891532 14 O 3.346579 2.428270 3.378728 2.686109 2.705877 15 C 3.256912 3.078637 4.058754 3.479238 2.817866 16 H 3.302112 3.960708 5.003782 4.135112 3.711386 17 H 4.303111 3.660108 4.479467 4.282671 3.378415 18 H 2.670453 2.801929 3.766558 3.212167 2.183444 19 C 5.091364 2.536810 2.756478 3.475626 2.861612 20 H 5.788755 2.817129 2.590714 3.774097 3.285890 21 H 4.996586 2.772882 3.045596 3.801850 2.659287 22 H 5.728530 3.481332 3.781359 4.296723 3.831308 23 O 4.258333 3.416964 3.797472 2.622563 4.323221 24 H 4.209318 3.395978 3.624974 2.479345 4.255552 25 H 3.524528 3.393657 4.026073 2.525236 4.125549 26 O 2.472029 3.597362 4.551462 2.892088 3.927845 27 H 3.162315 4.472055 5.440435 3.831789 4.781236 28 H 2.550397 3.016696 4.025094 2.580491 3.349683 11 12 13 14 15 11 O 0.000000 12 H 0.982532 0.000000 13 H 6.126300 6.096424 0.000000 14 O 2.253618 2.561988 4.834062 0.000000 15 C 3.573240 3.931934 4.221177 1.412140 0.000000 16 H 4.266665 4.493499 4.643875 2.021535 1.098813 17 H 3.935310 4.509452 4.817931 2.088202 1.102072 18 H 4.031903 4.290054 3.130250 2.097175 1.102551 19 C 2.342114 3.206549 5.477303 2.438735 2.908450 20 H 2.562392 3.408899 5.999669 3.373153 3.963381 21 H 3.312187 4.077647 4.881058 2.797960 2.726089 22 H 2.615536 3.562191 6.331949 2.638335 3.097165 23 O 2.739936 1.760142 6.418251 3.672463 4.933163 24 H 3.281403 2.332764 6.179277 4.206408 5.365960 25 H 3.005497 2.126013 5.941749 3.268880 4.402522 26 O 3.661953 3.120271 5.178648 2.707869 3.406653 27 H 4.230498 3.738409 5.900926 3.169066 3.769391 28 H 2.976967 2.663342 4.938670 1.728382 2.528533 16 17 18 19 20 16 H 0.000000 17 H 1.780809 0.000000 18 H 1.783919 1.801839 0.000000 19 C 3.925273 2.675778 3.237219 0.000000 20 H 4.993428 3.755146 4.170281 1.098159 0.000000 21 H 3.795645 2.316411 2.810956 1.098194 1.779599 22 H 3.950655 2.636500 3.726007 1.099726 1.785706 23 O 5.241180 5.748973 5.144847 4.866775 5.081995 24 H 5.740866 6.217834 5.389467 5.227201 5.339754 25 H 4.555665 5.318613 4.608504 4.913529 5.324283 26 O 3.230899 4.440554 3.616414 4.946492 5.657484 27 H 3.337326 4.742226 4.142818 5.526907 6.303112 28 H 2.503804 3.517837 2.889054 4.031563 4.812265 21 22 23 24 25 21 H 0.000000 22 H 1.791965 0.000000 23 O 5.614951 5.268314 0.000000 24 H 5.890885 5.786885 0.963381 0.000000 25 H 5.545369 5.289233 0.984297 1.543485 0.000000 26 O 5.326543 5.245744 2.690958 3.133748 1.736219 27 H 5.923924 5.662584 3.278747 3.842954 2.338546 28 H 4.410930 4.290051 2.837330 3.371663 2.063124 26 27 28 26 O 0.000000 27 H 0.963497 0.000000 28 H 0.984927 1.547527 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0420947 0.7780230 0.5929862 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 652.7694604431 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 652.7493320782 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6421 LenP2D= 16891. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 1.85D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= -0.001089 -0.000612 -0.000977 Rot= 1.000000 0.000207 0.000056 0.000036 Ang= 0.02 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11583675. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1952. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1959 1481. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1952. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1930 92. Error on total polarization charges = 0.00736 SCF Done: E(RwB97XD) = -576.912149834 A.U. after 8 cycles NFock= 8 Conv=0.99D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6421 LenP2D= 16891. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005016 0.000003039 -0.000003684 2 8 -0.000003770 0.000009248 0.000001342 3 6 0.000014972 -0.000041538 -0.000000785 4 1 0.000002627 -0.000037438 0.000018112 5 1 0.000019160 -0.000008473 0.000031248 6 1 -0.000000744 -0.000026820 0.000020431 7 6 0.000000650 0.000019199 -0.000000711 8 1 0.000006055 0.000008690 -0.000001009 9 1 -0.000014955 0.000002419 0.000000401 10 1 -0.000014369 0.000025961 -0.000002672 11 8 0.000016357 0.000002798 -0.000006821 12 1 -0.000015251 -0.000028070 0.000004120 13 1 -0.000017057 -0.000005524 -0.000002130 14 8 -0.000001272 0.000003066 -0.000009803 15 6 0.000013547 -0.000011020 0.000011286 16 1 -0.000000514 -0.000000939 -0.000030227 17 1 0.000000521 0.000050972 0.000017037 18 1 -0.000035458 -0.000013073 0.000028276 19 6 0.000022687 0.000007707 -0.000000510 20 1 0.000017270 -0.000004025 -0.000009878 21 1 0.000014509 0.000014969 -0.000005733 22 1 0.000022741 -0.000006187 -0.000008031 23 8 0.000036582 0.000013158 -0.000008015 24 1 -0.000072561 -0.000011588 0.000061496 25 1 -0.000049062 0.000006206 -0.000032698 26 8 -0.000023370 0.000049573 0.000113880 27 1 0.000055563 -0.000040153 -0.000169201 28 1 0.000010159 0.000017842 -0.000015719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169201 RMS 0.000031350 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 40 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09960 NET REACTION COORDINATE UP TO THIS POINT = 2.79266 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.342156 -0.739255 -0.204269 2 8 0 2.921712 -0.586929 -0.386084 3 6 0 2.827319 0.818387 -0.391091 4 1 0 3.779195 1.301677 -0.105631 5 1 0 2.520236 1.215168 -1.375080 6 1 0 2.058430 1.111724 0.337877 7 6 0 -0.346073 -0.307710 -1.280069 8 1 0 -0.765494 -0.511312 -2.275449 9 1 0 -0.165121 0.772700 -1.193307 10 1 0 0.618899 -0.824556 -1.187051 11 8 0 -2.502211 0.007273 -0.265694 12 1 0 -2.278592 0.954743 -0.398661 13 1 0 3.504227 -0.857326 -1.102113 14 8 0 -0.778574 -0.478231 1.102906 15 6 0 0.268211 -1.302233 1.571252 16 1 0 0.606464 -0.868956 2.522712 17 1 0 -0.078621 -2.329509 1.768588 18 1 0 1.125885 -1.327365 0.878902 19 6 0 -1.735683 -2.204954 -0.329308 20 1 0 -2.293432 -2.342862 -1.265182 21 1 0 -0.860639 -2.868236 -0.349672 22 1 0 -2.384824 -2.487309 0.512302 23 8 0 -1.843852 2.658411 -0.478179 24 1 0 -1.403970 2.922381 -1.293618 25 1 0 -1.129994 2.642433 0.199268 26 8 0 0.035278 2.091682 1.363041 27 1 0 -0.079801 2.382547 2.274198 28 1 0 -0.276818 1.157616 1.349412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.270460 0.000000 3 C 4.454848 1.408491 0.000000 4 H 5.513925 2.093027 1.105045 0.000000 5 H 4.484266 2.094481 1.104523 1.789961 0.000000 6 H 3.909480 2.038332 1.099378 1.787124 1.777129 7 C 1.528319 3.399351 3.482641 4.581185 3.247139 8 H 2.162010 4.143779 4.269334 5.352498 3.819348 9 H 2.156296 3.468246 3.098440 4.125588 2.727629 10 H 2.195193 2.449686 2.865298 3.959521 2.794801 11 O 1.380871 5.457702 5.392357 6.415384 5.283439 12 H 1.945335 5.424028 5.107737 6.074785 4.904077 13 H 4.930263 0.961839 1.942104 2.393716 2.310407 14 O 1.447227 3.990115 4.112871 5.040028 4.459839 15 C 2.462255 3.374002 3.859644 4.681804 4.482164 16 H 3.354157 3.728405 4.033555 4.656828 4.816522 17 H 2.831536 4.084262 4.797703 5.619694 5.403837 18 H 2.758689 2.318066 3.018610 3.862799 3.672754 19 C 1.522752 4.930777 5.474066 6.539142 5.559112 20 H 2.145232 5.572597 6.081087 7.176630 5.986907 21 H 2.187593 4.417223 5.214780 6.243059 5.399627 22 H 2.157852 5.707702 6.237803 7.261776 6.428854 23 O 3.445411 5.766395 5.021266 5.796393 4.683231 24 H 3.820743 5.643616 4.810941 5.559064 4.280258 25 H 3.412282 5.214186 4.397272 5.098110 4.223724 26 O 3.516814 4.308816 3.534650 4.098539 3.800079 27 H 4.181146 4.990387 4.242842 4.660870 4.630356 28 H 2.673385 4.035589 3.574925 4.311513 3.905084 6 7 8 9 10 6 H 0.000000 7 C 3.227100 0.000000 8 H 4.175915 1.099159 0.000000 9 H 2.720963 1.098889 1.783302 0.000000 10 H 2.854267 1.098613 1.788652 1.779312 0.000000 11 O 4.731126 2.403561 2.706332 2.628371 3.358893 12 H 4.401919 2.470891 2.821545 2.265251 3.490404 13 H 2.835676 3.893398 4.441504 4.016144 2.886764 14 O 3.340931 2.427902 3.378543 2.685842 2.704954 15 C 3.248582 3.081631 4.060937 3.483663 2.821240 16 H 3.287066 3.960236 5.003252 4.135114 3.710050 17 H 4.296046 3.667903 4.486856 4.289989 3.389281 18 H 2.666740 2.804909 3.767385 3.220406 2.185867 19 C 5.083384 2.536632 2.756294 3.475570 2.860993 20 H 5.782964 2.816784 2.590331 3.773805 3.285274 21 H 4.983349 2.772491 3.045121 3.801562 2.658357 22 H 5.720662 3.481344 3.781316 4.296957 3.830783 23 O 4.276212 3.418223 3.800023 2.624015 4.324199 24 H 4.234202 3.398944 3.627932 2.483131 4.259447 25 H 3.539538 3.392096 4.025319 2.523123 4.123169 26 O 2.470713 3.590061 4.544823 2.883537 3.917655 27 H 3.152199 4.465556 5.435428 3.823934 4.770108 28 H 2.545327 3.011004 4.020415 2.574112 3.341400 11 12 13 14 15 11 O 0.000000 12 H 0.982540 0.000000 13 H 6.125718 6.100773 0.000000 14 O 2.253821 2.560893 4.831998 0.000000 15 C 3.572732 3.932010 4.220974 1.412121 0.000000 16 H 4.266948 4.492644 4.640745 2.021595 1.098827 17 H 3.933528 4.508121 4.821312 2.088133 1.102058 18 H 4.031680 4.293094 3.130793 2.097182 1.102535 19 C 2.342128 3.206751 5.465344 2.439031 2.905620 20 H 2.562363 3.409587 5.987174 3.373350 3.961096 21 H 3.312154 4.077764 4.864358 2.798007 2.723346 22 H 2.615721 3.562143 6.320135 2.639176 3.092633 23 O 2.739912 1.760059 6.430524 3.670582 4.934337 24 H 3.280338 2.331847 6.197842 4.206972 5.371316 25 H 3.007197 2.127227 5.951295 3.267813 4.404283 26 O 3.665567 3.122533 5.177571 2.708223 3.408265 27 H 4.238047 3.743993 5.894192 3.169267 3.767339 28 H 2.980642 2.665336 4.936219 1.728733 2.529254 16 17 18 19 20 16 H 0.000000 17 H 1.780804 0.000000 18 H 1.783829 1.801852 0.000000 19 C 3.924865 2.676291 3.227772 0.000000 20 H 4.992989 3.756238 4.161738 1.098163 0.000000 21 H 3.794746 2.321379 2.798206 1.098207 1.779627 22 H 3.950775 2.630918 3.715501 1.099734 1.785683 23 O 5.239439 5.748335 5.152419 4.866846 5.082739 24 H 5.742862 6.222219 5.401884 5.227762 5.339920 25 H 4.554507 5.318681 4.616296 4.913595 5.324601 26 O 3.230552 4.441213 3.621284 4.945850 5.656467 27 H 3.332415 4.739105 4.142942 5.528594 6.305304 28 H 2.502761 3.517817 2.892073 4.031534 4.812087 21 22 23 24 25 21 H 0.000000 22 H 1.791995 0.000000 23 O 5.614895 5.268030 0.000000 24 H 5.892155 5.786897 0.963389 0.000000 25 H 5.544489 5.290259 0.984267 1.543419 0.000000 26 O 5.323235 5.248600 2.691171 3.133581 1.736535 27 H 5.921580 5.668589 3.280786 3.843717 2.340039 28 H 4.408539 4.293009 2.836912 3.372014 2.062868 26 27 28 26 O 0.000000 27 H 0.963355 0.000000 28 H 0.984920 1.547417 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0432741 0.7778174 0.5925052 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 652.7918950175 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 652.7717560523 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6421 LenP2D= 16892. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 1.85D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= -0.001370 -0.000737 -0.000911 Rot= 1.000000 0.000225 0.000083 0.000076 Ang= 0.03 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11630883. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1945. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 1948 116. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1945. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1934 92. Error on total polarization charges = 0.00736 SCF Done: E(RwB97XD) = -576.912161245 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6421 LenP2D= 16892. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006635 0.000004402 -0.000004725 2 8 -0.000016714 0.000039454 0.000013688 3 6 0.000029140 -0.000043415 -0.000008811 4 1 -0.000010292 -0.000049740 0.000015506 5 1 0.000029193 -0.000017067 0.000039978 6 1 0.000005733 -0.000023966 0.000011213 7 6 -0.000005398 0.000015586 0.000004526 8 1 0.000000430 0.000007456 -0.000005953 9 1 -0.000012400 0.000006992 0.000004526 10 1 -0.000006054 0.000018485 -0.000001541 11 8 0.000017987 0.000004192 -0.000005632 12 1 -0.000013292 -0.000028479 0.000002860 13 1 0.000004127 -0.000014383 -0.000014212 14 8 -0.000008824 0.000010003 -0.000009671 15 6 0.000014611 -0.000005730 0.000016207 16 1 -0.000002662 -0.000000809 -0.000030006 17 1 0.000002804 0.000037230 0.000013926 18 1 -0.000023191 -0.000007541 0.000017752 19 6 0.000018157 0.000003720 -0.000001123 20 1 0.000016794 -0.000002889 -0.000003737 21 1 0.000004193 0.000017654 -0.000003582 22 1 0.000021352 -0.000002307 -0.000011938 23 8 0.000043198 0.000014244 -0.000011984 24 1 -0.000069179 -0.000013483 0.000063805 25 1 -0.000048942 0.000005477 -0.000035819 26 8 -0.000018934 0.000003855 -0.000012266 27 1 0.000027602 0.000006657 -0.000027115 28 1 0.000007197 0.000014398 -0.000015872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069179 RMS 0.000021077 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 40 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09971 NET REACTION COORDINATE UP TO THIS POINT = 2.89237 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.341871 -0.737696 -0.205518 2 8 0 2.919881 -0.596772 -0.387066 3 6 0 2.832568 0.809027 -0.384874 4 1 0 3.785692 1.285961 -0.092878 5 1 0 2.531471 1.212615 -1.367960 6 1 0 2.062016 1.102369 0.342338 7 6 0 -0.347111 -0.301894 -1.280869 8 1 0 -0.765535 -0.506293 -2.276511 9 1 0 -0.169887 0.779103 -1.193376 10 1 0 0.619468 -0.815763 -1.187798 11 8 0 -2.504809 0.004326 -0.266805 12 1 0 -2.284843 0.952934 -0.397774 13 1 0 3.502686 -0.866311 -1.103159 14 8 0 -0.779102 -0.474890 1.101686 15 6 0 0.266682 -1.298907 1.572191 16 1 0 0.607973 -0.861568 2.520699 17 1 0 -0.082198 -2.324279 1.775553 18 1 0 1.122911 -1.329716 0.878336 19 6 0 -1.729643 -2.204836 -0.331402 20 1 0 -2.286254 -2.344441 -1.267697 21 1 0 -0.851980 -2.864654 -0.351531 22 1 0 -2.378238 -2.490195 0.509616 23 8 0 -1.857195 2.658365 -0.474893 24 1 0 -1.422803 2.925208 -1.292319 25 1 0 -1.139615 2.644412 0.198599 26 8 0 0.035395 2.095863 1.353680 27 1 0 -0.069779 2.386554 2.266309 28 1 0 -0.275879 1.161477 1.343423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.267945 0.000000 3 C 4.455385 1.408509 0.000000 4 H 5.513599 2.093050 1.105067 0.000000 5 H 4.489739 2.094492 1.104537 1.790051 0.000000 6 H 3.907996 2.038392 1.099380 1.787226 1.776980 7 C 1.528349 3.399864 3.485299 4.583957 3.253852 8 H 2.162111 4.142521 4.272552 5.356687 3.827579 9 H 2.156407 3.477044 3.109550 4.136980 2.741486 10 H 2.194953 2.445615 2.860497 3.954879 2.793301 11 O 1.380861 5.459217 5.398988 6.422090 5.294962 12 H 1.945351 5.430549 5.119450 6.087303 4.919916 13 H 4.928695 0.961822 1.942099 2.394376 2.309830 14 O 1.447258 3.989200 4.111260 5.036360 4.461694 15 C 2.462245 3.372113 3.854511 4.673053 4.481238 16 H 3.354026 3.724263 4.022693 4.641181 4.808715 17 H 2.833490 4.083342 4.793841 5.611189 5.405789 18 H 2.756878 2.316798 3.015434 3.856867 3.673327 19 C 1.522732 4.920066 5.468089 6.531575 5.559723 20 H 2.145161 5.561808 6.076683 7.171370 5.989422 21 H 2.187524 4.401305 5.203165 6.229165 5.394904 22 H 2.157945 5.697294 6.231972 7.253715 6.429723 23 O 3.445482 5.781357 5.042027 5.819931 4.706182 24 H 3.821590 5.664162 4.838373 5.590546 4.309870 25 H 3.412165 5.227599 4.414444 5.117519 4.240403 26 O 3.515254 4.312858 3.535915 4.100390 3.797084 27 H 4.181995 4.987855 4.235679 4.652066 4.620881 28 H 2.672529 4.037191 3.574027 4.309850 3.903258 6 7 8 9 10 6 H 0.000000 7 C 3.226553 0.000000 8 H 4.176267 1.099164 0.000000 9 H 2.728426 1.098916 1.783318 0.000000 10 H 2.846312 1.098635 1.788659 1.779525 0.000000 11 O 4.736311 2.403696 2.706423 2.628816 3.358851 12 H 4.411948 2.471691 2.822640 2.266327 3.491053 13 H 2.835611 3.895007 4.441180 4.025334 2.884903 14 O 3.337111 2.427573 3.378370 2.685321 2.704428 15 C 3.240661 3.083946 4.062784 3.486700 2.824079 16 H 3.273614 3.959462 5.002596 4.134153 3.708797 17 H 4.288785 3.674498 4.493467 4.295720 3.398441 18 H 2.661625 2.807053 3.767932 3.226520 2.187809 19 C 5.076240 2.536547 2.756447 3.475591 2.860290 20 H 5.777557 2.816460 2.590189 3.773733 3.284275 21 H 4.970925 2.772418 3.045469 3.801436 2.657527 22 H 5.714049 3.481375 3.781425 4.297127 3.830297 23 O 4.295254 3.419515 3.801659 2.625805 4.325697 24 H 4.258968 3.401680 3.629853 2.487037 4.263409 25 H 3.556544 3.390812 4.024059 2.521378 4.121806 26 O 2.473265 3.582791 4.537730 2.874629 3.908685 27 H 3.145687 4.459499 5.430456 3.816194 4.760331 28 H 2.543898 3.005567 4.015612 2.567643 3.334397 11 12 13 14 15 11 O 0.000000 12 H 0.982545 0.000000 13 H 6.127601 6.107595 0.000000 14 O 2.253992 2.560141 4.832003 0.000000 15 C 3.572322 3.932154 4.220942 1.412106 0.000000 16 H 4.267243 4.492025 4.638074 2.021657 1.098823 17 H 3.932260 4.507230 4.823282 2.088064 1.102026 18 H 4.031299 4.295549 3.131196 2.097205 1.102503 19 C 2.342104 3.206893 5.455687 2.439258 2.903392 20 H 2.562471 3.410198 5.976936 3.373530 3.959241 21 H 3.312109 4.077893 4.849890 2.797878 2.720969 22 H 2.615623 3.561912 6.310571 2.639931 3.089310 23 O 2.739822 1.759921 6.445648 3.669492 4.935728 24 H 3.279324 2.330919 6.218668 4.207882 5.376143 25 H 3.008390 2.127981 5.964119 3.267351 4.406154 26 O 3.667851 3.123681 5.180023 2.708445 3.409648 27 H 4.245120 3.749549 5.890411 3.169755 3.765319 28 H 2.983280 2.666682 4.937128 1.728978 2.529861 16 17 18 19 20 16 H 0.000000 17 H 1.780759 0.000000 18 H 1.783727 1.801789 0.000000 19 C 3.924703 2.677237 3.219684 0.000000 20 H 4.992736 3.757611 4.154219 1.098160 0.000000 21 H 3.793879 2.325738 2.787257 1.098207 1.779642 22 H 3.951499 2.627152 3.706847 1.099734 1.785650 23 O 5.238373 5.748205 5.159171 4.866988 5.083374 24 H 5.744809 6.226248 5.412649 5.228275 5.339977 25 H 4.553912 5.319099 4.623285 4.913679 5.324797 26 O 3.230507 4.441786 3.625360 4.944782 5.654907 27 H 3.327816 4.736343 4.142419 5.530290 6.307478 28 H 2.501976 3.517776 2.894643 4.031194 4.811550 21 22 23 24 25 21 H 0.000000 22 H 1.791998 0.000000 23 O 5.615105 5.267676 0.000000 24 H 5.893506 5.786744 0.963372 0.000000 25 H 5.543932 5.291040 0.984229 1.543333 0.000000 26 O 5.319953 5.250713 2.691094 3.132964 1.736597 27 H 5.919468 5.674296 3.283737 3.845082 2.342321 28 H 4.406188 4.295330 2.836813 3.372434 2.062949 26 27 28 26 O 0.000000 27 H 0.963563 0.000000 28 H 0.984923 1.547582 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0444743 0.7771324 0.5917910 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 652.7598244563 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 652.7396825973 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6421 LenP2D= 16889. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 1.86D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= -0.001757 -0.000779 -0.000904 Rot= 1.000000 0.000249 0.000148 0.000099 Ang= 0.04 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11654523. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 1962. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1967 1509. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 1962. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 1944 314. Error on total polarization charges = 0.00736 SCF Done: E(RwB97XD) = -576.912171112 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6421 LenP2D= 16889. LDataN: DoStor=T MaxTD1= 5 Len= 102 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 29 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=733301557. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 81 vectors produced by pass 0 Test12= 9.41D-15 1.15D-09 XBig12= 8.59D-02 4.76D-02. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.41D-15 1.15D-09 XBig12= 1.08D-02 1.60D-02. 81 vectors produced by pass 2 Test12= 9.41D-15 1.15D-09 XBig12= 3.06D-04 2.29D-03. 81 vectors produced by pass 3 Test12= 9.41D-15 1.15D-09 XBig12= 2.88D-06 1.65D-04. 81 vectors produced by pass 4 Test12= 9.41D-15 1.15D-09 XBig12= 2.06D-08 1.37D-05. 81 vectors produced by pass 5 Test12= 9.41D-15 1.15D-09 XBig12= 9.32D-11 8.32D-07. 50 vectors produced by pass 6 Test12= 9.41D-15 1.15D-09 XBig12= 3.63D-13 4.84D-08. 6 vectors produced by pass 7 Test12= 9.41D-15 1.15D-09 XBig12= 1.34D-15 3.03D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 542 with 87 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6421 LenP2D= 16889. LDataN: DoStor=T MaxTD1= 6 Len= 172 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005524 0.000005232 -0.000003983 2 8 -0.000024461 0.000057192 0.000020031 3 6 0.000047223 -0.000029216 -0.000008725 4 1 -0.000028215 -0.000059609 0.000009753 5 1 0.000018680 -0.000030581 0.000049808 6 1 0.000012392 -0.000019937 0.000006236 7 6 -0.000001524 0.000014202 0.000009251 8 1 -0.000000799 0.000008310 -0.000007093 9 1 -0.000013264 0.000004205 -0.000000229 10 1 -0.000002202 0.000015246 -0.000001194 11 8 0.000016814 0.000004170 -0.000005207 12 1 -0.000014065 -0.000023282 0.000002891 13 1 0.000018491 -0.000024780 -0.000024396 14 8 -0.000015604 0.000016052 -0.000007969 15 6 0.000008524 0.000002804 0.000017243 16 1 -0.000003417 0.000004899 -0.000019654 17 1 -0.000002823 0.000011865 0.000013492 18 1 -0.000004586 -0.000005215 0.000001874 19 6 0.000015559 0.000003270 -0.000001308 20 1 0.000014704 -0.000001932 -0.000002968 21 1 0.000002348 0.000017109 -0.000002904 22 1 0.000018865 -0.000001298 -0.000012097 23 8 0.000026706 0.000008130 -0.000006826 24 1 -0.000056511 -0.000008678 0.000045710 25 1 -0.000038529 0.000005481 -0.000026417 26 8 -0.000036156 0.000063391 0.000210894 27 1 0.000036481 -0.000057095 -0.000238271 28 1 0.000010893 0.000020065 -0.000017942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238271 RMS 0.000041291 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 40 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09983 NET REACTION COORDINATE UP TO THIS POINT = 2.99220 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.341485 -0.735855 -0.206960 2 8 0 2.918895 -0.607464 -0.387419 3 6 0 2.838531 0.798665 -0.378592 4 1 0 3.793263 1.269407 -0.082108 5 1 0 2.541379 1.208403 -1.360279 6 1 0 2.067650 1.092281 0.348137 7 6 0 -0.347932 -0.295984 -1.281803 8 1 0 -0.765148 -0.501516 -2.277738 9 1 0 -0.174708 0.785644 -1.193916 10 1 0 0.620296 -0.806743 -1.188369 11 8 0 -2.507230 0.001697 -0.268283 12 1 0 -2.290883 0.951428 -0.397116 13 1 0 3.501317 -0.876505 -1.104054 14 8 0 -0.779615 -0.471200 1.100284 15 6 0 0.265108 -1.295309 1.573043 16 1 0 0.609191 -0.854046 2.518716 17 1 0 -0.085819 -2.318842 1.782180 18 1 0 1.120059 -1.331687 0.877853 19 6 0 -1.723599 -2.204382 -0.333640 20 1 0 -2.279063 -2.345660 -1.270357 21 1 0 -0.843391 -2.860783 -0.353504 22 1 0 -2.371659 -2.492670 0.506774 23 8 0 -1.870124 2.658367 -0.471606 24 1 0 -1.441526 2.928429 -1.291002 25 1 0 -1.148744 2.646398 0.197795 26 8 0 0.034970 2.100627 1.345624 27 1 0 -0.064687 2.391470 2.258602 28 1 0 -0.275045 1.165829 1.337736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.266133 0.000000 3 C 4.456091 1.408451 0.000000 4 H 5.513828 2.092935 1.104995 0.000000 5 H 4.492985 2.094360 1.104488 1.790155 0.000000 6 H 3.907994 2.038331 1.099364 1.787239 1.776679 7 C 1.528372 3.401338 3.488208 4.586852 3.258444 8 H 2.162222 4.142065 4.275948 5.360604 3.833885 9 H 2.156481 3.487343 3.121623 4.149089 2.753821 10 H 2.194715 2.442292 2.855459 3.949928 2.789431 11 O 1.380835 5.461511 5.405968 6.429461 5.304437 12 H 1.945363 5.438017 5.131722 6.100588 4.934012 13 H 4.927199 0.961855 1.942106 2.394691 2.309539 14 O 1.447283 3.988835 4.109819 5.033784 4.461439 15 C 2.462222 3.370331 3.849171 4.665316 4.478209 16 H 3.353866 3.720371 4.011958 4.627273 4.799338 17 H 2.835352 4.082191 4.789531 5.603425 5.405429 18 H 2.755183 2.315432 3.011678 3.851394 3.671708 19 C 1.522705 4.909765 5.461991 6.524281 5.557978 20 H 2.145073 5.551547 6.072215 7.166156 5.989667 21 H 2.187439 4.385590 5.191218 6.215359 5.387814 22 H 2.158025 5.687138 6.225981 7.246120 6.428201 23 O 3.445322 5.797193 5.063455 5.844217 4.727949 24 H 3.822582 5.686147 4.866957 5.622881 4.338989 25 H 3.411834 5.241734 4.432234 5.137887 4.255870 26 O 3.514367 4.319053 3.539489 4.105376 3.794742 27 H 4.182029 4.989669 4.233260 4.649917 4.613840 28 H 2.672037 4.040047 3.574206 4.310199 3.900428 6 7 8 9 10 6 H 0.000000 7 C 3.227851 0.000000 8 H 4.178535 1.099182 0.000000 9 H 2.738636 1.098931 1.783275 0.000000 10 H 2.839363 1.098667 1.788671 1.779820 0.000000 11 O 4.743299 2.403832 2.706655 2.629074 3.358802 12 H 4.424032 2.472603 2.824120 2.267283 3.491734 13 H 2.835556 3.896834 4.440819 4.035340 2.883099 14 O 3.334234 2.427218 3.378189 2.684944 2.703752 15 C 3.232668 3.086197 4.064486 3.489966 2.826703 16 H 3.259863 3.958720 5.001906 4.133609 3.707404 17 H 4.281316 3.680849 4.499677 4.301497 3.407228 18 H 2.655965 2.809233 3.768414 3.232915 2.189658 19 C 5.070145 2.536426 2.756429 3.475542 2.859685 20 H 5.773463 2.816127 2.589908 3.773489 3.283484 21 H 4.959151 2.772258 3.045479 3.801297 2.656776 22 H 5.708284 3.481366 3.781412 4.297241 3.829837 23 O 4.316326 3.420772 3.803676 2.627406 4.327000 24 H 4.286319 3.404831 3.632583 2.491141 4.267687 25 H 3.575342 3.389413 4.023030 2.519526 4.120089 26 O 2.478615 3.576832 4.532118 2.867475 3.900837 27 H 3.143983 4.453886 5.425716 3.809286 4.751776 28 H 2.544197 3.000699 4.011471 2.562006 3.327744 11 12 13 14 15 11 O 0.000000 12 H 0.982544 0.000000 13 H 6.129632 6.114792 0.000000 14 O 2.254165 2.559298 4.832159 0.000000 15 C 3.571913 3.932231 4.220817 1.412127 0.000000 16 H 4.267522 4.491352 4.635662 2.021708 1.098820 17 H 3.930970 4.506251 4.824752 2.088089 1.102046 18 H 4.030976 4.297986 3.131379 2.097302 1.102522 19 C 2.342036 3.207019 5.445782 2.439500 2.901172 20 H 2.562478 3.410788 5.966479 3.373705 3.957393 21 H 3.312010 4.078000 4.834995 2.797798 2.718650 22 H 2.615522 3.561650 6.300682 2.640681 3.085958 23 O 2.739552 1.759611 6.461245 3.668002 4.936736 24 H 3.278330 2.330016 6.240526 4.208783 5.381014 25 H 3.009512 2.128691 5.977351 3.266521 4.407645 26 O 3.670557 3.125283 5.184573 2.708880 3.411314 27 H 4.249963 3.752667 5.890968 3.169811 3.764452 28 H 2.986160 2.668199 4.939066 1.729403 2.530678 16 17 18 19 20 16 H 0.000000 17 H 1.780773 0.000000 18 H 1.783693 1.801783 0.000000 19 C 3.924442 2.678080 3.211806 0.000000 20 H 4.992394 3.758859 4.146924 1.098153 0.000000 21 H 3.792972 2.329970 2.776600 1.098190 1.779642 22 H 3.952020 2.623345 3.698334 1.099721 1.785604 23 O 5.236991 5.747687 5.165537 4.866912 5.083849 24 H 5.746870 6.230268 5.423490 5.228944 5.340216 25 H 4.553034 5.319181 4.629806 4.913547 5.324822 26 O 3.230475 4.442620 3.630015 4.944248 5.653987 27 H 3.324928 4.734391 4.143910 5.531144 6.308519 28 H 2.501296 3.517991 2.897481 4.031144 4.811319 21 22 23 24 25 21 H 0.000000 22 H 1.791978 0.000000 23 O 5.615082 5.267062 0.000000 24 H 5.895053 5.786662 0.963348 0.000000 25 H 5.543123 5.291598 0.984191 1.543302 0.000000 26 O 5.317343 5.252990 2.691242 3.133224 1.736823 27 H 5.917401 5.678542 3.284033 3.844957 2.342454 28 H 4.404192 4.297778 2.836489 3.373085 2.062741 26 27 28 26 O 0.000000 27 H 0.963353 0.000000 28 H 0.984895 1.547398 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0456354 0.7762146 0.5909923 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 652.7014824945 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 652.6813403435 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6420 LenP2D= 16888. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 1.86D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= -0.001513 -0.000754 -0.000698 Rot= 1.000000 0.000243 0.000221 0.000157 Ang= 0.04 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11701875. Iteration 1 A*A^-1 deviation from unit magnitude is 9.88D-15 for 1966. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 1949 129. Iteration 1 A^-1*A deviation from unit magnitude is 9.88D-15 for 1966. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1934 81. Error on total polarization charges = 0.00736 SCF Done: E(RwB97XD) = -576.912179963 A.U. after 8 cycles NFock= 8 Conv=0.96D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6420 LenP2D= 16888. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001665 0.000002549 -0.000003574 2 8 -0.000003053 0.000008783 -0.000000222 3 6 0.000016406 -0.000024618 0.000000856 4 1 -0.000003331 -0.000035888 0.000012220 5 1 0.000028645 -0.000012490 0.000026238 6 1 0.000011573 -0.000019076 0.000010785 7 6 -0.000002768 0.000011243 -0.000000533 8 1 0.000001648 0.000007418 -0.000001360 9 1 -0.000006508 0.000002915 -0.000002619 10 1 -0.000004605 0.000014600 -0.000002554 11 8 0.000003092 0.000000016 -0.000003014 12 1 -0.000012613 -0.000008336 0.000001510 13 1 -0.000001905 -0.000015994 -0.000000895 14 8 -0.000000027 0.000003429 -0.000003811 15 6 0.000001969 0.000001536 0.000004694 16 1 -0.000000848 0.000006569 -0.000010850 17 1 -0.000001928 0.000019755 0.000007168 18 1 -0.000011279 -0.000002820 0.000007622 19 6 0.000011439 0.000003034 -0.000002405 20 1 0.000012119 -0.000001160 -0.000003582 21 1 0.000008910 0.000009607 -0.000002007 22 1 0.000011366 -0.000002517 -0.000006188 23 8 0.000004769 0.000003942 -0.000004918 24 1 -0.000038841 -0.000002527 0.000023989 25 1 -0.000024523 0.000004199 -0.000012667 26 8 -0.000009590 0.000012517 0.000001746 27 1 0.000009518 0.000003535 -0.000026563 28 1 0.000002030 0.000009780 -0.000009066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038841 RMS 0.000011650 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 40 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09974 NET REACTION COORDINATE UP TO THIS POINT = 3.09195 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001068 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.427353 -0.648017 -0.320189 2 8 0 2.922930 -0.549303 -0.378837 3 6 0 2.830318 0.855310 -0.428723 4 1 0 3.772207 1.346708 -0.125484 5 1 0 2.556103 1.222600 -1.433411 6 1 0 2.037336 1.166760 0.266477 7 6 0 -0.324207 -0.294855 -1.310073 8 1 0 -0.704845 -0.511687 -2.319043 9 1 0 -0.098652 0.777447 -1.254398 10 1 0 0.604931 -0.859518 -1.156782 11 8 0 -2.456115 0.146061 -0.302799 12 1 0 -2.167436 1.339473 -0.428703 13 1 0 3.528727 -0.843006 -1.065796 14 8 0 -0.715692 -0.423213 1.166313 15 6 0 0.359271 -1.233585 1.617744 16 1 0 0.689474 -0.830178 2.584397 17 1 0 0.002081 -2.259871 1.773035 18 1 0 1.205837 -1.225324 0.914178 19 6 0 -1.798829 -2.117627 -0.304432 20 1 0 -2.355859 -2.319890 -1.230219 21 1 0 -0.927272 -2.784716 -0.276873 22 1 0 -2.456901 -2.325041 0.550392 23 8 0 -1.841023 2.462362 -0.397820 24 1 0 -1.481045 2.714744 -1.254068 25 1 0 -0.843242 2.292000 0.525469 26 8 0 -0.126391 1.930602 1.244528 27 1 0 -0.330707 2.333958 2.095337 28 1 0 -0.453647 0.637805 1.249779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.351798 0.000000 3 C 4.516584 1.408547 0.000000 4 H 5.572456 2.092921 1.104799 0.000000 5 H 4.539427 2.094357 1.104307 1.790247 0.000000 6 H 3.954954 2.036069 1.099602 1.787678 1.778161 7 C 1.523655 3.387602 3.471410 4.569310 3.257924 8 H 2.129794 4.114191 4.235489 5.320651 3.798142 9 H 2.161051 3.414210 3.044120 4.072107 2.697765 10 H 2.207895 2.464660 2.902249 3.995328 2.866847 11 O 1.299698 5.424338 5.335285 6.345470 5.249720 12 H 2.123586 5.429713 5.021151 5.947382 4.830623 13 H 5.015644 0.961855 1.943686 2.395478 2.312546 14 O 1.663336 3.955118 4.093037 4.994257 4.491315 15 C 2.700093 3.320681 3.828522 4.620052 4.490931 16 H 3.598716 3.721287 4.062386 4.646023 4.882723 17 H 3.003821 4.010979 4.748791 5.552083 5.378841 18 H 2.964900 2.253287 2.961649 3.779220 3.650579 19 C 1.515914 4.975960 5.502981 6.562780 5.603316 20 H 2.117884 5.632534 6.133573 7.226172 6.059529 21 H 2.194866 4.453260 5.233769 6.259128 5.434158 22 H 2.151811 5.741019 6.247238 7.262254 6.453793 23 O 3.138727 5.636110 4.940141 5.729502 4.684461 24 H 3.490441 5.551128 4.767236 5.544536 4.307810 25 H 3.114486 4.803626 4.058276 4.756016 4.066494 26 O 3.284832 4.252482 3.563447 4.173360 3.855957 27 H 3.991187 5.002088 4.306896 4.768711 4.692638 28 H 2.250832 3.932288 3.694469 4.500192 4.074321 6 7 8 9 10 6 H 0.000000 7 C 3.193542 0.000000 8 H 4.125731 1.099965 0.000000 9 H 2.650862 1.097181 1.778428 0.000000 10 H 2.860638 1.098017 1.785316 1.784437 0.000000 11 O 4.642952 2.398758 2.750423 2.619508 3.333239 12 H 4.265350 2.616359 3.023137 2.297284 3.612711 13 H 2.835200 3.899390 4.427588 3.977351 2.925258 14 O 3.304070 2.510423 3.486496 2.771672 2.707615 15 C 3.225442 3.149678 4.141470 3.535979 2.810386 16 H 3.343239 4.059682 5.107768 4.235794 3.742249 17 H 4.260725 3.670601 4.505663 4.289615 3.302763 18 H 2.613996 2.855539 3.822787 3.227307 2.187184 19 C 5.082252 2.551141 2.799018 3.489196 2.843835 20 H 5.804910 2.869626 2.679736 3.832631 3.302174 21 H 4.969737 2.762354 3.063755 3.785654 2.613097 22 H 5.698372 3.483011 3.819897 4.294652 3.799607 23 O 4.142649 3.276458 3.718463 2.570704 4.194473 24 H 4.133681 3.224763 3.485185 2.379943 4.139579 25 H 3.103380 3.214098 3.996381 2.452796 3.854768 26 O 2.494344 3.393785 4.358719 2.752303 3.753118 27 H 3.211651 4.302036 5.265399 3.700987 4.652954 28 H 2.729774 2.727536 3.757783 2.533067 3.025574 11 12 13 14 15 11 O 0.000000 12 H 1.234268 0.000000 13 H 6.113817 6.133138 0.000000 14 O 2.347644 2.785443 4.813900 0.000000 15 C 3.676725 4.146423 4.171258 1.419873 0.000000 16 H 4.379917 4.684879 4.624439 2.037419 1.098266 17 H 4.017503 4.744442 4.743807 2.063159 1.097708 18 H 4.095317 4.445277 3.076083 2.097434 1.100794 19 C 2.357183 3.478916 5.530569 2.491448 3.022199 20 H 2.636489 3.750849 6.069314 3.468558 4.082019 21 H 3.305676 4.309292 4.924284 2.775653 2.766004 22 H 2.614246 3.804087 6.374656 2.651059 3.203333 23 O 2.398461 1.169777 6.340809 3.469787 4.750138 24 H 2.907543 1.744629 6.147426 4.036184 5.217602 25 H 2.809348 1.889773 5.610214 2.792728 3.881862 26 O 3.317593 2.704626 5.137158 2.427723 3.222924 27 H 3.880117 3.276179 5.914481 2.934841 3.664904 28 H 2.581122 2.499343 4.838801 1.096081 2.073242 16 17 18 19 20 16 H 0.000000 17 H 1.781808 0.000000 18 H 1.792318 1.804702 0.000000 19 C 4.024240 2.753068 3.362920 0.000000 20 H 5.103390 3.818772 4.299091 1.099215 0.000000 21 H 3.823735 2.311122 2.898354 1.097898 1.779267 22 H 4.033790 2.746943 3.841531 1.098547 1.783483 23 O 5.112519 5.514447 4.960214 4.581135 4.881381 24 H 5.657865 6.009144 5.238775 4.935038 5.110128 25 H 4.041831 4.794843 4.089179 4.587667 5.161393 26 O 3.175341 4.225623 3.441488 4.645911 5.400147 27 H 3.360313 4.617130 4.052726 5.266012 6.067855 28 H 2.289739 2.979599 2.517492 3.437658 4.303111 21 22 23 24 25 21 H 0.000000 22 H 1.798731 0.000000 23 O 5.327420 4.919109 0.000000 24 H 5.612988 5.441305 0.962518 0.000000 25 H 5.140414 4.890969 1.370056 1.937074 0.000000 26 O 5.018994 4.901388 2.433113 2.948381 1.077743 27 H 5.673102 5.349189 2.917769 3.561852 1.651950 28 H 3.777385 3.644259 2.822836 3.411521 1.847368 26 27 28 26 O 0.000000 27 H 0.963491 0.000000 28 H 1.333585 1.899214 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1381581 0.7757603 0.6209901 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 662.7509052150 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 662.7302982805 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6427 LenP2D= 16993. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 2.03D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= -0.007015 0.016185 -0.011642 Rot= 0.999996 -0.000573 -0.001028 -0.002500 Ang= -0.32 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11047683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1906. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 1919 375. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1906. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 1877 81. Error on total polarization charges = 0.00739 SCF Done: E(RwB97XD) = -576.871131247 A.U. after 14 cycles NFock= 14 Conv=0.35D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6427 LenP2D= 16993. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001545784 -0.000324292 -0.001908503 2 8 0.000010414 -0.000003312 -0.000014156 3 6 0.000003898 -0.000002836 -0.000001933 4 1 -0.000002501 0.000000123 -0.000000988 5 1 0.000000275 -0.000000329 -0.000000055 6 1 -0.000002411 0.000000893 -0.000008317 7 6 -0.000154283 0.000025731 -0.000129178 8 1 0.000215289 0.000072107 -0.000263642 9 1 -0.000078549 0.000003581 -0.000000946 10 1 -0.000196539 -0.000046416 0.000136420 11 8 -0.000557255 -0.001601168 -0.000213154 12 1 0.000586355 0.004590164 -0.001010342 13 1 0.000000311 0.000006519 0.000002365 14 8 0.000428887 -0.000593624 0.001396749 15 6 0.000423950 0.000174522 0.000567742 16 1 0.000669466 -0.000280226 0.000557648 17 1 0.000048108 0.000189336 0.000076397 18 1 0.000097719 0.000049714 0.000135047 19 6 0.000044227 -0.000379645 -0.000077148 20 1 -0.000054073 -0.000473794 0.000008190 21 1 0.000177988 -0.000127133 -0.000002692 22 1 0.000027696 -0.000035209 -0.000009599 23 8 -0.001660350 -0.000181402 -0.001143924 24 1 -0.000686649 -0.000628055 -0.000465659 25 1 0.001431025 0.000074848 0.002051593 26 8 0.001157262 0.001536832 0.000387675 27 1 -0.000171541 0.000679723 -0.000031890 28 1 -0.000212936 -0.002726652 -0.000037699 ------------------------------------------------------------------- Cartesian Forces: Max 0.004590164 RMS 0.000840557 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 40 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.10000 NET REACTION COORDINATE UP TO THIS POINT = 0.10000 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.437668 -0.649999 -0.332343 2 8 0 2.922975 -0.549310 -0.378903 3 6 0 2.830322 0.855279 -0.428738 4 1 0 3.772196 1.346716 -0.125487 5 1 0 2.556113 1.222606 -1.433419 6 1 0 2.037329 1.166761 0.266430 7 6 0 -0.325293 -0.294784 -1.310987 8 1 0 -0.703290 -0.511157 -2.321032 9 1 0 -0.099290 0.777373 -1.254323 10 1 0 0.603482 -0.859819 -1.155812 11 8 0 -2.459248 0.138101 -0.304878 12 1 0 -2.163594 1.371068 -0.434986 13 1 0 3.528782 -0.842971 -1.065840 14 8 0 -0.712551 -0.423452 1.175595 15 6 0 0.362272 -1.232921 1.621688 16 1 0 0.694156 -0.832190 2.588264 17 1 0 0.002778 -2.258956 1.773774 18 1 0 1.206529 -1.224984 0.915170 19 6 0 -1.798636 -2.120701 -0.305180 20 1 0 -2.356363 -2.323524 -1.230334 21 1 0 -0.925989 -2.785729 -0.276927 22 1 0 -2.456671 -2.325310 0.550249 23 8 0 -1.852528 2.458103 -0.404590 24 1 0 -1.485437 2.710759 -1.257678 25 1 0 -0.831569 2.291453 0.540991 26 8 0 -0.121468 1.941363 1.243966 27 1 0 -0.331868 2.338692 2.095786 28 1 0 -0.455471 0.617532 1.249546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.362053 0.000000 3 C 4.526686 1.408523 0.000000 4 H 5.583220 2.092919 1.104807 0.000000 5 H 4.546350 2.094344 1.104312 1.790237 0.000000 6 H 3.966705 2.036105 1.099599 1.787666 1.778129 7 C 1.523580 3.388925 3.472595 4.570487 3.258829 8 H 2.124493 4.113772 4.234895 5.319970 3.797037 9 H 2.163028 3.414752 3.044715 4.072693 2.698420 10 H 2.210976 2.465776 2.903277 3.996388 2.868157 11 O 1.290536 5.426448 5.339404 6.350104 5.253913 12 H 2.149933 5.437295 5.020485 5.943903 4.826442 13 H 5.024030 0.961833 1.943656 2.395463 2.312533 14 O 1.688489 3.955926 4.094018 4.993923 4.494511 15 C 2.719893 3.320675 3.828328 4.618953 4.491796 16 H 3.620471 3.721791 4.063625 4.646117 4.884977 17 H 3.016514 4.010544 4.748108 5.551269 5.378372 18 H 2.979710 2.253296 2.961466 3.778790 3.650745 19 C 1.514596 4.976778 5.504450 6.564255 5.604861 20 H 2.109757 5.634197 6.135881 7.228456 6.062070 21 H 2.196868 4.452695 5.233532 6.258832 5.434082 22 H 2.150349 5.740913 6.247147 7.262174 6.453731 23 O 3.136499 5.643635 4.949617 5.740261 4.692660 24 H 3.486147 5.552872 4.770295 5.548439 4.310407 25 H 3.127652 4.797159 4.051224 4.746723 4.064126 26 O 3.306401 4.255089 3.562384 4.170087 3.854146 27 H 4.006355 5.005861 4.309661 4.770893 4.694824 28 H 2.252491 3.927755 3.697242 4.505064 4.078487 6 7 8 9 10 6 H 0.000000 7 C 3.194737 0.000000 8 H 4.125695 1.099950 0.000000 9 H 2.651311 1.097182 1.778480 0.000000 10 H 2.861069 1.098165 1.785204 1.784374 0.000000 11 O 4.647982 2.398626 2.751327 2.622883 3.331703 12 H 4.263974 2.630929 3.038491 2.298942 3.626727 13 H 2.835208 3.900578 4.426742 3.977933 2.926732 14 O 3.304119 2.519844 3.497739 2.778952 2.712530 15 C 3.225060 3.154905 4.147457 3.539175 2.812809 16 H 3.345270 4.065986 5.114401 4.240958 3.745276 17 H 4.259933 3.671697 4.507857 4.289416 3.301652 18 H 2.613721 2.857889 3.824913 3.228203 2.187688 19 C 5.084169 2.552716 2.802512 3.491057 2.843162 20 H 5.807488 2.871852 2.684575 3.835429 3.302827 21 H 4.969775 2.763136 3.066208 3.786083 2.611675 22 H 5.698346 3.482815 3.822270 4.294224 3.797741 23 O 4.153169 3.276032 3.716181 2.573080 4.195822 24 H 4.137234 3.222121 3.481841 2.378948 4.137993 25 H 3.093686 3.220987 4.007774 2.460045 3.856038 26 O 2.493188 3.401424 4.366071 2.756231 3.759137 27 H 3.214508 4.305966 5.269523 3.703383 4.655991 28 H 2.735365 2.721322 3.752916 2.534122 3.014912 11 12 13 14 15 11 O 0.000000 12 H 1.274577 0.000000 13 H 6.115396 6.140284 0.000000 14 O 2.357561 2.814213 4.815489 0.000000 15 C 3.681350 4.170212 4.171528 1.417563 0.000000 16 H 4.388131 4.707559 4.624683 2.035074 1.097726 17 H 4.015999 4.769576 4.743536 2.058783 1.097777 18 H 4.096882 4.463198 3.076230 2.095983 1.100909 19 C 2.353422 3.513188 5.531056 2.500586 3.028283 20 H 2.631853 3.784144 6.070751 3.478632 4.088327 21 H 3.301582 4.340000 4.923584 2.781318 2.770481 22 H 2.607612 3.836637 6.374536 2.655197 3.207450 23 O 2.400096 1.131076 6.347664 3.478490 4.757605 24 H 2.911135 1.712160 6.148837 4.042456 5.220861 25 H 2.828737 1.890484 5.605282 2.790626 3.874839 26 O 3.334049 2.704514 5.139265 2.438525 3.233073 27 H 3.889928 3.270524 5.918064 2.936173 3.669200 28 H 2.580932 2.514586 4.834083 1.074805 2.057030 16 17 18 19 20 16 H 0.000000 17 H 1.782431 0.000000 18 H 1.793337 1.804250 0.000000 19 C 4.030669 2.754316 3.364905 0.000000 20 H 5.109935 3.820259 4.301648 1.099139 0.000000 21 H 3.827598 2.312028 2.899079 1.097530 1.780052 22 H 4.038641 2.747782 3.842254 1.098468 1.783407 23 O 5.125310 5.517072 4.966359 4.580200 4.878489 24 H 5.665190 6.008540 5.240040 4.934405 5.109136 25 H 4.034390 4.787704 4.081566 4.595468 5.173065 26 O 3.188256 4.235424 3.449266 4.659733 5.413518 27 H 3.368939 4.621044 4.057131 5.272783 6.074365 28 H 2.283747 2.959559 2.503781 3.423329 4.291037 21 22 23 24 25 21 H 0.000000 22 H 1.799775 0.000000 23 O 5.326588 4.915053 0.000000 24 H 5.611259 5.438187 0.962471 0.000000 25 H 5.143508 4.894439 1.401518 1.959227 0.000000 26 O 5.030484 4.913137 2.445675 2.951373 1.058764 27 H 5.678243 5.353166 2.928916 3.565792 1.633806 28 H 3.759480 3.626863 2.841766 3.424704 1.856209 26 27 28 26 O 0.000000 27 H 0.963191 0.000000 28 H 1.365327 1.921924 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1346735 0.7735116 0.6197075 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 661.9772089139 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 661.9566224893 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6428 LenP2D= 16987. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 2.06D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= -0.001738 -0.000569 -0.000920 Rot= 1.000000 0.000491 0.000010 -0.000367 Ang= 0.07 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11036172. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 1902. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1898 1408. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 1902. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 1916 1461. Error on total polarization charges = 0.00739 SCF Done: E(RwB97XD) = -576.872170608 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6428 LenP2D= 16987. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002762454 -0.000844814 -0.003609257 2 8 0.000015102 -0.000002297 -0.000020643 3 6 -0.000000574 -0.000009086 -0.000003317 4 1 -0.000002309 0.000002398 -0.000002190 5 1 0.000002796 0.000001935 -0.000003726 6 1 -0.000003052 -0.000003063 -0.000014596 7 6 -0.000365865 0.000029199 -0.000258436 8 1 0.000453600 0.000153314 -0.000572416 9 1 -0.000190366 -0.000014114 0.000044375 10 1 -0.000421498 -0.000086502 0.000284409 11 8 -0.001271077 -0.002932976 -0.000532665 12 1 0.000684390 0.007625757 -0.001869948 13 1 0.000017648 0.000010833 -0.000015940 14 8 0.000652194 -0.001317188 0.002688501 15 6 0.000769541 0.000244937 0.001094120 16 1 0.001337670 -0.000589918 0.001083802 17 1 0.000224472 0.000235919 0.000221278 18 1 0.000184094 0.000090781 0.000289037 19 6 0.000026632 -0.000813856 -0.000238188 20 1 -0.000153987 -0.001081924 -0.000046299 21 1 0.000357819 -0.000276952 -0.000019733 22 1 0.000067439 -0.000091652 -0.000044218 23 8 -0.002498397 0.000834335 -0.001811021 24 1 -0.001189007 -0.001120083 -0.000827076 25 1 0.002251614 0.000348679 0.003136454 26 8 0.002195425 0.002642364 0.000836816 27 1 -0.000265228 0.001160616 0.000048957 28 1 -0.000116621 -0.004196643 0.000161921 ------------------------------------------------------------------- Cartesian Forces: Max 0.007625757 RMS 0.001431759 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 40 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09987 NET REACTION COORDINATE UP TO THIS POINT = 0.19987 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.448970 -0.653204 -0.346282 2 8 0 2.923038 -0.549324 -0.379007 3 6 0 2.830319 0.855239 -0.428756 4 1 0 3.772184 1.346726 -0.125496 5 1 0 2.556131 1.222617 -1.433437 6 1 0 2.037316 1.166741 0.266383 7 6 0 -0.326818 -0.294762 -1.312143 8 1 0 -0.701298 -0.510463 -2.323624 9 1 0 -0.100220 0.777242 -1.254038 10 1 0 0.601567 -0.860151 -1.154571 11 8 0 -2.463703 0.128792 -0.307749 12 1 0 -2.161083 1.402399 -0.442069 13 1 0 3.528874 -0.842920 -1.065922 14 8 0 -0.709924 -0.425615 1.186310 15 6 0 0.365579 -1.232508 1.626288 16 1 0 0.699850 -0.834751 2.592846 17 1 0 0.004128 -2.258382 1.774941 18 1 0 1.207325 -1.224599 0.916461 19 6 0 -1.798677 -2.124579 -0.306472 20 1 0 -2.357157 -2.328491 -1.230712 21 1 0 -0.924481 -2.786937 -0.277050 22 1 0 -2.456345 -2.325711 0.549973 23 8 0 -1.863105 2.458607 -0.410526 24 1 0 -1.489747 2.706660 -1.261940 25 1 0 -0.821146 2.292508 0.554520 26 8 0 -0.114537 1.951952 1.244792 27 1 0 -0.333008 2.343643 2.096831 28 1 0 -0.456091 0.599269 1.250451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.373365 0.000000 3 C 4.538118 1.408498 0.000000 4 H 5.595436 2.092921 1.104824 0.000000 5 H 4.554278 2.094330 1.104323 1.790223 0.000000 6 H 3.980170 2.036151 1.099594 1.787660 1.778112 7 C 1.523350 3.390739 3.474246 4.572136 3.260145 8 H 2.118790 4.113254 4.234144 5.319112 3.795634 9 H 2.165484 3.415486 3.045526 4.073503 2.699397 10 H 2.213789 2.467254 2.904600 3.997763 2.869845 11 O 1.281673 5.429724 5.345001 6.356324 5.259502 12 H 2.177563 5.446236 5.021319 5.941967 4.823612 13 H 5.033170 0.961815 1.943631 2.395443 2.312518 14 O 1.716632 3.957769 4.096625 4.995129 4.499651 15 C 2.742118 3.320926 3.828425 4.618025 4.493115 16 H 3.645388 3.722358 4.065101 4.646231 4.887689 17 H 3.031118 4.010038 4.747448 5.550379 5.378082 18 H 2.996151 2.253421 2.961324 3.778344 3.651050 19 C 1.512886 4.978081 5.506530 6.566369 5.606971 20 H 2.100859 5.636604 6.139151 7.231704 6.065630 21 H 2.198340 4.452045 5.233256 6.258497 5.434005 22 H 2.148338 5.740760 6.247012 7.262067 6.453640 23 O 3.139905 5.652947 4.959773 5.751000 4.701453 24 H 3.482640 5.554608 4.773356 5.552373 4.312879 25 H 3.143696 4.792326 4.045463 4.738734 4.062344 26 O 3.331526 4.256756 3.560298 4.165404 3.851923 27 H 4.024334 5.010077 4.312839 4.773383 4.697512 28 H 2.259215 3.923381 3.699425 4.508906 4.082316 6 7 8 9 10 6 H 0.000000 7 C 3.196384 0.000000 8 H 4.125671 1.099934 0.000000 9 H 2.651877 1.097231 1.778621 0.000000 10 H 2.861605 1.098359 1.785056 1.784224 0.000000 11 O 4.654690 2.398850 2.752902 2.627166 3.330315 12 H 4.264269 2.646112 3.054548 2.301580 3.641295 13 H 2.835229 3.902238 4.425686 3.978773 2.928699 14 O 3.305933 2.531040 3.510970 2.788172 2.718190 15 C 3.224972 3.161196 4.154682 3.542928 2.815585 16 H 3.347718 4.073644 5.122504 4.247016 3.748792 17 H 4.259233 3.673611 4.511218 4.289594 3.300610 18 H 2.613426 2.860922 3.827661 3.229258 2.188365 19 C 5.086826 2.554599 2.806869 3.493308 2.842398 20 H 5.811139 2.874885 2.691013 3.839256 3.303917 21 H 4.969822 2.763974 3.069301 3.786460 2.609860 22 H 5.698301 3.482401 3.825294 4.293495 3.795282 23 O 4.164181 3.279350 3.718215 2.578035 4.200282 24 H 4.140930 3.219232 3.478319 2.377709 4.136093 25 H 3.085641 3.228429 4.019293 2.467113 3.858026 26 O 2.490846 3.410382 4.375085 2.761213 3.765325 27 H 3.217775 4.310722 5.274655 3.706228 4.659329 28 H 2.739981 2.717148 3.750419 2.535899 3.005442 11 12 13 14 15 11 O 0.000000 12 H 1.315939 0.000000 13 H 6.118008 6.148679 0.000000 14 O 2.369667 2.845894 4.818101 0.000000 15 C 3.687611 4.195814 4.172075 1.414696 0.000000 16 H 4.398855 4.732914 4.624936 2.033026 1.097352 17 H 4.015767 4.796309 4.743192 2.053142 1.097798 18 H 4.099611 4.482510 3.076542 2.094526 1.101115 19 C 2.349455 3.548140 5.531927 2.510033 3.035681 20 H 2.627061 3.818368 6.072845 3.489457 4.095964 21 H 3.297214 4.371149 4.922793 2.786270 2.775463 22 H 2.600063 3.869125 6.374373 2.658059 3.211978 23 O 2.408178 1.097890 6.356340 3.492628 4.768645 24 H 2.916243 1.680470 6.150162 4.051321 5.225050 25 H 2.850117 1.892330 5.601733 2.792798 3.870755 26 O 3.354530 2.708478 5.140540 2.451679 3.242968 27 H 3.902234 3.267080 5.922105 2.939371 3.674003 28 H 2.584539 2.533108 4.829642 1.057796 2.042499 16 17 18 19 20 16 H 0.000000 17 H 1.783177 0.000000 18 H 1.794374 1.803712 0.000000 19 C 4.038854 2.756863 3.367727 0.000000 20 H 5.118217 3.822897 4.305168 1.098954 0.000000 21 H 3.832203 2.313515 2.899994 1.097180 1.781069 22 H 4.044485 2.749365 3.843077 1.098398 1.783447 23 O 5.141516 5.523840 4.975384 4.584820 4.881916 24 H 5.674090 6.008823 5.241606 4.934493 5.109414 25 H 4.030874 4.783419 4.076241 4.605163 5.186522 26 O 3.200967 4.245239 3.456241 4.675559 5.429517 27 H 3.378611 4.625571 4.061804 5.281010 6.082644 28 H 2.279174 2.941608 2.490984 3.412608 4.282756 21 22 23 24 25 21 H 0.000000 22 H 1.800918 0.000000 23 O 5.330531 4.915709 0.000000 24 H 5.609736 5.435264 0.962202 0.000000 25 H 5.148101 4.899168 1.429888 1.979413 0.000000 26 O 5.042725 4.925976 2.460541 2.957109 1.044868 27 H 5.684013 5.357630 2.939601 3.570879 1.618523 28 H 3.744200 3.612090 2.862808 3.438263 1.866720 26 27 28 26 O 0.000000 27 H 0.962872 0.000000 28 H 1.395150 1.942769 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1295406 0.7709290 0.6179690 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 660.9444106926 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 660.9238513973 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6427 LenP2D= 16978. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 2.09D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= -0.001740 -0.000642 -0.000747 Rot= 1.000000 0.000373 0.000002 -0.000299 Ang= 0.05 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11093787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1915. Iteration 1 A*A^-1 deviation from orthogonality is 3.90D-15 for 1917 1444. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1915. Iteration 1 A^-1*A deviation from orthogonality is 1.52D-15 for 1392 1069. Error on total polarization charges = 0.00740 SCF Done: E(RwB97XD) = -576.873632026 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0089 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6427 LenP2D= 16978. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003495614 -0.001410781 -0.004884795 2 8 0.000022698 -0.000004923 -0.000041511 3 6 -0.000002290 -0.000012561 -0.000007055 4 1 -0.000004674 0.000003987 -0.000005372 5 1 0.000005776 0.000004784 -0.000007908 6 1 -0.000004830 -0.000010365 -0.000016321 7 6 -0.000612289 0.000004621 -0.000405756 8 1 0.000714470 0.000247734 -0.000917537 9 1 -0.000354071 -0.000058979 0.000112172 10 1 -0.000692149 -0.000119784 0.000445673 11 8 -0.001893992 -0.003284960 -0.001008562 12 1 0.000210183 0.008652636 -0.002284490 13 1 0.000034928 0.000020559 -0.000032455 14 8 0.000712280 -0.001481193 0.003745077 15 6 0.001057215 0.000136819 0.001566013 16 1 0.001970110 -0.000912072 0.001550639 17 1 0.000536897 0.000122145 0.000440142 18 1 0.000258188 0.000130065 0.000461394 19 6 -0.000073149 -0.001250338 -0.000486731 20 1 -0.000305954 -0.001820586 -0.000167057 21 1 0.000508379 -0.000387044 -0.000053037 22 1 0.000117558 -0.000162226 -0.000110965 23 8 -0.002694519 0.002233763 -0.001972053 24 1 -0.001357418 -0.001217244 -0.001273488 25 1 0.002879929 0.000653246 0.003714116 26 8 0.002640805 0.003348462 0.000855239 27 1 -0.000286889 0.001478188 0.000286900 28 1 0.000108424 -0.004903953 0.000497726 ------------------------------------------------------------------- Cartesian Forces: Max 0.008652636 RMS 0.001757629 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 40 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09988 NET REACTION COORDINATE UP TO THIS POINT = 0.29974 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.461027 -0.657288 -0.361964 2 8 0 2.923105 -0.549346 -0.379172 3 6 0 2.830309 0.855195 -0.428786 4 1 0 3.772164 1.346738 -0.125514 5 1 0 2.556155 1.222638 -1.433467 6 1 0 2.037298 1.166699 0.266339 7 6 0 -0.328847 -0.294799 -1.313636 8 1 0 -0.698743 -0.509570 -2.326995 9 1 0 -0.101624 0.777007 -1.253554 10 1 0 0.599016 -0.860562 -1.152969 11 8 0 -2.469228 0.119532 -0.311755 12 1 0 -2.160776 1.430879 -0.449238 13 1 0 3.529009 -0.842842 -1.066044 14 8 0 -0.707643 -0.428617 1.198547 15 6 0 0.369236 -1.232388 1.631695 16 1 0 0.706759 -0.838018 2.598258 17 1 0 0.006315 -2.258289 1.776681 18 1 0 1.208212 -1.224136 0.918151 19 6 0 -1.799108 -2.129113 -0.308397 20 1 0 -2.358352 -2.335214 -1.231444 21 1 0 -0.922784 -2.788186 -0.277283 22 1 0 -2.455926 -2.326304 0.549505 23 8 0 -1.872457 2.464114 -0.415917 24 1 0 -1.493698 2.703183 -1.267112 25 1 0 -0.810928 2.294861 0.567036 26 8 0 -0.106705 1.962818 1.246273 27 1 0 -0.333992 2.348786 2.098384 28 1 0 -0.455739 0.582224 1.252380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.385494 0.000000 3 C 4.550564 1.408477 0.000000 4 H 5.608771 2.092935 1.104843 0.000000 5 H 4.562893 2.094306 1.104337 1.790201 0.000000 6 H 3.994993 2.036209 1.099590 1.787658 1.778111 7 C 1.522797 3.393111 3.476451 4.574337 3.261933 8 H 2.112876 4.112588 4.233201 5.318027 3.793850 9 H 2.167974 3.416539 3.046734 4.074715 2.700878 10 H 2.216029 2.469211 2.906360 3.999588 2.872071 11 O 1.273751 5.434078 5.351634 6.363623 5.265886 12 H 2.204021 5.456376 5.024217 5.942361 4.823018 13 H 5.042878 0.961797 1.943608 2.395409 2.312500 14 O 1.747876 3.960568 4.100425 4.997368 4.506275 15 C 2.766818 3.321503 3.828899 4.617314 4.494996 16 H 3.673536 3.722983 4.066869 4.646374 4.890948 17 H 3.047966 4.009470 4.746874 5.549431 5.378066 18 H 3.014108 2.253718 2.961258 3.777893 3.651542 19 C 1.511104 4.979957 5.509273 6.569175 5.609664 20 H 2.092038 5.639990 6.143710 7.236234 6.070544 21 H 2.199455 4.451252 5.232866 6.258048 5.433828 22 H 2.146209 5.740557 6.246860 7.261955 6.453535 23 O 3.148863 5.663895 4.970392 5.761476 4.710549 24 H 3.480392 5.556575 4.776493 5.556302 4.315205 25 H 3.162413 4.788301 4.040162 4.731098 4.060655 26 O 3.359400 4.258261 3.557907 4.160165 3.849635 27 H 4.044750 5.014592 4.316272 4.776017 4.700545 28 H 2.270044 3.919055 3.701208 4.512010 4.086001 6 7 8 9 10 6 H 0.000000 7 C 3.198584 0.000000 8 H 4.125673 1.099930 0.000000 9 H 2.652720 1.097273 1.778793 0.000000 10 H 2.862320 1.098558 1.784857 1.783997 0.000000 11 O 4.662567 2.399306 2.755282 2.631503 3.329016 12 H 4.266810 2.661036 3.070643 2.305337 3.655460 13 H 2.835261 3.904447 4.424360 3.980021 2.931336 14 O 3.308889 2.544102 3.526483 2.798855 2.724621 15 C 3.225252 3.168812 4.163445 3.547400 2.818760 16 H 3.350682 4.082949 5.132390 4.254203 3.752841 17 H 4.258706 3.676640 4.516114 4.290338 3.299664 18 H 2.613108 2.864801 3.831195 3.230564 2.189256 19 C 5.090257 2.556732 2.812199 3.495756 2.841395 20 H 5.816227 2.879052 2.699539 3.844377 3.305569 21 H 4.969782 2.764737 3.073045 3.786557 2.607381 22 H 5.698273 3.481777 3.829160 4.292354 3.792029 23 O 4.175517 3.286371 3.724596 2.585308 4.207718 24 H 4.144899 3.216666 3.475210 2.376596 4.134339 25 H 3.078240 3.236614 4.031481 2.474175 3.860447 26 O 2.488137 3.420426 4.385368 2.766823 3.771720 27 H 3.221294 4.316301 5.280835 3.709444 4.662801 28 H 2.743924 2.714720 3.750065 2.538315 2.996638 11 12 13 14 15 11 O 0.000000 12 H 1.354133 0.000000 13 H 6.121599 6.158240 0.000000 14 O 2.384253 2.878284 4.821740 0.000000 15 C 3.696156 4.221876 4.172974 1.411855 0.000000 16 H 4.412706 4.760029 4.625173 2.031584 1.097129 17 H 4.017949 4.822962 4.742779 2.047358 1.097819 18 H 4.103862 4.502103 3.077095 2.093316 1.101406 19 C 2.346375 3.581086 5.533295 2.520687 3.044633 20 H 2.623719 3.851537 6.075817 3.502115 4.105305 21 H 3.293555 4.400307 4.921887 2.791402 2.781011 22 H 2.593079 3.898849 6.374175 2.660632 3.217037 23 O 2.421580 1.073225 6.366669 3.511578 4.783517 24 H 2.922262 1.653078 6.151611 4.062700 5.230901 25 H 2.873028 1.897727 5.598856 2.797644 3.868821 26 O 3.377376 2.716050 5.141688 2.466245 3.253369 27 H 3.916322 3.266507 5.926456 2.943347 3.679285 28 H 2.591282 2.553991 4.825362 1.043146 2.029108 16 17 18 19 20 16 H 0.000000 17 H 1.784035 0.000000 18 H 1.795355 1.803082 0.000000 19 C 4.049067 2.761121 3.371555 0.000000 20 H 5.128657 3.827059 4.309946 1.098748 0.000000 21 H 3.837616 2.315768 2.901114 1.096946 1.782264 22 H 4.051538 2.751948 3.844032 1.098312 1.783642 23 O 5.161558 5.535193 4.987329 4.595070 4.892313 24 H 5.685349 6.010900 5.243999 4.935938 5.112176 25 H 4.030405 4.781454 4.072290 4.616756 5.202562 26 O 3.214696 4.255802 3.463141 4.693093 5.448126 27 H 3.389507 4.630815 4.066585 5.290628 6.093082 28 H 2.275934 2.925218 2.478583 3.404704 4.277939 21 22 23 24 25 21 H 0.000000 22 H 1.802065 0.000000 23 O 5.339266 4.921441 0.000000 24 H 5.608996 5.433389 0.961845 0.000000 25 H 5.153907 4.905252 1.456602 1.999250 0.000000 26 O 5.055616 4.939726 2.476299 2.964624 1.033221 27 H 5.690251 5.362658 2.949896 3.577300 1.604806 28 H 3.730638 3.599210 2.886489 3.453066 1.878559 26 27 28 26 O 0.000000 27 H 0.962665 0.000000 28 H 1.424044 1.962470 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1227914 0.7680563 0.6157999 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 659.6561545751 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 659.6356277778 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6426 LenP2D= 16970. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 2.13D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= -0.001801 -0.000221 -0.000738 Rot= 1.000000 0.000295 0.000018 -0.000207 Ang= 0.04 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11116875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1907. Iteration 1 A*A^-1 deviation from orthogonality is 3.59D-15 for 1903 1412. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1907. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1653 1116. Error on total polarization charges = 0.00740 SCF Done: E(RwB97XD) = -576.875312638 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0089 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6426 LenP2D= 16970. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003926413 -0.001789346 -0.005798950 2 8 0.000021090 -0.000008529 -0.000068544 3 6 -0.000005091 -0.000015068 -0.000013013 4 1 -0.000008274 0.000004463 -0.000008810 5 1 0.000007526 0.000009591 -0.000012733 6 1 -0.000010520 -0.000020034 -0.000015038 7 6 -0.000856834 -0.000022173 -0.000559759 8 1 0.000976450 0.000341528 -0.001263684 9 1 -0.000592558 -0.000071857 0.000202817 10 1 -0.000984560 -0.000161418 0.000611763 11 8 -0.002239526 -0.002986679 -0.001548105 12 1 -0.000408647 0.008533097 -0.002279205 13 1 0.000053127 0.000031393 -0.000049119 14 8 0.000622266 -0.001826092 0.004542942 15 6 0.001251829 0.000017648 0.001955237 16 1 0.002539853 -0.001234279 0.001945876 17 1 0.000887228 -0.000049101 0.000686812 18 1 0.000301444 0.000171800 0.000646120 19 6 -0.000237599 -0.001508239 -0.000763396 20 1 -0.000478039 -0.002599979 -0.000304718 21 1 0.000586370 -0.000380533 -0.000104495 22 1 0.000154389 -0.000240355 -0.000195866 23 8 -0.002682518 0.003104844 -0.001994961 24 1 -0.001279466 -0.000957100 -0.001700721 25 1 0.002923570 0.001155931 0.003509725 26 8 0.003159287 0.003614731 0.001184969 27 1 -0.000236906 0.001646580 0.000491365 28 1 0.000462521 -0.004760823 0.000903489 ------------------------------------------------------------------- Cartesian Forces: Max 0.008533097 RMS 0.001907983 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 40 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09993 NET REACTION COORDINATE UP TO THIS POINT = 0.39967 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.473718 -0.661939 -0.379247 2 8 0 2.923159 -0.549378 -0.379417 3 6 0 2.830284 0.855146 -0.428829 4 1 0 3.772132 1.346749 -0.125540 5 1 0 2.556180 1.222677 -1.433509 6 1 0 2.037262 1.166625 0.266299 7 6 0 -0.331410 -0.294871 -1.315515 8 1 0 -0.695536 -0.508441 -2.331252 9 1 0 -0.103738 0.776743 -1.252817 10 1 0 0.595708 -0.861082 -1.150942 11 8 0 -2.475346 0.111236 -0.317069 12 1 0 -2.162410 1.456356 -0.455926 13 1 0 3.529195 -0.842733 -1.066210 14 8 0 -0.705839 -0.432579 1.212280 15 6 0 0.373178 -1.232614 1.637924 16 1 0 0.714976 -0.842100 2.604523 17 1 0 0.009493 -2.258798 1.779113 18 1 0 1.209160 -1.223570 0.920318 19 6 0 -1.800095 -2.134028 -0.311070 20 1 0 -2.360039 -2.343973 -1.232585 21 1 0 -0.921023 -2.789189 -0.277680 22 1 0 -2.455442 -2.327091 0.548778 23 8 0 -1.880571 2.472510 -0.421051 24 1 0 -1.497183 2.700816 -1.272951 25 1 0 -0.801597 2.298615 0.577651 26 8 0 -0.097854 1.973599 1.248664 27 1 0 -0.334713 2.354052 2.100523 28 1 0 -0.454216 0.567261 1.255534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.398317 0.000000 3 C 4.563819 1.408458 0.000000 4 H 5.623000 2.092966 1.104869 0.000000 5 H 4.572015 2.094269 1.104352 1.790172 0.000000 6 H 4.010905 2.036278 1.099594 1.787668 1.778136 7 C 1.521908 3.396067 3.479233 4.577119 3.264208 8 H 2.107001 4.111725 4.232019 5.316667 3.791618 9 H 2.170202 3.418117 3.048539 4.076521 2.703085 10 H 2.217588 2.471727 2.908645 4.001953 2.874951 11 O 1.266856 5.439131 5.358694 6.371354 5.272380 12 H 2.228756 5.467342 5.028835 5.944742 4.824455 13 H 5.053092 0.961780 1.943585 2.395352 2.312484 14 O 1.781909 3.964438 4.105563 5.000800 4.514515 15 C 2.793863 3.322480 3.829828 4.616904 4.497516 16 H 3.704824 3.723661 4.068956 4.646559 4.894797 17 H 3.067310 4.008842 4.746422 5.548434 5.378403 18 H 3.033502 2.254248 2.961301 3.777457 3.652271 19 C 1.509375 4.982461 5.512662 6.572666 5.612884 20 H 2.083984 5.644524 6.149785 7.242272 6.077053 21 H 2.200222 4.450262 5.232239 6.257382 5.433410 22 H 2.144235 5.740310 6.246699 7.261851 6.453423 23 O 3.161021 5.675329 4.980772 5.771284 4.719313 24 H 3.479566 5.558919 4.779750 5.560191 4.317456 25 H 3.183125 4.785483 4.035736 4.724354 4.059196 26 O 3.389565 4.259410 3.555125 4.154295 3.847315 27 H 4.067283 5.019336 4.319901 4.778722 4.703897 28 H 2.285350 3.914921 3.702418 4.514087 4.089377 6 7 8 9 10 6 H 0.000000 7 C 3.201362 0.000000 8 H 4.125688 1.099964 0.000000 9 H 2.653979 1.097325 1.779029 0.000000 10 H 2.863258 1.098739 1.784600 1.783836 0.000000 11 O 4.670952 2.399641 2.758379 2.634967 3.327479 12 H 4.271159 2.675491 3.086907 2.309771 3.668894 13 H 2.835307 3.907247 4.422717 3.981924 2.934767 14 O 3.313146 2.559083 3.544359 2.810995 2.731750 15 C 3.225969 3.177830 4.173839 3.552654 2.822291 16 H 3.354207 4.094030 5.144195 4.262631 3.757407 17 H 4.258400 3.681025 4.522821 4.291845 3.298861 18 H 2.612762 2.869632 3.835620 3.232254 2.190397 19 C 5.094406 2.558992 2.818460 3.498157 2.840009 20 H 5.822990 2.884620 2.710502 3.850997 3.307881 21 H 4.969489 2.765206 3.077306 3.786122 2.603970 22 H 5.698266 3.480950 3.833971 4.290693 3.787843 23 O 4.186550 3.295203 3.733530 2.593183 4.216342 24 H 4.149136 3.214806 3.473035 2.375743 4.133061 25 H 3.072045 3.245200 4.043826 2.480669 3.863183 26 O 2.484948 3.431547 4.396992 2.773068 3.778167 27 H 3.224999 4.322744 5.288164 3.712970 4.666346 28 H 2.746868 2.714524 3.752386 2.541366 2.988918 11 12 13 14 15 11 O 0.000000 12 H 1.388006 0.000000 13 H 6.125829 6.168681 0.000000 14 O 2.401208 2.910771 4.826516 0.000000 15 C 3.707023 4.247821 4.174301 1.409080 0.000000 16 H 4.429752 4.788382 4.625377 2.030952 1.097106 17 H 4.023116 4.849220 4.742299 2.041586 1.097840 18 H 4.109552 4.521453 3.077968 2.092398 1.101774 19 C 2.344612 3.611525 5.535252 2.532374 3.055199 20 H 2.622883 3.883910 6.079842 3.516699 4.116481 21 H 3.290887 4.426903 4.920864 2.796407 2.787009 22 H 2.587571 3.925529 6.373961 2.662803 3.222609 23 O 2.437250 1.055092 6.377510 3.533739 4.800699 24 H 2.928556 1.630563 6.153369 4.076857 5.238637 25 H 2.895961 1.905124 5.596972 2.805592 3.869607 26 O 3.401821 2.726823 5.142552 2.482068 3.263923 27 H 3.931575 3.268298 5.931055 2.948224 3.685008 28 H 2.601154 2.576337 4.821425 1.031924 2.017512 16 17 18 19 20 16 H 0.000000 17 H 1.784949 0.000000 18 H 1.796186 1.802340 0.000000 19 C 4.061446 2.767497 3.376517 0.000000 20 H 5.141473 3.833049 4.316188 1.098547 0.000000 21 H 3.843793 2.318959 2.902420 1.096868 1.783488 22 H 4.059906 2.755774 3.845141 1.098222 1.783996 23 O 5.184362 5.549625 5.000672 4.608553 4.907850 24 H 5.699185 6.015225 5.247430 4.938895 5.118208 25 H 4.033893 4.782404 4.070178 4.629811 5.221046 26 O 3.229118 4.266858 3.469579 4.712005 5.469507 27 H 3.401654 4.636827 4.071339 5.301507 6.105980 28 H 2.274441 2.911318 2.467036 3.400382 4.277638 21 22 23 24 25 21 H 0.000000 22 H 1.803056 0.000000 23 O 5.350399 4.930235 0.000000 24 H 5.609160 5.432937 0.961688 0.000000 25 H 5.160582 4.912555 1.480484 2.017507 0.000000 26 O 5.068676 4.954190 2.492979 2.974140 1.025255 27 H 5.696712 5.368287 2.960075 3.584956 1.593798 28 H 3.719464 3.589106 2.911254 3.468871 1.891503 26 27 28 26 O 0.000000 27 H 0.962554 0.000000 28 H 1.450802 1.980128 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1149041 0.7649146 0.6133746 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 658.1644022420 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 658.1439143470 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6426 LenP2D= 16963. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 2.16D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= -0.001804 0.000009 -0.000760 Rot= 1.000000 0.000216 0.000043 -0.000117 Ang= 0.03 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11186283. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1913. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1908 1416. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1913. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 1925 1470. Error on total polarization charges = 0.00741 SCF Done: E(RwB97XD) = -576.877082686 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0089 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6426 LenP2D= 16963. LDataN: DoStor=T MaxTD1= 5 Len= 102 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 29 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=733301550. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 81 vectors produced by pass 0 Test12= 9.41D-15 1.15D-09 XBig12= 1.03D-01 6.44D-02. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.41D-15 1.15D-09 XBig12= 2.23D-02 5.73D-02. 81 vectors produced by pass 2 Test12= 9.41D-15 1.15D-09 XBig12= 5.08D-04 4.14D-03. 81 vectors produced by pass 3 Test12= 9.41D-15 1.15D-09 XBig12= 3.40D-06 2.15D-04. 81 vectors produced by pass 4 Test12= 9.41D-15 1.15D-09 XBig12= 1.63D-08 1.23D-05. 81 vectors produced by pass 5 Test12= 9.41D-15 1.15D-09 XBig12= 7.60D-11 1.18D-06. 54 vectors produced by pass 6 Test12= 9.41D-15 1.15D-09 XBig12= 3.64D-13 7.78D-08. 7 vectors produced by pass 7 Test12= 9.41D-15 1.15D-09 XBig12= 1.46D-15 3.63D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 547 with 87 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6426 LenP2D= 16963. LDataN: DoStor=T MaxTD1= 6 Len= 172 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004068402 -0.001918565 -0.006219705 2 8 0.000014197 -0.000012318 -0.000099316 3 6 -0.000011805 -0.000017296 -0.000019939 4 1 -0.000013827 0.000003017 -0.000012309 5 1 0.000007379 0.000016765 -0.000017761 6 1 -0.000014999 -0.000031942 -0.000014344 7 6 -0.001059538 -0.000054159 -0.000714709 8 1 0.001229107 0.000435461 -0.001580676 9 1 -0.000849203 -0.000094394 0.000297933 10 1 -0.001269058 -0.000202783 0.000768470 11 8 -0.002360825 -0.002518368 -0.002036153 12 1 -0.001032636 0.007706456 -0.002070434 13 1 0.000071989 0.000043685 -0.000066091 14 8 0.000523212 -0.001632693 0.004986364 15 6 0.001368060 -0.000134113 0.002269071 16 1 0.003009254 -0.001541899 0.002237691 17 1 0.001263189 -0.000283569 0.000948777 18 1 0.000313795 0.000214264 0.000827603 19 6 -0.000442883 -0.001609754 -0.001042585 20 1 -0.000663908 -0.003353579 -0.000448489 21 1 0.000584351 -0.000246840 -0.000172827 22 1 0.000168908 -0.000302728 -0.000299505 23 8 -0.002344832 0.003671501 -0.001987399 24 1 -0.001150274 -0.000556139 -0.001895777 25 1 0.003133611 0.001405365 0.003304479 26 8 0.002985355 0.003785174 0.001065601 27 1 -0.000124770 0.001690184 0.000688117 28 1 0.000734554 -0.004460732 0.001303912 ------------------------------------------------------------------- Cartesian Forces: Max 0.007706456 RMS 0.001953211 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 40 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09994 NET REACTION COORDINATE UP TO THIS POINT = 0.49960 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.486535 -0.666837 -0.397594 2 8 0 2.923184 -0.549419 -0.379757 3 6 0 2.830239 0.855091 -0.428900 4 1 0 3.772080 1.346754 -0.125581 5 1 0 2.556198 1.222741 -1.433569 6 1 0 2.037212 1.166513 0.266258 7 6 0 -0.334477 -0.295014 -1.317789 8 1 0 -0.691642 -0.507061 -2.336353 9 1 0 -0.106607 0.776400 -1.251819 10 1 0 0.591624 -0.861734 -1.148503 11 8 0 -2.481671 0.104157 -0.323649 12 1 0 -2.165822 1.478609 -0.461708 13 1 0 3.529430 -0.842585 -1.066426 14 8 0 -0.704270 -0.436516 1.227189 15 6 0 0.377275 -1.233137 1.644890 16 1 0 0.724376 -0.847020 2.611469 17 1 0 0.013679 -2.259962 1.782255 18 1 0 1.210075 -1.222884 0.922987 19 6 0 -1.801670 -2.138944 -0.314452 20 1 0 -2.362237 -2.354750 -1.234091 21 1 0 -0.919371 -2.789636 -0.278294 22 1 0 -2.454949 -2.328013 0.547735 23 8 0 -1.887401 2.482390 -0.426273 24 1 0 -1.500172 2.699852 -1.279119 25 1 0 -0.792385 2.303142 0.586873 26 8 0 -0.089248 1.984483 1.251317 27 1 0 -0.335042 2.359197 2.103052 28 1 0 -0.451872 0.554184 1.259853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.411318 0.000000 3 C 4.577312 1.408440 0.000000 4 H 5.637515 2.093013 1.104898 0.000000 5 H 4.581205 2.094219 1.104367 1.790135 0.000000 6 H 4.027240 2.036346 1.099600 1.787678 1.778180 7 C 1.520608 3.399556 3.482570 4.580456 3.266954 8 H 2.101469 4.110600 4.230542 5.314975 3.788891 9 H 2.171828 3.420222 3.050976 4.078962 2.706064 10 H 2.218242 2.474809 2.911480 4.004883 2.878514 11 O 1.261030 5.444517 5.365759 6.379082 5.278568 12 H 2.251328 5.478831 5.034925 5.948869 4.827779 13 H 5.063411 0.961767 1.943557 2.395261 2.312476 14 O 1.817940 3.969061 4.111403 5.004772 4.523651 15 C 2.822449 3.323901 3.831232 4.616829 4.500661 16 H 3.738322 3.724346 4.071324 4.646782 4.899164 17 H 3.088758 4.008175 4.746132 5.547415 5.379140 18 H 3.053657 2.255092 2.961505 3.777090 3.653284 19 C 1.507753 4.985489 5.516514 6.576660 5.616436 20 H 2.077410 5.650202 6.157372 7.249812 6.085165 21 H 2.200496 4.449056 5.231281 6.256418 5.432624 22 H 2.142657 5.740030 6.246534 7.261760 6.453295 23 O 3.174767 5.686454 4.990414 5.780122 4.727254 24 H 3.480211 5.561716 4.783145 5.564006 4.319704 25 H 3.204964 4.782983 4.031383 4.717691 4.057396 26 O 3.420646 4.260963 3.552754 4.148783 3.845419 27 H 4.090971 5.023985 4.323438 4.781244 4.707280 28 H 2.304029 3.911171 3.703334 4.515458 4.092673 6 7 8 9 10 6 H 0.000000 7 C 3.204712 0.000000 8 H 4.125662 1.100002 0.000000 9 H 2.655693 1.097363 1.779257 0.000000 10 H 2.864448 1.098859 1.784251 1.783727 0.000000 11 O 4.679412 2.399603 2.762023 2.637109 3.325429 12 H 4.277012 2.689318 3.103286 2.314678 3.681358 13 H 2.835355 3.910600 4.420717 3.984501 2.939014 14 O 3.317953 2.575593 3.564263 2.823800 2.739355 15 C 3.227126 3.188123 4.185698 3.558554 2.826116 16 H 3.358253 4.106695 5.157676 4.272121 3.762344 17 H 4.258364 3.686801 4.531343 4.294132 3.298243 18 H 2.612406 2.875353 3.840862 3.234280 2.191799 19 C 5.099048 2.561135 2.825471 3.500161 2.838092 20 H 5.831423 2.891596 2.723935 3.859052 3.310849 21 H 4.968807 2.765102 3.081820 3.784832 2.599458 22 H 5.698285 3.479894 3.839672 4.288413 3.782699 23 O 4.196870 3.304595 3.743670 2.600606 4.224967 24 H 4.153601 3.213964 3.472140 2.375381 4.132501 25 H 3.066160 3.253895 4.056186 2.486367 3.865676 26 O 2.482186 3.443334 4.409314 2.779471 3.784663 27 H 3.228605 4.329779 5.296312 3.716529 4.669659 28 H 2.749130 2.716460 3.757184 2.545012 2.982262 11 12 13 14 15 11 O 0.000000 12 H 1.417018 0.000000 13 H 6.130365 6.179766 0.000000 14 O 2.420038 2.942143 4.832161 0.000000 15 C 3.719822 4.273015 4.176104 1.406705 0.000000 16 H 4.449539 4.817282 4.625501 2.031200 1.097197 17 H 4.031211 4.874679 4.741777 2.036787 1.097925 18 H 4.116324 4.540057 3.079253 2.091800 1.102182 19 C 2.343925 3.638815 5.537747 2.545428 3.067134 20 H 2.624765 3.915328 6.084940 3.533607 4.129343 21 H 3.288902 4.450302 4.919755 2.801771 2.793316 22 H 2.583694 3.948790 6.373759 2.665389 3.228621 23 O 2.453504 1.042281 6.388060 3.557210 4.819089 24 H 2.934944 1.613284 6.155566 4.092901 5.248146 25 H 2.918608 1.914603 5.595273 2.814870 3.872050 26 O 3.426345 2.739074 5.143839 2.498014 3.275000 27 H 3.947417 3.271878 5.935583 2.952875 3.690823 28 H 2.613444 2.599223 4.818019 1.022868 2.007550 16 17 18 19 20 16 H 0.000000 17 H 1.785802 0.000000 18 H 1.796705 1.801454 0.000000 19 C 4.075658 2.776026 3.382459 0.000000 20 H 5.156429 3.840873 4.323831 1.098427 0.000000 21 H 3.850505 2.323145 2.903847 1.096886 1.784526 22 H 4.069452 2.760941 3.846365 1.098129 1.784437 23 O 5.209052 5.566112 5.014370 4.623481 4.927064 24 H 5.715381 6.021918 5.251910 4.943220 5.127786 25 H 4.040182 4.785456 4.068866 4.643616 5.241784 26 O 3.244905 4.278762 3.476096 4.731456 5.492967 27 H 3.414774 4.643397 4.075689 5.313059 6.121057 28 H 2.274598 2.899837 2.456322 3.399019 4.281490 21 22 23 24 25 21 H 0.000000 22 H 1.803724 0.000000 23 O 5.362204 4.940726 0.000000 24 H 5.610121 5.434006 0.961552 0.000000 25 H 5.167303 4.920695 1.502550 2.034765 0.000000 26 O 5.081440 4.968822 2.509099 2.984219 1.018543 27 H 5.702870 5.374286 2.970266 3.593418 1.584646 28 H 3.710200 3.581409 2.936281 3.485570 1.904653 26 27 28 26 O 0.000000 27 H 0.962433 0.000000 28 H 1.475576 1.995671 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1063748 0.7616189 0.6108478 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 656.5603896985 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 656.5399456659 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6424 LenP2D= 16944. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 2.20D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= -0.001848 0.000322 -0.000896 Rot= 1.000000 0.000190 0.000084 -0.000051 Ang= 0.02 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11244288. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1929. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1927 111. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1929. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 1929 1474. Error on total polarization charges = 0.00741 SCF Done: E(RwB97XD) = -576.878879530 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0089 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6424 LenP2D= 16944. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004332164 -0.001763304 -0.006498388 2 8 0.000002819 -0.000016199 -0.000130518 3 6 -0.000019489 -0.000019942 -0.000028312 4 1 -0.000021073 -0.000000577 -0.000015361 5 1 0.000004632 0.000026277 -0.000022565 6 1 -0.000018544 -0.000044279 -0.000014578 7 6 -0.001129154 -0.000059160 -0.000851318 8 1 0.001441570 0.000511829 -0.001861463 9 1 -0.001086888 -0.000128945 0.000375089 10 1 -0.001503182 -0.000249734 0.000897311 11 8 -0.002275830 -0.002172891 -0.002409694 12 1 -0.001434815 0.006923976 -0.001871776 13 1 0.000088322 0.000056397 -0.000080764 14 8 0.000529201 -0.001490700 0.005365768 15 6 0.001413766 -0.000214167 0.002479142 16 1 0.003376113 -0.001806564 0.002463834 17 1 0.001571918 -0.000478029 0.001175768 18 1 0.000300796 0.000254770 0.000991330 19 6 -0.000633751 -0.001648233 -0.001266735 20 1 -0.000823252 -0.003977814 -0.000557788 21 1 0.000539630 -0.000045268 -0.000247023 22 1 0.000158548 -0.000328898 -0.000407110 23 8 -0.002022344 0.003732034 -0.001816290 24 1 -0.000992545 -0.000147363 -0.002055183 25 1 0.002931811 0.001721346 0.002778401 26 8 0.003024895 0.003671688 0.001099604 27 1 -0.000043837 0.001726555 0.000875748 28 1 0.000952845 -0.004032804 0.001632870 ------------------------------------------------------------------- Cartesian Forces: Max 0.006923976 RMS 0.001971555 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 40 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09994 NET REACTION COORDINATE UP TO THIS POINT = 0.59954 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.499672 -0.671529 -0.416697 2 8 0 2.923175 -0.549471 -0.380183 3 6 0 2.830171 0.855029 -0.428993 4 1 0 3.772008 1.346745 -0.125631 5 1 0 2.556204 1.222833 -1.433643 6 1 0 2.037147 1.166367 0.266216 7 6 0 -0.337778 -0.295155 -1.320381 8 1 0 -0.687204 -0.505488 -2.342123 9 1 0 -0.110047 0.776018 -1.250649 10 1 0 0.586999 -0.862528 -1.145728 11 8 0 -2.487951 0.098112 -0.331071 12 1 0 -2.170074 1.498546 -0.466926 13 1 0 3.529709 -0.842402 -1.066682 14 8 0 -0.702643 -0.440149 1.243032 15 6 0 0.381433 -1.233789 1.652362 16 1 0 0.734638 -0.852609 2.618921 17 1 0 0.018605 -2.261576 1.785951 18 1 0 1.210941 -1.222097 0.926058 19 6 0 -1.803760 -2.143716 -0.318358 20 1 0 -2.364843 -2.367036 -1.235866 21 1 0 -0.917870 -2.789447 -0.279107 22 1 0 -2.454535 -2.328977 0.546415 23 8 0 -1.893098 2.492198 -0.431204 24 1 0 -1.502861 2.699911 -1.285242 25 1 0 -0.783750 2.308298 0.594671 26 8 0 -0.080914 1.995139 1.254028 27 1 0 -0.335086 2.364266 2.105807 28 1 0 -0.448944 0.542507 1.265020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.424682 0.000000 3 C 4.591086 1.408422 0.000000 4 H 5.652324 2.093072 1.104930 0.000000 5 H 4.590524 2.094161 1.104382 1.790092 0.000000 6 H 4.043923 2.036414 1.099607 1.787687 1.778238 7 C 1.519309 3.403302 3.486173 4.584060 3.269900 8 H 2.096411 4.109255 4.228830 5.313020 3.785779 9 H 2.172998 3.422728 3.053890 4.081881 2.709617 10 H 2.218594 2.478262 2.914710 4.008213 2.882602 11 O 1.255537 5.449960 5.372609 6.386578 5.284332 12 H 2.271825 5.490272 5.041627 5.953811 4.832004 13 H 5.074086 0.961754 1.943521 2.395131 2.312481 14 O 1.855664 3.974083 4.117515 5.008866 4.533231 15 C 2.852314 3.325655 3.832951 4.616970 4.504225 16 H 3.773580 3.725079 4.073950 4.647079 4.903961 17 H 3.112085 4.007490 4.745957 5.546365 5.380177 18 H 3.074661 2.256200 2.961844 3.776780 3.654532 19 C 1.506478 4.988923 5.520691 6.581007 5.620214 20 H 2.072271 5.656755 6.166111 7.258495 6.094505 21 H 2.200682 4.447621 5.229960 6.255126 5.431439 22 H 2.141607 5.739773 6.246394 7.261709 6.453177 23 O 3.188128 5.696564 4.998959 5.787820 4.734180 24 H 3.481521 5.564837 4.786639 5.567764 4.322012 25 H 3.227193 4.781054 4.027444 4.711513 4.055562 26 O 3.451856 4.262657 3.550610 4.143536 3.843752 27 H 4.115257 5.028547 4.326877 4.783606 4.710640 28 H 2.325098 3.907723 3.704045 4.516320 4.095918 6 7 8 9 10 6 H 0.000000 7 C 3.208365 0.000000 8 H 4.125605 1.100134 0.000000 9 H 2.657761 1.097331 1.779517 0.000000 10 H 2.865821 1.098921 1.783937 1.783736 0.000000 11 O 4.687689 2.399299 2.766108 2.638106 3.322922 12 H 4.283520 2.702417 3.119522 2.319478 3.692816 13 H 2.835404 3.914243 4.418440 3.987600 2.943841 14 O 3.322877 2.593306 3.585783 2.837019 2.747318 15 C 3.228550 3.199296 4.198608 3.564876 2.830088 16 H 3.362739 4.120550 5.172435 4.282463 3.767556 17 H 4.258510 3.693659 4.541256 4.297030 3.297749 18 H 2.612043 2.881708 3.846751 3.236592 2.193375 19 C 5.104012 2.563266 2.833040 3.501810 2.835791 20 H 5.841122 2.899798 2.739278 3.868218 3.314369 21 H 4.967692 2.764462 3.086375 3.782725 2.593969 22 H 5.698346 3.478795 3.846065 4.285680 3.776870 23 O 4.206072 3.313456 3.753919 2.606920 4.232683 24 H 4.158176 3.213887 3.472301 2.375393 4.132547 25 H 3.060939 3.262558 4.068349 2.491377 3.868084 26 O 2.479681 3.455288 4.421880 2.785770 3.790937 27 H 3.232112 4.337199 5.305050 3.720077 4.672785 28 H 2.750902 2.719988 3.763847 2.549111 2.976409 11 12 13 14 15 11 O 0.000000 12 H 1.442469 0.000000 13 H 6.134975 6.190902 0.000000 14 O 2.440256 2.972516 4.838325 0.000000 15 C 3.733809 4.297351 4.178280 1.404506 0.000000 16 H 4.471175 4.846415 4.625602 2.031987 1.097401 17 H 4.041377 4.899417 4.741247 2.032869 1.098106 18 H 4.123727 4.557803 3.080887 2.091344 1.102605 19 C 2.343944 3.663650 5.540695 2.559792 3.080060 20 H 2.628834 3.946129 6.090885 3.552568 4.143446 21 H 3.287225 4.471037 4.918558 2.807566 2.799791 22 H 2.581057 3.969598 6.373630 2.668721 3.235007 23 O 2.468911 1.032151 6.397673 3.580350 4.837118 24 H 2.941123 1.599404 6.158125 4.110048 5.258714 25 H 2.940445 1.924728 5.594008 2.825051 3.875918 26 O 3.450373 2.751886 5.145283 2.513423 3.286094 27 H 3.963415 3.276524 5.940038 2.957064 3.696622 28 H 2.627269 2.622200 4.815027 1.015116 1.998696 16 17 18 19 20 16 H 0.000000 17 H 1.786542 0.000000 18 H 1.796989 1.800444 0.000000 19 C 4.091214 2.786220 3.389156 0.000000 20 H 5.172974 3.850107 4.332555 1.098411 0.000000 21 H 3.857550 2.328110 2.905313 1.096955 1.785371 22 H 4.079923 2.767203 3.847730 1.098026 1.784941 23 O 5.234118 5.582898 5.027246 4.638147 4.947947 24 H 5.733175 6.030211 5.257064 4.948346 5.139981 25 H 4.049003 4.790269 4.068452 4.657732 5.263978 26 O 3.261553 4.290976 3.482394 4.750865 5.517652 27 H 3.428686 4.650358 4.079707 5.324987 6.137745 28 H 2.276020 2.890131 2.446210 3.399766 4.288420 21 22 23 24 25 21 H 0.000000 22 H 1.804123 0.000000 23 O 5.373078 4.951229 0.000000 24 H 5.611378 5.436024 0.961672 0.000000 25 H 5.173826 4.929317 1.522133 2.050501 0.000000 26 O 5.093453 4.983249 2.524100 2.994417 1.013311 27 H 5.708608 5.380548 2.979965 3.602162 1.577329 28 H 3.702180 3.575501 2.960414 3.502709 1.918197 26 27 28 26 O 0.000000 27 H 0.962489 0.000000 28 H 1.498568 2.009650 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0977454 0.7582472 0.6083598 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 654.9273955052 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 654.9069985612 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6424 LenP2D= 16929. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 2.25D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= -0.001828 0.000471 -0.000952 Rot= 1.000000 0.000167 0.000106 -0.000005 Ang= 0.02 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11384112. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1931. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1631 308. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1931. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 1946 1435. Error on total polarization charges = 0.00741 SCF Done: E(RwB97XD) = -576.880688103 A.U. after 10 cycles NFock= 10 Conv=0.99D-08 -V/T= 2.0089 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6424 LenP2D= 16929. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004167634 -0.001873859 -0.006681628 2 8 -0.000010116 -0.000019726 -0.000160794 3 6 -0.000028082 -0.000023215 -0.000037532 4 1 -0.000028786 -0.000005978 -0.000018257 5 1 0.000001276 0.000037436 -0.000026626 6 1 -0.000023997 -0.000056326 -0.000014336 7 6 -0.001276217 -0.000080839 -0.000994506 8 1 0.001654643 0.000588976 -0.002067053 9 1 -0.001289837 -0.000125642 0.000430978 10 1 -0.001698105 -0.000296668 0.001013338 11 8 -0.002447058 -0.001755689 -0.002686989 12 1 -0.001726758 0.005949335 -0.001702663 13 1 0.000103810 0.000068887 -0.000095003 14 8 0.000426876 -0.001609915 0.005627112 15 6 0.001469849 -0.000281904 0.002674968 16 1 0.003671552 -0.002040334 0.002625272 17 1 0.001812908 -0.000605490 0.001354475 18 1 0.000278440 0.000292182 0.001135207 19 6 -0.000812321 -0.001564137 -0.001480976 20 1 -0.000949265 -0.004482122 -0.000617201 21 1 0.000478168 0.000197744 -0.000319819 22 1 0.000125232 -0.000325829 -0.000505595 23 8 -0.001604908 0.003964315 -0.001824086 24 1 -0.000931849 0.000181098 -0.001968073 25 1 0.002726982 0.001926212 0.002309073 26 8 0.002959589 0.003569513 0.001220893 27 1 0.000069999 0.001676675 0.000891382 28 1 0.001215609 -0.003304701 0.001918439 ------------------------------------------------------------------- Cartesian Forces: Max 0.006681628 RMS 0.001973867 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 40 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09996 NET REACTION COORDINATE UP TO THIS POINT = 0.69950 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.512649 -0.676244 -0.436191 2 8 0 2.923126 -0.549535 -0.380701 3 6 0 2.830077 0.854957 -0.429113 4 1 0 3.771912 1.346717 -0.125688 5 1 0 2.556199 1.222960 -1.433729 6 1 0 2.037067 1.166184 0.266173 7 6 0 -0.341400 -0.295326 -1.323304 8 1 0 -0.682179 -0.503708 -2.348515 9 1 0 -0.114091 0.775624 -1.249330 10 1 0 0.581817 -0.863440 -1.142642 11 8 0 -2.494369 0.093029 -0.339265 12 1 0 -2.175028 1.515823 -0.471671 13 1 0 3.530032 -0.842183 -1.066977 14 8 0 -0.701196 -0.443777 1.259555 15 6 0 0.385683 -1.234630 1.660331 16 1 0 0.745714 -0.858842 2.626832 17 1 0 0.024208 -2.263586 1.790162 18 1 0 1.211758 -1.221200 0.929532 19 6 0 -1.806334 -2.148260 -0.322798 20 1 0 -2.367824 -2.380713 -1.237837 21 1 0 -0.916544 -2.788549 -0.280133 22 1 0 -2.454225 -2.329889 0.544790 23 8 0 -1.897733 2.502335 -0.435980 24 1 0 -1.505312 2.700966 -1.291259 25 1 0 -0.775660 2.313965 0.601184 26 8 0 -0.072870 2.005374 1.256927 27 1 0 -0.334815 2.369216 2.108676 28 1 0 -0.445365 0.532731 1.270969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.437931 0.000000 3 C 4.604769 1.408403 0.000000 4 H 5.667043 2.093142 1.104965 0.000000 5 H 4.599737 2.094097 1.104395 1.790041 0.000000 6 H 4.060585 2.036477 1.099614 1.787690 1.778311 7 C 1.517858 3.407381 3.490128 4.588020 3.273143 8 H 2.091992 4.107628 4.226821 5.310740 3.782236 9 H 2.173724 3.425675 3.057315 4.085308 2.713773 10 H 2.218311 2.482100 2.918337 4.011945 2.887211 11 O 1.250979 5.455626 5.379436 6.394031 5.289880 12 H 2.290231 5.501377 5.048726 5.959396 4.836924 13 H 5.084689 0.961744 1.943474 2.394957 2.312504 14 O 1.894216 3.979614 4.124100 5.013329 4.543392 15 C 2.882857 3.327730 3.834998 4.617334 4.508225 16 H 3.809943 3.725863 4.076822 4.647444 4.909167 17 H 3.136596 4.006786 4.745881 5.545273 5.381492 18 H 3.095897 2.257570 2.962313 3.776517 3.656015 19 C 1.505304 4.992700 5.525117 6.585632 5.624143 20 H 2.068616 5.664101 6.175902 7.268217 6.104985 21 H 2.200348 4.445938 5.228241 6.253471 5.429819 22 H 2.140895 5.739520 6.246245 7.261663 6.453032 23 O 3.201821 5.705931 5.006605 5.794533 4.740233 24 H 3.483782 5.568297 4.790266 5.571503 4.324427 25 H 3.249715 4.779618 4.023874 4.705776 4.053696 26 O 3.482914 4.264431 3.548703 4.138575 3.842369 27 H 4.139864 5.032921 4.330116 4.785718 4.713862 28 H 2.348428 3.904619 3.704407 4.516487 4.098926 6 7 8 9 10 6 H 0.000000 7 C 3.212407 0.000000 8 H 4.125462 1.100278 0.000000 9 H 2.660220 1.097303 1.779781 0.000000 10 H 2.867384 1.098964 1.783598 1.783873 0.000000 11 O 4.695970 2.398839 2.770779 2.638157 3.320116 12 H 4.290502 2.714356 3.135227 2.323813 3.702875 13 H 2.835449 3.918257 4.415838 3.991263 2.949262 14 O 3.328193 2.612021 3.608618 2.850637 2.755502 15 C 3.230272 3.211388 4.212531 3.571697 2.834238 16 H 3.367645 4.135570 5.188360 4.293644 3.773039 17 H 4.258810 3.701538 4.552449 4.300515 3.297374 18 H 2.611663 2.888739 3.853230 3.239231 2.195159 19 C 5.109223 2.565230 2.841092 3.503033 2.833049 20 H 5.851973 2.909044 2.756474 3.878389 3.318366 21 H 4.966104 2.763179 3.090894 3.779762 2.587479 22 H 5.698408 3.477534 3.853088 4.282440 3.770337 23 O 4.214377 3.322112 3.764526 2.612365 4.239810 24 H 4.162884 3.214574 3.473511 2.375752 4.133181 25 H 3.056316 3.271182 4.080287 2.495710 3.870346 26 O 2.477431 3.467408 4.434632 2.792008 3.796926 27 H 3.235418 4.344919 5.314218 3.723501 4.675613 28 H 2.751972 2.725205 3.772394 2.553556 2.971518 11 12 13 14 15 11 O 0.000000 12 H 1.464189 0.000000 13 H 6.139836 6.201797 0.000000 14 O 2.461677 3.001558 4.845076 0.000000 15 C 3.749101 4.320608 4.180808 1.402631 0.000000 16 H 4.494655 4.875498 4.625682 2.033537 1.097709 17 H 4.053557 4.923053 4.740720 2.029645 1.098303 18 H 4.131879 4.574383 3.082871 2.091099 1.103018 19 C 2.344577 3.685593 5.544045 2.574963 3.093938 20 H 2.634928 3.975823 6.097619 3.573001 4.158687 21 H 3.285806 4.488661 4.917265 2.813356 2.806396 22 H 2.579476 3.987560 6.373569 2.672343 3.241773 23 O 2.483966 1.025365 6.406605 3.603626 4.855246 24 H 2.947178 1.588965 6.161079 4.128276 5.270356 25 H 2.961580 1.935530 5.593122 2.836219 3.881113 26 O 3.473982 2.765281 5.146845 2.528466 3.297064 27 H 3.979587 3.282202 5.944317 2.961110 3.702410 28 H 2.642841 2.644805 4.812501 1.009528 1.991434 16 17 18 19 20 16 H 0.000000 17 H 1.787147 0.000000 18 H 1.797034 1.799313 0.000000 19 C 4.108024 2.797996 3.396564 0.000000 20 H 5.190942 3.860610 4.342276 1.098454 0.000000 21 H 3.864883 2.333821 2.906810 1.097049 1.785984 22 H 4.091270 2.774523 3.849240 1.097934 1.785442 23 O 5.259862 5.600319 5.039670 4.652870 4.970727 24 H 5.752459 6.039980 5.262867 4.954142 5.154633 25 H 4.060115 4.796606 4.068788 4.671989 5.287436 26 O 3.278789 4.303230 3.488300 4.770022 5.543322 27 H 3.443311 4.657597 4.083303 5.337137 6.155819 28 H 2.278927 2.882611 2.436989 3.402946 4.298617 21 22 23 24 25 21 H 0.000000 22 H 1.804253 0.000000 23 O 5.383352 4.962054 0.000000 24 H 5.612824 5.438843 0.961743 0.000000 25 H 5.179982 4.938232 1.539558 2.064825 0.000000 26 O 5.104512 4.997249 2.538313 3.004828 1.009526 27 H 5.713787 5.386950 2.989266 3.611049 1.571601 28 H 3.695785 3.571757 2.983687 3.519907 1.931450 26 27 28 26 O 0.000000 27 H 0.962535 0.000000 28 H 1.519088 2.021547 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0889893 0.7548032 0.6058913 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 653.2564950792 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 653.2361486602 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6422 LenP2D= 16910. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 2.29D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= -0.001838 0.000572 -0.001004 Rot= 1.000000 0.000137 0.000130 0.000039 Ang= 0.02 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11477808. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1943. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 957 330. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1943. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 1304 626. Error on total polarization charges = 0.00741 SCF Done: E(RwB97XD) = -576.882478721 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0089 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6422 LenP2D= 16910. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003953905 -0.001724429 -0.006344163 2 8 -0.000025546 -0.000023361 -0.000189689 3 6 -0.000037383 -0.000026644 -0.000047529 4 1 -0.000037615 -0.000012995 -0.000020389 5 1 -0.000002420 0.000050097 -0.000030367 6 1 -0.000028577 -0.000068068 -0.000013428 7 6 -0.001343893 -0.000104018 -0.001112521 8 1 0.001830683 0.000650913 -0.002223242 9 1 -0.001477679 -0.000138673 0.000464605 10 1 -0.001856021 -0.000327464 0.001092294 11 8 -0.002408634 -0.001511386 -0.002910517 12 1 -0.001769948 0.005540408 -0.001523248 13 1 0.000116658 0.000080310 -0.000107209 14 8 0.000331863 -0.001294680 0.005478378 15 6 0.001486397 -0.000350753 0.002790818 16 1 0.003858557 -0.002216350 0.002712963 17 1 0.001999535 -0.000722253 0.001501311 18 1 0.000252757 0.000326675 0.001253874 19 6 -0.000958466 -0.001482878 -0.001655212 20 1 -0.001043393 -0.004847106 -0.000648261 21 1 0.000404842 0.000436709 -0.000390166 22 1 0.000082156 -0.000288108 -0.000603256 23 8 -0.001391234 0.003479554 -0.001732258 24 1 -0.000839189 0.000493672 -0.001926575 25 1 0.002654222 0.001995598 0.002008682 26 8 0.002693399 0.003455848 0.001114180 27 1 0.000165498 0.001621953 0.000917666 28 1 0.001297335 -0.002992572 0.002143257 ------------------------------------------------------------------- Cartesian Forces: Max 0.006344163 RMS 0.001939369 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 40 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09995 NET REACTION COORDINATE UP TO THIS POINT = 0.79945 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.525158 -0.680757 -0.455095 2 8 0 2.923027 -0.549611 -0.381311 3 6 0 2.829953 0.854874 -0.429264 4 1 0 3.771787 1.346666 -0.125752 5 1 0 2.556180 1.223130 -1.433828 6 1 0 2.036973 1.165964 0.266130 7 6 0 -0.345270 -0.295557 -1.326489 8 1 0 -0.676603 -0.501745 -2.355431 9 1 0 -0.118729 0.775185 -1.247918 10 1 0 0.576152 -0.864452 -1.139306 11 8 0 -2.500882 0.088425 -0.348103 12 1 0 -2.180246 1.531953 -0.476118 13 1 0 3.530395 -0.841927 -1.067311 14 8 0 -0.699932 -0.447116 1.275874 15 6 0 0.389949 -1.235624 1.668640 16 1 0 0.757397 -0.865620 2.635069 17 1 0 0.030377 -2.265919 1.794841 18 1 0 1.212526 -1.220188 0.933402 19 6 0 -1.809263 -2.152594 -0.327659 20 1 0 -2.371092 -2.395562 -1.239920 21 1 0 -0.915379 -2.787013 -0.281374 22 1 0 -2.454049 -2.330717 0.542853 23 8 0 -1.901701 2.511950 -0.440736 24 1 0 -1.507659 2.702837 -1.297132 25 1 0 -0.767748 2.319952 0.606929 26 8 0 -0.065220 2.015430 1.259819 27 1 0 -0.334261 2.374113 2.111606 28 1 0 -0.441524 0.523923 1.277586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.450729 0.000000 3 C 4.617988 1.408382 0.000000 4 H 5.681243 2.093219 1.105002 0.000000 5 H 4.608690 2.094034 1.104406 1.789978 0.000000 6 H 4.076679 2.036534 1.099621 1.787681 1.778398 7 C 1.516523 3.411696 3.494359 4.592256 3.276636 8 H 2.088867 4.105701 4.224508 5.308132 3.778284 9 H 2.174023 3.429049 3.061253 4.089249 2.718521 10 H 2.217518 2.486264 2.922304 4.016020 2.892275 11 O 1.247047 5.461409 5.386263 6.401482 5.295303 12 H 2.307741 5.512286 5.055959 5.965214 4.842139 13 H 5.095036 0.961738 1.943414 2.394732 2.312550 14 O 1.931797 3.985298 4.130709 5.017815 4.553512 15 C 2.913033 3.330075 3.837317 4.617888 4.512575 16 H 3.846211 3.726709 4.079917 4.647890 4.914714 17 H 3.161429 4.006092 4.745904 5.544149 5.383070 18 H 3.116701 2.259194 2.962905 3.776289 3.657730 19 C 1.504413 4.996699 5.529693 6.590425 5.628162 20 H 2.066908 5.672076 6.186547 7.278777 6.116416 21 H 2.199618 4.444021 5.226157 6.251483 5.427810 22 H 2.140352 5.739283 6.246092 7.261625 6.452867 23 O 3.214867 5.714429 5.013440 5.800480 4.745524 24 H 3.486839 5.572085 4.794063 5.575292 4.327009 25 H 3.271976 4.778372 4.020398 4.700158 4.051692 26 O 3.513086 4.266423 3.547099 4.133965 3.841251 27 H 4.163943 5.037135 4.333169 4.787593 4.716939 28 H 2.372278 3.901874 3.704784 4.516442 4.102059 6 7 8 9 10 6 H 0.000000 7 C 3.216762 0.000000 8 H 4.125206 1.100461 0.000000 9 H 2.663100 1.097262 1.779988 0.000000 10 H 2.869117 1.098952 1.783231 1.784115 0.000000 11 O 4.704306 2.398196 2.775906 2.637415 3.316943 12 H 4.297651 2.725814 3.150981 2.327707 3.712183 13 H 2.835490 3.922559 4.412914 3.995470 2.955206 14 O 3.333505 2.630788 3.631790 2.863798 2.763268 15 C 3.232236 3.224139 4.227205 3.578886 2.838486 16 H 3.372909 4.151480 5.205175 4.305511 3.778724 17 H 4.259249 3.710274 4.564743 4.304524 3.297149 18 H 2.611261 2.896339 3.860232 3.242208 2.197189 19 C 5.114581 2.567007 2.849575 3.503808 2.829891 20 H 5.863760 2.919156 2.775283 3.889324 3.322750 21 H 4.964088 2.761275 3.095347 3.775992 2.580107 22 H 5.698476 3.476099 3.860634 4.278692 3.763204 23 O 4.221906 3.330035 3.774821 2.616655 4.245921 24 H 4.167755 3.215957 3.475629 2.376424 4.134335 25 H 3.051932 3.279860 4.092170 2.499598 3.872445 26 O 2.475525 3.479666 4.447470 2.798181 3.802746 27 H 3.238542 4.352903 5.323737 3.726852 4.678203 28 H 2.752854 2.731670 3.782336 2.558418 2.967257 11 12 13 14 15 11 O 0.000000 12 H 1.484240 0.000000 13 H 6.144844 6.212586 0.000000 14 O 2.483450 3.029441 4.852016 0.000000 15 C 3.765271 4.343429 4.183638 1.401375 0.000000 16 H 4.519502 4.904853 4.625764 2.036262 1.098137 17 H 4.067237 4.946507 4.740231 2.027492 1.098510 18 H 4.140546 4.590417 3.085199 2.091034 1.103379 19 C 2.345404 3.706151 5.547691 2.590481 3.108469 20 H 2.642418 4.005645 6.105008 3.594223 4.174749 21 H 3.284268 4.504584 4.915889 2.818964 2.813049 22 H 2.578419 4.004184 6.373593 2.676229 3.248838 23 O 2.498214 1.019428 6.414729 3.625889 4.872930 24 H 2.953354 1.580319 6.164427 4.146684 5.282822 25 H 2.982542 1.946557 5.592369 2.847587 3.887109 26 O 3.497315 2.778589 5.148637 2.543078 3.308121 27 H 3.996096 3.288344 5.948445 2.965046 3.708221 28 H 2.659601 2.667350 4.810429 1.004835 1.985013 16 17 18 19 20 16 H 0.000000 17 H 1.787562 0.000000 18 H 1.796811 1.798084 0.000000 19 C 4.125749 2.811071 3.404536 0.000000 20 H 5.209962 3.872162 4.352833 1.098593 0.000000 21 H 3.872411 2.340227 2.908368 1.097113 1.786378 22 H 4.103323 2.782812 3.850919 1.097847 1.785880 23 O 5.285770 5.617718 5.051289 4.666830 4.994266 24 H 5.772917 6.050982 5.269233 4.960449 5.171311 25 H 4.072750 4.803993 4.069479 4.686351 5.312028 26 O 3.296735 4.315708 3.494053 4.788966 5.569793 27 H 3.458555 4.665104 4.086528 5.349460 6.175047 28 H 2.282762 2.876362 2.428223 3.407531 4.310970 21 22 23 24 25 21 H 0.000000 22 H 1.804178 0.000000 23 O 5.392331 4.972319 0.000000 24 H 5.614358 5.442230 0.961832 0.000000 25 H 5.185747 4.947367 1.555737 2.078346 0.000000 26 O 5.114832 5.010942 2.551683 3.015155 1.006253 27 H 5.718503 5.393507 2.998387 3.620003 1.566811 28 H 3.690148 3.569182 3.006161 3.537441 1.944717 26 27 28 26 O 0.000000 27 H 0.962590 0.000000 28 H 1.538348 2.032313 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0803942 0.7513606 0.6034872 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 651.6036152799 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 651.5833219190 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6420 LenP2D= 16892. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 2.33D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= -0.001864 0.000589 -0.001107 Rot= 1.000000 0.000132 0.000148 0.000055 Ang= 0.02 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11524800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1939. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1951 112. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1939. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1943 300. Error on total polarization charges = 0.00741 SCF Done: E(RwB97XD) = -576.884249822 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0089 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6420 LenP2D= 16892. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004021887 -0.001675388 -0.006580122 2 8 -0.000040736 -0.000027092 -0.000213587 3 6 -0.000046632 -0.000029399 -0.000055882 4 1 -0.000046436 -0.000021860 -0.000021582 5 1 -0.000007326 0.000062943 -0.000033537 6 1 -0.000032566 -0.000077826 -0.000013915 7 6 -0.001354812 -0.000116527 -0.001165845 8 1 0.001942002 0.000686126 -0.002287139 9 1 -0.001612565 -0.000155423 0.000472697 10 1 -0.001941151 -0.000342136 0.001129567 11 8 -0.002327656 -0.001301467 -0.002980698 12 1 -0.001835476 0.004908492 -0.001412764 13 1 0.000125037 0.000089404 -0.000115952 14 8 0.000621332 -0.001111909 0.005849354 15 6 0.001431990 -0.000379583 0.002792714 16 1 0.003881226 -0.002300217 0.002699322 17 1 0.002097982 -0.000790737 0.001597357 18 1 0.000232864 0.000352634 0.001340675 19 6 -0.001040192 -0.001400326 -0.001735774 20 1 -0.001073827 -0.005023126 -0.000631966 21 1 0.000342484 0.000613229 -0.000443383 22 1 0.000032179 -0.000254201 -0.000682561 23 8 -0.001081399 0.003298484 -0.001572916 24 1 -0.000774674 0.000729968 -0.001867904 25 1 0.002461120 0.002043198 0.001672728 26 8 0.002522221 0.003294077 0.001082097 27 1 0.000243471 0.001571890 0.000916548 28 1 0.001303431 -0.002643227 0.002262469 ------------------------------------------------------------------- Cartesian Forces: Max 0.006580122 RMS 0.001931426 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 40 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09997 NET REACTION COORDINATE UP TO THIS POINT = 0.89942 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.537808 -0.685228 -0.474776 2 8 0 2.922884 -0.549696 -0.381994 3 6 0 2.829800 0.854784 -0.429437 4 1 0 3.771636 1.346588 -0.125819 5 1 0 2.556148 1.223339 -1.433936 6 1 0 2.036861 1.165716 0.266087 7 6 0 -0.349217 -0.295808 -1.329887 8 1 0 -0.670696 -0.499691 -2.362569 9 1 0 -0.123729 0.774710 -1.246504 10 1 0 0.570255 -0.865516 -1.135861 11 8 0 -2.507302 0.084408 -0.357180 12 1 0 -2.185590 1.546295 -0.480238 13 1 0 3.530783 -0.841644 -1.067672 14 8 0 -0.698148 -0.450039 1.293308 15 6 0 0.394262 -1.236693 1.677132 16 1 0 0.769242 -0.872671 2.643346 17 1 0 0.036763 -2.268409 1.799745 18 1 0 1.213272 -1.219123 0.937479 19 6 0 -1.812451 -2.156663 -0.332770 20 1 0 -2.374470 -2.410869 -1.241989 21 1 0 -0.914383 -2.784951 -0.282769 22 1 0 -2.454019 -2.331386 0.540695 23 8 0 -1.904734 2.521012 -0.445125 24 1 0 -1.509869 2.705327 -1.302702 25 1 0 -0.760445 2.326020 0.611717 26 8 0 -0.058038 2.025155 1.262605 27 1 0 -0.333495 2.378837 2.114478 28 1 0 -0.437512 0.516196 1.284635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.463715 0.000000 3 C 4.631381 1.408360 0.000000 4 H 5.695634 2.093299 1.105039 0.000000 5 H 4.617693 2.093974 1.104417 1.789908 0.000000 6 H 4.093059 2.036586 1.099629 1.787666 1.778498 7 C 1.515128 3.416080 3.498688 4.596594 3.280210 8 H 2.085682 4.103534 4.221975 5.305291 3.774084 9 H 2.174075 3.432678 3.065509 4.093513 2.723626 10 H 2.216634 2.490566 2.926433 4.020252 2.897574 11 O 1.243417 5.467140 5.392898 6.408720 5.300480 12 H 2.323649 5.522621 5.063092 5.971100 4.847466 13 H 5.105547 0.961732 1.943345 2.394464 2.312621 14 O 1.971412 3.991045 4.137248 5.022027 4.563824 15 C 2.944099 3.332550 3.839758 4.618509 4.517106 16 H 3.883336 3.727623 4.083135 4.648415 4.920418 17 H 3.187347 4.005453 4.746013 5.543039 5.384821 18 H 3.138144 2.260955 2.963563 3.776070 3.659582 19 C 1.503568 5.000816 5.534315 6.595273 5.632196 20 H 2.065540 5.680274 6.197512 7.289646 6.128238 21 H 2.198719 4.441939 5.223799 6.249241 5.425509 22 H 2.140201 5.739064 6.245924 7.261578 6.452674 23 O 3.227303 5.721811 5.019200 5.805377 4.749860 24 H 3.490287 5.576036 4.797898 5.579025 4.329666 25 H 3.294294 4.777459 4.017262 4.694998 4.049740 26 O 3.543217 4.268543 3.545755 4.129719 3.840340 27 H 4.188448 5.041100 4.335974 4.789214 4.719794 28 H 2.397832 3.899493 3.705133 4.516178 4.105202 6 7 8 9 10 6 H 0.000000 7 C 3.221266 0.000000 8 H 4.124837 1.100612 0.000000 9 H 2.666265 1.097181 1.780132 0.000000 10 H 2.870940 1.098927 1.782863 1.784432 0.000000 11 O 4.712442 2.397510 2.781345 2.636064 3.313617 12 H 4.304758 2.736333 3.166091 2.331047 3.720397 13 H 2.835526 3.926970 4.409775 4.000005 2.961409 14 O 3.338581 2.650791 3.656317 2.877605 2.771701 15 C 3.234308 3.237312 4.242227 3.586322 2.842828 16 H 3.378349 4.167770 5.222233 4.317661 3.784448 17 H 4.259779 3.719507 4.577523 4.308824 3.297045 18 H 2.610847 2.904278 3.867458 3.245416 2.199374 19 C 5.119964 2.568672 2.858189 3.504231 2.826535 20 H 5.875891 2.929651 2.794842 3.900483 3.327279 21 H 4.961739 2.758931 3.099574 3.771618 2.572187 22 H 5.698520 3.474600 3.868370 4.274595 3.755775 23 O 4.228335 3.337202 3.784718 2.619878 4.251030 24 H 4.172624 3.217867 3.478458 2.377357 4.135900 25 H 3.048063 3.288301 4.103544 2.502990 3.874364 26 O 2.473921 3.491801 4.460055 2.804204 3.808329 27 H 3.241420 4.360921 5.333252 3.730071 4.680523 28 H 2.753515 2.739138 3.793218 2.563583 2.963701 11 12 13 14 15 11 O 0.000000 12 H 1.501917 0.000000 13 H 6.149865 6.222881 0.000000 14 O 2.506548 3.056681 4.859160 0.000000 15 C 3.781905 4.365192 4.186618 1.399824 0.000000 16 H 4.544765 4.933478 4.625876 2.038247 1.098495 17 H 4.081708 4.968817 4.739822 2.025597 1.098762 18 H 4.149458 4.605401 3.087714 2.090845 1.103708 19 C 2.346447 3.724631 5.551531 2.607368 3.123401 20 H 2.650837 4.034239 6.112681 3.616994 4.191162 21 H 3.282704 4.518258 4.914469 2.825348 2.819728 22 H 2.577805 4.018801 6.373698 2.681227 3.256155 23 O 2.511546 1.014981 6.421827 3.647621 4.889755 24 H 2.959409 1.573659 6.168016 4.165872 5.295720 25 H 3.002515 1.957390 5.591876 2.859187 3.893762 26 O 3.519815 2.791646 5.150570 2.556808 3.319045 27 H 4.012348 3.294834 5.952329 2.968136 3.713888 28 H 2.676944 2.689174 4.808789 1.000808 1.979526 16 17 18 19 20 16 H 0.000000 17 H 1.787813 0.000000 18 H 1.796434 1.796852 0.000000 19 C 4.143795 2.824835 3.412845 0.000000 20 H 5.229226 3.884133 4.363741 1.098712 0.000000 21 H 3.879891 2.346989 2.909938 1.097165 1.786588 22 H 4.115629 2.791624 3.852738 1.097761 1.786228 23 O 5.310921 5.634484 5.061834 4.679934 5.017877 24 H 5.793764 6.062615 5.275909 4.967019 5.189093 25 H 4.086451 4.812040 4.070592 4.700343 5.336611 26 O 3.314850 4.328072 3.499611 4.807369 5.596174 27 H 3.473908 4.672585 4.089393 5.361632 6.194573 28 H 2.287204 2.871290 2.420112 3.413302 4.324737 21 22 23 24 25 21 H 0.000000 22 H 1.803967 0.000000 23 O 5.400037 4.981899 0.000000 24 H 5.615872 5.445917 0.961940 0.000000 25 H 5.190937 4.956275 1.569820 2.090577 0.000000 26 O 5.124318 5.024075 2.563689 3.025103 1.003768 27 H 5.722668 5.399964 3.006754 3.628714 1.563127 28 H 3.685341 3.567698 3.027226 3.554793 1.957694 26 27 28 26 O 0.000000 27 H 0.962629 0.000000 28 H 1.556099 2.041786 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0719278 0.7479044 0.6011825 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 649.9676708783 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 649.9474320050 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6418 LenP2D= 16873. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 2.37D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= -0.001764 0.000615 -0.001064 Rot= 1.000000 0.000121 0.000151 0.000075 Ang= 0.02 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11630883. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 1953. Iteration 1 A*A^-1 deviation from orthogonality is 3.88D-15 for 1936 42. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 1953. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 1933 955. Error on total polarization charges = 0.00741 SCF Done: E(RwB97XD) = -576.886003284 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0089 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6418 LenP2D= 16873. LDataN: DoStor=T MaxTD1= 5 Len= 102 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 29 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=733301550. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 81 vectors produced by pass 0 Test12= 9.41D-15 1.15D-09 XBig12= 1.01D-01 6.28D-02. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.41D-15 1.15D-09 XBig12= 2.38D-02 4.56D-02. 81 vectors produced by pass 2 Test12= 9.41D-15 1.15D-09 XBig12= 5.25D-04 4.06D-03. 81 vectors produced by pass 3 Test12= 9.41D-15 1.15D-09 XBig12= 3.48D-06 2.41D-04. 81 vectors produced by pass 4 Test12= 9.41D-15 1.15D-09 XBig12= 1.70D-08 1.06D-05. 81 vectors produced by pass 5 Test12= 9.41D-15 1.15D-09 XBig12= 8.00D-11 9.95D-07. 54 vectors produced by pass 6 Test12= 9.41D-15 1.15D-09 XBig12= 3.77D-13 7.46D-08. 6 vectors produced by pass 7 Test12= 9.41D-15 1.15D-09 XBig12= 1.53D-15 3.85D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 546 with 87 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6418 LenP2D= 16873. LDataN: DoStor=T MaxTD1= 6 Len= 172 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003727640 -0.001594672 -0.006176096 2 8 -0.000056761 -0.000030558 -0.000238959 3 6 -0.000054893 -0.000030434 -0.000062107 4 1 -0.000054477 -0.000031280 -0.000022562 5 1 -0.000012469 0.000075678 -0.000036344 6 1 -0.000037720 -0.000085926 -0.000015461 7 6 -0.001409910 -0.000143916 -0.001262661 8 1 0.002064985 0.000716797 -0.002375335 9 1 -0.001737742 -0.000153964 0.000476784 10 1 -0.002022401 -0.000361481 0.001161913 11 8 -0.002342528 -0.001106376 -0.003084931 12 1 -0.001776768 0.004551593 -0.001327779 13 1 0.000133398 0.000097482 -0.000124933 14 8 0.000412751 -0.000970950 0.005639732 15 6 0.001508905 -0.000431985 0.002874146 16 1 0.003972835 -0.002399122 0.002742408 17 1 0.002161606 -0.000829375 0.001663951 18 1 0.000228773 0.000368935 0.001398680 19 6 -0.001126453 -0.001310220 -0.001858226 20 1 -0.001112795 -0.005172038 -0.000627273 21 1 0.000287612 0.000785809 -0.000499077 22 1 -0.000016984 -0.000176628 -0.000755765 23 8 -0.000863255 0.002891264 -0.001413400 24 1 -0.000727827 0.000912581 -0.001790353 25 1 0.002329372 0.002032578 0.001448398 26 8 0.002294808 0.003128510 0.000947157 27 1 0.000293977 0.001530723 0.000905451 28 1 0.001391600 -0.002263028 0.002412642 ------------------------------------------------------------------- Cartesian Forces: Max 0.006176096 RMS 0.001884142 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 40 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09997 NET REACTION COORDINATE UP TO THIS POINT = 0.99939 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.549770 -0.689531 -0.493386 2 8 0 2.922681 -0.549795 -0.382775 3 6 0 2.829616 0.854685 -0.429640 4 1 0 3.771456 1.346475 -0.125890 5 1 0 2.556097 1.223595 -1.434055 6 1 0 2.036734 1.165438 0.266033 7 6 0 -0.353431 -0.296166 -1.333588 8 1 0 -0.664237 -0.497487 -2.370164 9 1 0 -0.129315 0.774181 -1.245040 10 1 0 0.563915 -0.866646 -1.132250 11 8 0 -2.513925 0.080718 -0.366835 12 1 0 -2.191014 1.559893 -0.484314 13 1 0 3.531206 -0.841329 -1.068071 14 8 0 -0.696715 -0.452779 1.310328 15 6 0 0.398702 -1.237933 1.685944 16 1 0 0.781607 -0.880185 2.651918 17 1 0 0.043552 -2.271093 1.805029 18 1 0 1.214017 -1.217948 0.941896 19 6 0 -1.815919 -2.160592 -0.338312 20 1 0 -2.378033 -2.427072 -1.244085 21 1 0 -0.913533 -2.782363 -0.284394 22 1 0 -2.454136 -2.331863 0.538204 23 8 0 -1.907097 2.529590 -0.449295 24 1 0 -1.512103 2.708400 -1.308153 25 1 0 -0.753341 2.332291 0.615961 26 8 0 -0.051230 2.034565 1.265330 27 1 0 -0.332516 2.383591 2.117305 28 1 0 -0.433269 0.509364 1.292298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.476000 0.000000 3 C 4.644102 1.408340 0.000000 4 H 5.709275 2.093382 1.105072 0.000000 5 H 4.626344 2.093916 1.104425 1.789830 0.000000 6 H 4.108606 2.036634 1.099632 1.787635 1.778600 7 C 1.513903 3.420713 3.503336 4.601250 3.284071 8 H 2.084069 4.101028 4.219124 5.302107 3.769480 9 H 2.173737 3.436727 3.070281 4.098296 2.729311 10 H 2.215215 2.495172 2.930877 4.024796 2.903272 11 O 1.240522 5.473069 5.399666 6.416090 5.305681 12 H 2.339056 5.532717 5.070210 5.977044 4.852851 13 H 5.115625 0.961730 1.943267 2.394141 2.312724 14 O 2.009264 3.997003 4.143906 5.026389 4.574129 15 C 2.974352 3.335207 3.842407 4.619240 4.521932 16 H 3.919771 3.728634 4.086577 4.649024 4.926446 17 H 3.212900 4.004839 4.746197 5.541888 5.386780 18 H 3.158762 2.262900 2.964301 3.775835 3.661619 19 C 1.502965 5.005094 5.539064 6.600258 5.636302 20 H 2.066063 5.688900 6.209094 7.301112 6.140774 21 H 2.197366 4.439660 5.221147 6.246724 5.422892 22 H 2.139932 5.738826 6.245706 7.261487 6.452405 23 O 3.239193 5.728332 5.024155 5.809502 4.753470 24 H 3.494453 5.580275 4.801934 5.582884 4.332523 25 H 3.316077 4.776717 4.014247 4.689985 4.047734 26 O 3.572031 4.270751 3.544618 4.125760 3.839597 27 H 4.212066 5.044944 4.338613 4.790628 4.722482 28 H 2.423343 3.897446 3.705500 4.515720 4.108459 6 7 8 9 10 6 H 0.000000 7 C 3.226138 0.000000 8 H 4.124330 1.100736 0.000000 9 H 2.669867 1.097139 1.780221 0.000000 10 H 2.872935 1.098866 1.782433 1.784826 0.000000 11 O 4.720767 2.396745 2.787291 2.634104 3.310054 12 H 4.311898 2.746440 3.181240 2.333806 3.727941 13 H 2.835559 3.931680 4.406293 4.005072 2.968093 14 O 3.343788 2.670705 3.680907 2.890896 2.779687 15 C 3.236586 3.251185 4.257947 3.594172 2.847344 16 H 3.384134 4.184931 5.240060 4.330472 3.790448 17 H 4.260403 3.729458 4.591174 4.313526 3.297098 18 H 2.610399 2.912800 3.875131 3.248970 2.201846 19 C 5.125490 2.570123 2.867178 3.504238 2.822807 20 H 5.888697 2.940711 2.815750 3.912130 3.332040 21 H 4.959051 2.756029 3.103746 3.766543 2.563530 22 H 5.698518 3.472842 3.876503 4.269926 3.747787 23 O 4.233959 3.343763 3.794421 2.622056 4.255202 24 H 4.177684 3.220340 3.482020 2.378506 4.137844 25 H 3.044423 3.296887 4.114916 2.506081 3.876158 26 O 2.472564 3.503999 4.472570 2.810093 3.813636 27 H 3.244141 4.369234 5.343036 3.733210 4.682652 28 H 2.754009 2.747823 3.805355 2.569164 2.960779 11 12 13 14 15 11 O 0.000000 12 H 1.518563 0.000000 13 H 6.155121 6.233012 0.000000 14 O 2.529773 3.082939 4.866525 0.000000 15 C 3.799492 4.386852 4.189806 1.399104 0.000000 16 H 4.571295 4.962499 4.626026 2.041561 1.098956 17 H 4.097402 4.991075 4.739479 2.024597 1.098969 18 H 4.158949 4.620033 3.090497 2.090962 1.103968 19 C 2.347658 3.742195 5.555605 2.624359 3.139022 20 H 2.660271 4.063018 6.120839 3.640013 4.208251 21 H 3.281049 4.530685 4.912990 2.831451 2.826563 22 H 2.577444 4.032436 6.373863 2.686199 3.263844 23 O 2.524285 1.011013 6.428150 3.668218 4.906137 24 H 2.965542 1.568024 6.171968 4.185015 5.309363 25 H 3.022438 1.968275 5.591527 2.870883 3.901098 26 O 3.542083 2.804504 5.152609 2.570127 3.329954 27 H 4.028986 3.301653 5.956095 2.971337 3.719702 28 H 2.695476 2.711020 4.807575 0.997721 1.974887 16 17 18 19 20 16 H 0.000000 17 H 1.787896 0.000000 18 H 1.795894 1.795578 0.000000 19 C 4.162698 2.839675 3.421698 0.000000 20 H 5.249287 3.896858 4.375307 1.098822 0.000000 21 H 3.887635 2.354379 2.911640 1.097180 1.786616 22 H 4.128582 2.801247 3.854753 1.097695 1.786451 23 O 5.336030 5.650980 5.071568 4.692381 5.042020 24 H 5.815601 6.075140 5.283054 4.973931 5.208360 25 H 4.101364 4.820796 4.071969 4.714415 5.361990 26 O 3.333468 4.340386 3.504897 4.825468 5.622933 27 H 3.489887 4.680281 4.091996 5.374024 6.214946 28 H 2.292452 2.867262 2.412455 3.420420 4.340276 21 22 23 24 25 21 H 0.000000 22 H 1.803628 0.000000 23 O 5.406589 4.990805 0.000000 24 H 5.617370 5.449836 0.962096 0.000000 25 H 5.195767 4.965188 1.582672 2.102236 0.000000 26 O 5.133031 5.036702 2.574729 3.034966 1.001639 27 H 5.726501 5.406509 3.014641 3.637402 1.560051 28 H 3.681315 3.567231 3.047397 3.572393 1.970518 26 27 28 26 O 0.000000 27 H 0.962705 0.000000 28 H 1.572552 2.050247 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0636634 0.7444726 0.5989415 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 648.3532232579 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 648.3330411492 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6416 LenP2D= 16854. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 2.42D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= -0.001788 0.000564 -0.001131 Rot= 1.000000 0.000111 0.000162 0.000087 Ang= 0.02 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11642700. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 1969. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1943 1446. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 1969. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 1967 1963. Error on total polarization charges = 0.00741 SCF Done: E(RwB97XD) = -576.887691172 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0089 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6416 LenP2D= 16854. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003607803 -0.001383539 -0.005763342 2 8 -0.000072136 -0.000032804 -0.000258050 3 6 -0.000060845 -0.000031020 -0.000068050 4 1 -0.000060193 -0.000041659 -0.000022426 5 1 -0.000020387 0.000087404 -0.000038892 6 1 -0.000043341 -0.000090870 -0.000020231 7 6 -0.001356040 -0.000129732 -0.001216319 8 1 0.002088374 0.000707438 -0.002391645 9 1 -0.001823142 -0.000167612 0.000463951 10 1 -0.002028316 -0.000357745 0.001146181 11 8 -0.002159639 -0.001084372 -0.003050629 12 1 -0.001711429 0.004063115 -0.001272557 13 1 0.000136476 0.000102856 -0.000129760 14 8 0.000507012 -0.000854472 0.005353845 15 6 0.001391229 -0.000415000 0.002773680 16 1 0.003882352 -0.002391722 0.002678991 17 1 0.002166374 -0.000855094 0.001700872 18 1 0.000229663 0.000382991 0.001429386 19 6 -0.001126092 -0.001216387 -0.001804276 20 1 -0.001112207 -0.005143930 -0.000629086 21 1 0.000240220 0.000873445 -0.000538337 22 1 -0.000065164 -0.000128922 -0.000818321 23 8 -0.000620385 0.002706563 -0.001298288 24 1 -0.000711095 0.001042444 -0.001662455 25 1 0.002168592 0.001985279 0.001227679 26 8 0.002089538 0.002871594 0.000895358 27 1 0.000346351 0.001481932 0.000853831 28 1 0.001332034 -0.001980181 0.002458892 ------------------------------------------------------------------- Cartesian Forces: Max 0.005763342 RMS 0.001804513 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 40 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09997 NET REACTION COORDINATE UP TO THIS POINT = 1.09936 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.561608 -0.693699 -0.511763 2 8 0 2.922422 -0.549904 -0.383647 3 6 0 2.829403 0.854580 -0.429872 4 1 0 3.771253 1.346323 -0.125961 5 1 0 2.556020 1.223899 -1.434184 6 1 0 2.036580 1.165133 0.265961 7 6 0 -0.357736 -0.296532 -1.337379 8 1 0 -0.657456 -0.495225 -2.377995 9 1 0 -0.135342 0.773649 -1.243556 10 1 0 0.557358 -0.867799 -1.128531 11 8 0 -2.520552 0.077168 -0.376660 12 1 0 -2.196348 1.572746 -0.488411 13 1 0 3.531658 -0.840985 -1.068501 14 8 0 -0.695022 -0.455291 1.327291 15 6 0 0.403127 -1.239212 1.694856 16 1 0 0.794120 -0.887944 2.660594 17 1 0 0.050573 -2.273907 1.810598 18 1 0 1.214816 -1.216709 0.946570 19 6 0 -1.819538 -2.164392 -0.343998 20 1 0 -2.381673 -2.443726 -1.246202 21 1 0 -0.912775 -2.779438 -0.286177 22 1 0 -2.454435 -2.332231 0.535477 23 8 0 -1.908913 2.537788 -0.453268 24 1 0 -1.514378 2.711982 -1.313453 25 1 0 -0.746409 2.338620 0.619763 26 8 0 -0.044786 2.043580 1.268010 27 1 0 -0.331339 2.388396 2.120053 28 1 0 -0.429017 0.503130 1.300386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.488163 0.000000 3 C 4.656699 1.408320 0.000000 4 H 5.722756 2.093465 1.105104 0.000000 5 H 4.634964 2.093862 1.104435 1.789756 0.000000 6 H 4.123963 2.036678 1.099633 1.787602 1.778697 7 C 1.512842 3.425381 3.508059 4.605981 3.288017 8 H 2.083195 4.098285 4.216081 5.298719 3.764650 9 H 2.173215 3.441098 3.075442 4.103469 2.735415 10 H 2.213759 2.499887 2.935456 4.029467 2.909171 11 O 1.237765 5.478980 5.406405 6.423427 5.310831 12 H 2.353766 5.542420 5.077141 5.982884 4.858105 13 H 5.125720 0.961729 1.943181 2.393764 2.312864 14 O 2.046932 4.002769 4.150296 5.030444 4.584180 15 C 3.004486 3.337988 3.845159 4.620026 4.526893 16 H 3.956138 3.729791 4.090201 4.649748 4.932685 17 H 3.238757 4.004299 4.746476 5.540739 5.388926 18 H 3.179435 2.264955 2.965084 3.775556 3.663794 19 C 1.502535 5.009424 5.543845 6.605271 5.640437 20 H 2.067488 5.697718 6.220975 7.312859 6.153667 21 H 2.195947 4.437236 5.218298 6.244013 5.420071 22 H 2.139776 5.738647 6.245527 7.261436 6.452154 23 O 3.250623 5.734150 5.028456 5.813003 4.756482 24 H 3.499085 5.584767 4.806151 5.586864 4.335563 25 H 3.337643 4.776057 4.011301 4.685085 4.045656 26 O 3.600144 4.272991 3.543654 4.122072 3.839000 27 H 4.235485 5.048671 4.341083 4.791843 4.724987 28 H 2.449295 3.895766 3.706024 4.515275 4.111913 6 7 8 9 10 6 H 0.000000 7 C 3.231086 0.000000 8 H 4.123727 1.100996 0.000000 9 H 2.673789 1.097064 1.780336 0.000000 10 H 2.874982 1.098800 1.782062 1.785334 0.000000 11 O 4.729068 2.395915 2.793583 2.631695 3.306328 12 H 4.318902 2.755983 3.196126 2.335925 3.734825 13 H 2.835587 3.936510 4.402613 4.010558 2.975026 14 O 3.348709 2.690620 3.705692 2.903927 2.787416 15 C 3.238948 3.265273 4.273929 3.602197 2.851885 16 H 3.390147 4.202419 5.258201 4.343636 3.796568 17 H 4.261118 3.739851 4.605358 4.318566 3.297340 18 H 2.609923 2.921656 3.883127 3.252861 2.204549 19 C 5.131027 2.571492 2.876404 3.503970 2.818915 20 H 5.901819 2.952131 2.837347 3.923966 3.336959 21 H 4.956128 2.752802 3.107816 3.761038 2.554450 22 H 5.698545 3.470995 3.884848 4.264931 3.739570 23 O 4.238914 3.349802 3.803930 2.623412 4.258697 24 H 4.182893 3.223282 3.486222 2.379865 4.140183 25 H 3.040933 3.305375 4.126154 2.508883 3.877817 26 O 2.471408 3.515980 4.484891 2.815828 3.818654 27 H 3.246702 4.377600 5.352949 3.736267 4.684645 28 H 2.754534 2.757236 3.818296 2.575086 2.958382 11 12 13 14 15 11 O 0.000000 12 H 1.534389 0.000000 13 H 6.160429 6.242808 0.000000 14 O 2.553335 3.108648 4.873747 0.000000 15 C 3.817320 4.408065 4.193141 1.398416 0.000000 16 H 4.598195 4.991405 4.626280 2.045098 1.099506 17 H 4.113676 5.013067 4.739244 2.024070 1.099220 18 H 4.168697 4.634250 3.093450 2.090978 1.104209 19 C 2.348847 3.758862 5.559821 2.641736 3.154857 20 H 2.670263 4.091533 6.129261 3.663541 4.225611 21 H 3.279228 4.542022 4.911478 2.837668 2.833441 22 H 2.577124 4.045219 6.374156 2.691729 3.271775 23 O 2.536655 1.007551 6.433850 3.688149 4.921960 24 H 2.971903 1.563213 6.176249 4.204342 5.323409 25 H 3.042138 1.979126 5.591241 2.882565 3.908726 26 O 3.563864 2.817076 5.154702 2.582766 3.340591 27 H 4.045739 3.308721 5.959743 2.974441 3.725558 28 H 2.714488 2.732643 4.806789 0.995014 1.970742 16 17 18 19 20 16 H 0.000000 17 H 1.787806 0.000000 18 H 1.795257 1.794346 0.000000 19 C 4.181877 2.855099 3.430885 0.000000 20 H 5.269646 3.910074 4.387318 1.099089 0.000000 21 H 3.895472 2.362216 2.913492 1.097198 1.786620 22 H 4.141883 2.811476 3.857045 1.097607 1.786647 23 O 5.360798 5.667193 5.080697 4.704298 5.066333 24 H 5.837951 6.088337 5.290635 4.981163 5.228580 25 H 4.116908 4.829977 4.073521 4.728378 5.387648 26 O 3.352146 4.352492 3.509901 4.843071 5.649621 27 H 3.506173 4.688144 4.094441 5.386480 6.235780 28 H 2.298111 2.863958 2.405248 3.428297 4.356827 21 22 23 24 25 21 H 0.000000 22 H 1.803282 0.000000 23 O 5.412310 4.999229 0.000000 24 H 5.618978 5.454019 0.962247 0.000000 25 H 5.200282 4.974064 1.594516 2.113409 0.000000 26 O 5.141051 5.048835 2.584958 3.044735 0.999773 27 H 5.730142 5.413200 3.022092 3.645991 1.557444 28 H 3.677834 3.567446 3.066795 3.590152 1.983182 26 27 28 26 O 0.000000 27 H 0.962803 0.000000 28 H 1.587976 2.058064 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0556095 0.7410750 0.5967717 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 646.7737755025 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 646.7536516081 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6416 LenP2D= 16838. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 2.46D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= -0.001751 0.000522 -0.001151 Rot= 1.000000 0.000102 0.000161 0.000093 Ang= 0.02 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11666352. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1942. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 1941 42. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1942. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 1691 1142. Error on total polarization charges = 0.00741 SCF Done: E(RwB97XD) = -576.889319938 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0089 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6416 LenP2D= 16838. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003404475 -0.001408142 -0.005716051 2 8 -0.000085633 -0.000034160 -0.000274042 3 6 -0.000064806 -0.000029671 -0.000073606 4 1 -0.000064723 -0.000051991 -0.000022064 5 1 -0.000029340 0.000097669 -0.000040316 6 1 -0.000052138 -0.000095542 -0.000026922 7 6 -0.001357323 -0.000156623 -0.001270582 8 1 0.002110567 0.000703184 -0.002304578 9 1 -0.001874470 -0.000159429 0.000451978 10 1 -0.002014064 -0.000337956 0.001123766 11 8 -0.002176272 -0.000932041 -0.002956991 12 1 -0.001628159 0.003614511 -0.001222031 13 1 0.000138329 0.000106481 -0.000134017 14 8 0.000684354 -0.000745314 0.005462360 15 6 0.001380515 -0.000445175 0.002702311 16 1 0.003725558 -0.002347732 0.002560678 17 1 0.002129861 -0.000831679 0.001700602 18 1 0.000230056 0.000383999 0.001446422 19 6 -0.001146084 -0.001151335 -0.001843776 20 1 -0.001047816 -0.005022011 -0.000553183 21 1 0.000185786 0.000936810 -0.000565210 22 1 -0.000115815 -0.000085354 -0.000851963 23 8 -0.000431393 0.002552109 -0.001215918 24 1 -0.000697157 0.001145833 -0.001537127 25 1 0.002019367 0.001911062 0.001043289 26 8 0.001919638 0.002660104 0.000885023 27 1 0.000395952 0.001427968 0.000773889 28 1 0.001269684 -0.001705571 0.002458057 ------------------------------------------------------------------- Cartesian Forces: Max 0.005716051 RMS 0.001753321 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 40 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09998 NET REACTION COORDINATE UP TO THIS POINT = 1.19934 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.573385 -0.697911 -0.530502 2 8 0 2.922112 -0.550017 -0.384591 3 6 0 2.829167 0.854476 -0.430126 4 1 0 3.771033 1.346137 -0.126030 5 1 0 2.555912 1.224243 -1.434320 6 1 0 2.036392 1.164806 0.265864 7 6 0 -0.362110 -0.296934 -1.341367 8 1 0 -0.650469 -0.492950 -2.385864 9 1 0 -0.141679 0.773105 -1.242091 10 1 0 0.550689 -0.868913 -1.124818 11 8 0 -2.527196 0.073813 -0.386481 12 1 0 -2.201479 1.584619 -0.492445 13 1 0 3.532125 -0.840624 -1.068955 14 8 0 -0.692909 -0.457475 1.345177 15 6 0 0.407700 -1.240573 1.703854 16 1 0 0.806554 -0.895766 2.669205 17 1 0 0.057609 -2.276724 1.816268 18 1 0 1.215673 -1.215449 0.951352 19 6 0 -1.823269 -2.168049 -0.349864 20 1 0 -2.385258 -2.460380 -1.248244 21 1 0 -0.912170 -2.776270 -0.288103 22 1 0 -2.454883 -2.332419 0.532550 23 8 0 -1.910278 2.545542 -0.457049 24 1 0 -1.516635 2.715960 -1.318520 25 1 0 -0.739763 2.344821 0.623121 26 8 0 -0.038701 2.052191 1.270615 27 1 0 -0.330011 2.393156 2.122654 28 1 0 -0.424772 0.497586 1.308711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.500295 0.000000 3 C 4.669309 1.408302 0.000000 4 H 5.736247 2.093543 1.105132 0.000000 5 H 4.643561 2.093809 1.104446 1.789692 0.000000 6 H 4.139373 2.036715 1.099635 1.787579 1.778781 7 C 1.511778 3.430100 3.512884 4.610813 3.292032 8 H 2.082342 4.095325 4.212877 5.295164 3.759663 9 H 2.172563 3.445689 3.080882 4.108925 2.741801 10 H 2.212271 2.504651 2.940090 4.034183 2.915136 11 O 1.235336 5.484900 5.413129 6.430733 5.315962 12 H 2.367677 5.551530 5.083737 5.988491 4.863103 13 H 5.135809 0.961728 1.943094 2.393346 2.313041 14 O 2.085958 4.008620 4.156673 5.034306 4.594412 15 C 3.035050 3.340769 3.847935 4.620774 4.531917 16 H 3.992666 3.731059 4.093918 4.650549 4.938989 17 H 3.264984 4.003833 4.746813 5.539600 5.391161 18 H 3.200403 2.267042 2.965878 3.775227 3.666029 19 C 1.502124 5.013769 5.548627 6.610281 5.644548 20 H 2.068958 5.706449 6.232801 7.324537 6.166541 21 H 2.194433 4.434776 5.215371 6.241226 5.417150 22 H 2.139798 5.738482 6.245337 7.261372 6.451860 23 O 3.261730 5.739315 5.032173 5.815964 4.758964 24 H 3.504099 5.589393 4.810443 5.590875 4.338695 25 H 3.359166 4.775448 4.008456 4.680371 4.043542 26 O 3.627994 4.275232 3.542839 4.118641 3.838514 27 H 4.259099 5.052213 4.343343 4.792848 4.727259 28 H 2.476133 3.894404 3.706622 4.514787 4.115426 6 7 8 9 10 6 H 0.000000 7 C 3.236153 0.000000 8 H 4.122989 1.101157 0.000000 9 H 2.677938 1.097010 1.780444 0.000000 10 H 2.877034 1.098752 1.781675 1.785875 0.000000 11 O 4.737316 2.395174 2.800153 2.629025 3.302613 12 H 4.325601 2.764813 3.210445 2.337370 3.740875 13 H 2.835613 3.941430 4.398775 4.016333 2.982093 14 O 3.353475 2.711590 3.731451 2.917557 2.795834 15 C 3.241343 3.279700 4.290041 3.610445 2.856565 16 H 3.396249 4.220079 5.276258 4.356893 3.802735 17 H 4.261862 3.750519 4.619646 4.323741 3.297733 18 H 2.609423 2.930806 3.891208 3.256983 2.207435 19 C 5.136539 2.572768 2.885604 3.503456 2.814957 20 H 5.914853 2.963494 2.859099 3.935621 3.341823 21 H 4.953078 2.749371 3.111694 3.755238 2.545203 22 H 5.698531 3.469073 3.893160 4.259642 3.731244 23 O 4.243258 3.355371 3.813120 2.624074 4.261547 24 H 4.188121 3.226606 3.490928 2.381393 4.142786 25 H 3.037616 3.313715 4.137017 2.511377 3.879259 26 O 2.470423 3.527809 4.496870 2.821411 3.823392 27 H 3.249058 4.386008 5.362746 3.739191 4.686449 28 H 2.755004 2.767328 3.831708 2.581210 2.956503 11 12 13 14 15 11 O 0.000000 12 H 1.549147 0.000000 13 H 6.165820 6.252070 0.000000 14 O 2.577890 3.134132 4.881162 0.000000 15 C 3.835457 4.428685 4.196482 1.397580 0.000000 16 H 4.625061 5.019621 4.626620 2.047813 1.099945 17 H 4.130175 5.034243 4.739109 2.023578 1.099459 18 H 4.178643 4.647779 3.096463 2.091005 1.104405 19 C 2.350063 3.774372 5.564117 2.660252 3.170993 20 H 2.680469 4.119104 6.137685 3.688022 4.243045 21 H 3.277340 4.552079 4.910012 2.844730 2.840478 22 H 2.576781 4.056848 6.374522 2.698208 3.280009 23 O 2.548532 1.004701 6.438967 3.707846 4.937326 24 H 2.978401 1.559277 6.180741 4.224275 5.337787 25 H 3.061322 1.989726 5.590993 2.894206 3.916594 26 O 3.585047 2.829243 5.156817 2.594604 3.351009 27 H 4.062356 3.315851 5.963203 2.976956 3.731434 28 H 2.733761 2.753632 4.806364 0.992658 1.967319 16 17 18 19 20 16 H 0.000000 17 H 1.787587 0.000000 18 H 1.794601 1.793181 0.000000 19 C 4.201125 2.870825 3.440317 0.000000 20 H 5.289810 3.923335 4.399406 1.099261 0.000000 21 H 3.903329 2.370315 2.915498 1.097201 1.786517 22 H 4.155266 2.821993 3.859533 1.097546 1.786743 23 O 5.384908 5.682851 5.089225 4.715612 5.090270 24 H 5.860352 6.101806 5.298472 4.988574 5.249185 25 H 4.132670 4.839224 4.075167 4.742013 5.412912 26 O 3.370602 4.364232 3.514662 4.860150 5.675762 27 H 3.522429 4.695946 4.096720 5.398867 6.256502 28 H 2.304027 2.861312 2.398594 3.436899 4.373910 21 22 23 24 25 21 H 0.000000 22 H 1.802897 0.000000 23 O 5.417236 5.007036 0.000000 24 H 5.620652 5.458288 0.962356 0.000000 25 H 5.204386 4.982612 1.605354 2.123969 0.000000 26 O 5.148455 5.060383 2.594421 3.054260 0.998183 27 H 5.733553 5.419832 3.029081 3.654307 1.555260 28 H 3.674984 3.568292 3.085248 3.607727 1.995377 26 27 28 26 O 0.000000 27 H 0.962855 0.000000 28 H 1.602279 2.065108 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0476856 0.7376561 0.5946737 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 645.2113197383 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 645.1912550516 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6416 LenP2D= 16823. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 2.50D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= -0.001686 0.000469 -0.001083 Rot= 1.000000 0.000098 0.000155 0.000095 Ang= 0.02 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11761200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1979. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1846 704. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1966. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 1846 704. Error on total polarization charges = 0.00741 SCF Done: E(RwB97XD) = -576.890892366 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0089 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6416 LenP2D= 16823. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003022430 -0.001304719 -0.005068204 2 8 -0.000099098 -0.000034880 -0.000290013 3 6 -0.000070728 -0.000029501 -0.000079429 4 1 -0.000068558 -0.000060751 -0.000021058 5 1 -0.000036914 0.000107415 -0.000041566 6 1 -0.000063573 -0.000100837 -0.000032028 7 6 -0.001357135 -0.000170814 -0.001317709 8 1 0.002129927 0.000691671 -0.002277639 9 1 -0.001925714 -0.000166067 0.000432219 10 1 -0.002008635 -0.000318727 0.001094718 11 8 -0.002141993 -0.000814856 -0.002952976 12 1 -0.001528857 0.003252274 -0.001177247 13 1 0.000139484 0.000109054 -0.000138043 14 8 0.000480647 -0.000651362 0.005087992 15 6 0.001415632 -0.000468145 0.002680023 16 1 0.003654558 -0.002321077 0.002508413 17 1 0.002082928 -0.000810971 0.001686324 18 1 0.000237608 0.000383832 0.001439120 19 6 -0.001153615 -0.001088565 -0.001880233 20 1 -0.001013137 -0.004913186 -0.000526895 21 1 0.000137411 0.000983429 -0.000598345 22 1 -0.000154501 -0.000016567 -0.000897547 23 8 -0.000315647 0.002321557 -0.001118027 24 1 -0.000673979 0.001227520 -0.001447919 25 1 0.001900934 0.001825049 0.000912119 26 8 0.001780500 0.002501511 0.000807671 27 1 0.000420547 0.001389216 0.000724387 28 1 0.001254341 -0.001521502 0.002491892 ------------------------------------------------------------------- Cartesian Forces: Max 0.005087992 RMS 0.001669796 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 40 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09997 NET REACTION COORDINATE UP TO THIS POINT = 1.29931 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.584541 -0.701957 -0.548130 2 8 0 2.921735 -0.550141 -0.385638 3 6 0 2.828893 0.854368 -0.430414 4 1 0 3.770783 1.345908 -0.126099 5 1 0 2.555770 1.224641 -1.434469 6 1 0 2.036154 1.164442 0.265739 7 6 0 -0.366656 -0.297409 -1.345551 8 1 0 -0.643124 -0.490625 -2.393989 9 1 0 -0.148516 0.772512 -1.240633 10 1 0 0.543740 -0.870001 -1.121039 11 8 0 -2.533935 0.070648 -0.396701 12 1 0 -2.206585 1.595846 -0.496577 13 1 0 3.532618 -0.840235 -1.069446 14 8 0 -0.691036 -0.459626 1.362714 15 6 0 0.412397 -1.242065 1.713060 16 1 0 0.819250 -0.903828 2.678001 17 1 0 0.064862 -2.279631 1.822206 18 1 0 1.216583 -1.214102 0.956383 19 6 0 -1.827146 -2.171636 -0.356001 20 1 0 -2.388877 -2.477440 -1.250317 21 1 0 -0.911698 -2.772850 -0.290238 22 1 0 -2.455503 -2.332450 0.529308 23 8 0 -1.911326 2.553026 -0.460758 24 1 0 -1.518977 2.720415 -1.323539 25 1 0 -0.733156 2.351084 0.626213 26 8 0 -0.032701 2.060703 1.273204 27 1 0 -0.328509 2.398064 2.125199 28 1 0 -0.420500 0.492338 1.317514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.511760 0.000000 3 C 4.681282 1.408287 0.000000 4 H 5.749030 2.093620 1.105158 0.000000 5 H 4.651833 2.093760 1.104457 1.789635 0.000000 6 H 4.153944 2.036748 1.099641 1.787570 1.778857 7 C 1.510888 3.434942 3.517897 4.615837 3.296227 8 H 2.082816 4.092095 4.209458 5.291385 3.754429 9 H 2.171586 3.450633 3.086765 4.114836 2.748664 10 H 2.210439 2.509579 2.944883 4.039055 2.921306 11 O 1.233369 5.490888 5.419897 6.438089 5.321068 12 H 2.381070 5.560328 5.090207 5.994052 4.868004 13 H 5.145503 0.961731 1.943006 2.392874 2.313263 14 O 2.123299 4.014604 4.163147 5.038288 4.604643 15 C 3.064711 3.343662 3.850840 4.621566 4.537139 16 H 4.028260 3.732483 4.097824 4.651434 4.945533 17 H 3.290604 4.003428 4.747222 5.538436 5.393559 18 H 3.220581 2.269231 2.966702 3.774832 3.668387 19 C 1.501908 5.018167 5.553462 6.615344 5.648694 20 H 2.071802 5.715309 6.244863 7.336434 6.179713 21 H 2.192676 4.432240 5.212330 6.238328 5.414105 22 H 2.139616 5.738331 6.245136 7.261302 6.451525 23 O 3.272512 5.744021 5.035478 5.818547 4.761057 24 H 3.509727 5.594293 4.814953 5.595059 4.342028 25 H 3.380088 4.774849 4.005598 4.675663 4.041327 26 O 3.654826 4.277494 3.542072 4.115273 3.838056 27 H 4.281873 5.055720 4.345497 4.793701 4.729400 28 H 2.502391 3.893331 3.707408 4.514360 4.119206 6 7 8 9 10 6 H 0.000000 7 C 3.241413 0.000000 8 H 4.122126 1.101358 0.000000 9 H 2.682451 1.096961 1.780557 0.000000 10 H 2.879133 1.098676 1.781284 1.786440 0.000000 11 O 4.745622 2.394344 2.807019 2.625845 3.298723 12 H 4.332213 2.773177 3.224585 2.338194 3.746284 13 H 2.835640 3.946547 4.394708 4.022562 2.989472 14 O 3.358350 2.732441 3.757136 2.930854 2.803945 15 C 3.243856 3.294602 4.306580 3.619039 2.861433 16 H 3.402588 4.238288 5.294748 4.370627 3.809168 17 H 4.262654 3.761661 4.634445 4.329213 3.298344 18 H 2.608861 2.940386 3.899605 3.261443 2.210612 19 C 5.142087 2.573901 2.895013 3.502624 2.810807 20 H 5.928121 2.975060 2.881505 3.947341 3.346762 21 H 4.949869 2.745645 3.115518 3.749039 2.535619 22 H 5.698482 3.466954 3.901628 4.253901 3.722615 23 O 4.247182 3.360631 3.822241 2.624107 4.263852 24 H 4.193544 3.230416 3.496250 2.383141 4.145708 25 H 3.034327 3.322152 4.147896 2.513724 3.880560 26 O 2.469500 3.539787 4.508902 2.827053 3.828017 27 H 3.251314 4.394671 5.372762 3.742144 4.688191 28 H 2.755558 2.778222 3.845911 2.587777 2.955041 11 12 13 14 15 11 O 0.000000 12 H 1.563126 0.000000 13 H 6.171334 6.261080 0.000000 14 O 2.602501 3.158927 4.888714 0.000000 15 C 3.854242 4.449192 4.199951 1.397326 0.000000 16 H 4.652661 5.047970 4.627070 2.051404 1.100475 17 H 4.147422 5.055250 4.739076 2.023595 1.099653 18 H 4.189010 4.661007 3.099642 2.091255 1.104562 19 C 2.351393 3.789150 5.568546 2.678751 3.187580 20 H 2.691181 4.146446 6.146321 3.712434 4.260855 21 H 3.275435 4.561230 4.908575 2.851657 2.847759 22 H 2.576534 4.067667 6.374976 2.704696 3.288625 23 O 2.560067 1.002324 6.443698 3.726960 4.952564 24 H 2.985035 1.556061 6.185580 4.244302 5.352792 25 H 3.080511 2.000508 5.590761 2.905907 3.924825 26 O 3.606255 2.841477 5.158968 2.606429 3.361527 27 H 4.079308 3.323317 5.966627 2.979799 3.737559 28 H 2.753719 2.774664 4.806295 0.990691 1.964263 16 17 18 19 20 16 H 0.000000 17 H 1.787266 0.000000 18 H 1.793910 1.792055 0.000000 19 C 4.220890 2.887203 3.450146 0.000000 20 H 5.310368 3.937050 4.411903 1.099481 0.000000 21 H 3.911504 2.378939 2.917763 1.097191 1.786359 22 H 4.169154 2.833128 3.862293 1.097482 1.786765 23 O 5.409038 5.698405 5.097387 4.726573 5.114396 24 H 5.883431 6.115939 5.306765 4.996325 5.270653 25 H 4.149006 4.848789 4.076892 4.755686 5.438512 26 O 3.389354 4.376005 3.519294 4.877195 5.702146 27 H 3.539129 4.703975 4.098925 5.411509 6.277720 28 H 2.310235 2.859039 2.392152 3.446167 4.391793 21 22 23 24 25 21 H 0.000000 22 H 1.802483 0.000000 23 O 5.421558 5.014403 0.000000 24 H 5.622496 5.462743 0.962469 0.000000 25 H 5.208307 4.991128 1.615664 2.134350 0.000000 26 O 5.155601 5.071799 2.603505 3.063872 0.996773 27 H 5.736968 5.426669 3.035869 3.662638 1.553353 28 H 3.672547 3.569585 3.103425 3.625760 2.007632 26 27 28 26 O 0.000000 27 H 0.962918 0.000000 28 H 1.616205 2.071861 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0399021 0.7342646 0.5926112 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 643.6664517429 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 643.6464481924 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6415 LenP2D= 16804. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 2.54D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= -0.001672 0.000445 -0.001114 Rot= 1.000000 0.000094 0.000157 0.000101 Ang= 0.02 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11868363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1985. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1978 1449. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1985. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 1876 220. Error on total polarization charges = 0.00741 SCF Done: E(RwB97XD) = -576.892367718 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6415 LenP2D= 16804. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002679761 -0.001150764 -0.004388400 2 8 -0.000111878 -0.000036030 -0.000301122 3 6 -0.000079681 -0.000029772 -0.000084215 4 1 -0.000073614 -0.000069359 -0.000019069 5 1 -0.000043802 0.000116250 -0.000042473 6 1 -0.000071165 -0.000104243 -0.000037114 7 6 -0.001291352 -0.000174967 -0.001283286 8 1 0.002075078 0.000657929 -0.002155157 9 1 -0.001935730 -0.000171509 0.000398618 10 1 -0.001943947 -0.000283281 0.001037922 11 8 -0.002006047 -0.000725430 -0.002865316 12 1 -0.001415747 0.002912485 -0.001139714 13 1 0.000136737 0.000109458 -0.000139144 14 8 0.000442621 -0.000638905 0.004575362 15 6 0.001331594 -0.000462455 0.002550106 16 1 0.003446176 -0.002221343 0.002367593 17 1 0.002005784 -0.000788150 0.001654207 18 1 0.000236397 0.000384146 0.001420434 19 6 -0.001118304 -0.001021318 -0.001828673 20 1 -0.000933683 -0.004668816 -0.000480790 21 1 0.000087296 0.000978399 -0.000613188 22 1 -0.000196374 0.000013453 -0.000924786 23 8 -0.000215576 0.002065975 -0.001014309 24 1 -0.000658954 0.001278121 -0.001350159 25 1 0.001769483 0.001729114 0.000780952 26 8 0.001635308 0.002279685 0.000756453 27 1 0.000444221 0.001351738 0.000663412 28 1 0.001164919 -0.001330409 0.002461855 ------------------------------------------------------------------- Cartesian Forces: Max 0.004668816 RMS 0.001554580 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 40 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09998 NET REACTION COORDINATE UP TO THIS POINT = 1.39929 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.595146 -0.705844 -0.564653 2 8 0 2.921276 -0.550279 -0.386811 3 6 0 2.828567 0.854251 -0.430744 4 1 0 3.770489 1.345625 -0.126166 5 1 0 2.555587 1.225106 -1.434635 6 1 0 2.035864 1.164035 0.265585 7 6 0 -0.371336 -0.297952 -1.349839 8 1 0 -0.635475 -0.488271 -2.402224 9 1 0 -0.155902 0.771878 -1.239188 10 1 0 0.536562 -0.871031 -1.117180 11 8 0 -2.540746 0.067633 -0.407295 12 1 0 -2.211713 1.606649 -0.500925 13 1 0 3.533140 -0.839815 -1.069984 14 8 0 -0.689137 -0.461887 1.379580 15 6 0 0.417168 -1.243726 1.722405 16 1 0 0.832017 -0.912065 2.686905 17 1 0 0.072390 -2.282693 1.828492 18 1 0 1.217601 -1.212674 0.961755 19 6 0 -1.831148 -2.175204 -0.362343 20 1 0 -2.392455 -2.494835 -1.252395 21 1 0 -0.911361 -2.769250 -0.292574 22 1 0 -2.456352 -2.332443 0.525734 23 8 0 -1.912054 2.560293 -0.464419 24 1 0 -1.521492 2.725404 -1.328579 25 1 0 -0.726480 2.357479 0.629085 26 8 0 -0.026789 2.069020 1.275870 27 1 0 -0.326774 2.403257 2.127706 28 1 0 -0.416300 0.487343 1.326839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.522599 0.000000 3 C 4.692661 1.408272 0.000000 4 H 5.761149 2.093693 1.105185 0.000000 5 H 4.659831 2.093718 1.104467 1.789581 0.000000 6 H 4.167731 2.036774 1.099645 1.787560 1.778929 7 C 1.510167 3.439824 3.523022 4.620978 3.300572 8 H 2.084460 4.088548 4.205792 5.287356 3.748969 9 H 2.170273 3.455962 3.093125 4.121232 2.756046 10 H 2.208337 2.514594 2.949759 4.044003 2.927633 11 O 1.231742 5.496901 5.426678 6.445462 5.326141 12 H 2.394126 5.568926 5.096611 5.999610 4.872836 13 H 5.154864 0.961735 1.942913 2.392336 2.313542 14 O 2.158799 4.020327 4.169380 5.042086 4.614540 15 C 3.093438 3.346672 3.853881 4.622414 4.542562 16 H 4.062792 3.734116 4.101929 4.652436 4.952301 17 H 3.315762 4.003121 4.747744 5.537266 5.396195 18 H 3.240115 2.271542 2.967565 3.774348 3.670921 19 C 1.501881 5.022601 5.558347 6.620450 5.652908 20 H 2.075856 5.724183 6.257040 7.348429 6.193084 21 H 2.190715 4.429652 5.209214 6.235351 5.410999 22 H 2.139262 5.738269 6.245017 7.261316 6.451258 23 O 3.283006 5.748284 5.038373 5.820750 4.762758 24 H 3.516030 5.599573 4.819785 5.599523 4.345655 25 H 3.400521 4.774225 4.002660 4.670866 4.038957 26 O 3.680644 4.279757 3.541363 4.111974 3.837667 27 H 4.303960 5.059249 4.347558 4.794381 4.731418 28 H 2.528066 3.892643 3.708487 4.514097 4.123366 6 7 8 9 10 6 H 0.000000 7 C 3.246785 0.000000 8 H 4.121090 1.101593 0.000000 9 H 2.687372 1.096901 1.780623 0.000000 10 H 2.881223 1.098557 1.780875 1.787049 0.000000 11 O 4.753969 2.393403 2.814041 2.622114 3.294670 12 H 4.338819 2.781213 3.238541 2.338425 3.751224 13 H 2.835665 3.951818 4.390422 4.029295 2.997112 14 O 3.363070 2.752744 3.782277 2.943546 2.811325 15 C 3.246508 3.309819 4.323348 3.627961 2.866426 16 H 3.409140 4.256817 5.313414 4.384730 3.815762 17 H 4.263549 3.773312 4.649730 4.335111 3.299278 18 H 2.608248 2.950407 3.908325 3.266360 2.214160 19 C 5.147679 2.574932 2.904564 3.501514 2.806546 20 H 5.941516 2.986756 2.904373 3.959010 3.351740 21 H 4.946555 2.741669 3.119231 3.742510 2.525805 22 H 5.698512 3.464710 3.910179 4.247802 3.713815 23 O 4.250706 3.365612 3.831251 2.623502 4.265654 24 H 4.199287 3.234809 3.502206 2.385181 4.149051 25 H 3.031004 3.330703 4.158775 2.515976 3.881752 26 O 2.468645 3.551846 4.520908 2.832801 3.832487 27 H 3.253493 4.403615 5.382982 3.745206 4.689946 28 H 2.756316 2.789859 3.860800 2.594853 2.954041 11 12 13 14 15 11 O 0.000000 12 H 1.576578 0.000000 13 H 6.176950 6.269955 0.000000 14 O 2.627122 3.183297 4.896000 0.000000 15 C 3.873569 4.469770 4.203553 1.397394 0.000000 16 H 4.680749 5.076462 4.627689 2.055643 1.101072 17 H 4.165484 5.076445 4.739183 2.024051 1.099809 18 H 4.199840 4.674207 3.103016 2.091389 1.104648 19 C 2.352843 3.803478 5.573115 2.697025 3.204489 20 H 2.702301 4.173673 6.155082 3.736504 4.278865 21 H 3.273525 4.569772 4.907206 2.858217 2.855232 22 H 2.576438 4.078029 6.375600 2.711288 3.297642 23 O 2.571356 1.000283 6.448068 3.745588 4.967699 24 H 2.991886 1.553392 6.190877 4.264477 5.368509 25 H 3.099845 2.011613 5.590517 2.917784 3.933441 26 O 3.627474 2.853889 5.161147 2.618196 3.372058 27 H 4.096711 3.331258 5.970064 2.983295 3.744089 28 H 2.774283 2.795903 4.806681 0.989070 1.961566 16 17 18 19 20 16 H 0.000000 17 H 1.786764 0.000000 18 H 1.793094 1.791001 0.000000 19 C 4.240976 2.904268 3.460429 0.000000 20 H 5.331085 3.951245 4.424805 1.099737 0.000000 21 H 3.919923 2.388185 2.920402 1.097163 1.786113 22 H 4.183480 2.845030 3.865479 1.097399 1.786672 23 O 5.433051 5.714016 5.105291 4.737288 5.138679 24 H 5.907139 6.130954 5.315705 5.004543 5.292946 25 H 4.165748 4.858804 4.078740 4.769533 5.464467 26 O 3.408142 4.387782 3.523732 4.894169 5.728636 27 H 3.556242 4.712429 4.101158 5.424554 6.299478 28 H 2.316553 2.857197 2.385997 3.456052 4.410332 21 22 23 24 25 21 H 0.000000 22 H 1.802062 0.000000 23 O 5.425399 5.021507 0.000000 24 H 5.624659 5.467563 0.962586 0.000000 25 H 5.212196 4.999851 1.625568 2.144729 0.000000 26 O 5.162493 5.083144 2.612313 3.073781 0.995544 27 H 5.740586 5.433992 3.042513 3.671108 1.551684 28 H 3.670557 3.571383 3.121379 3.644394 2.020020 26 27 28 26 O 0.000000 27 H 0.962980 0.000000 28 H 1.629729 2.078491 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0322780 0.7309268 0.5905839 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 642.1482904476 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 642.1283504575 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6414 LenP2D= 16787. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 2.58D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= -0.001625 0.000377 -0.001178 Rot= 1.000000 0.000084 0.000156 0.000106 Ang= 0.02 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11868363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1980. Iteration 1 A*A^-1 deviation from orthogonality is 1.66D-15 for 1958 1457. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1980. Iteration 1 A^-1*A deviation from orthogonality is 4.11D-15 for 1981 1511. Error on total polarization charges = 0.00740 SCF Done: E(RwB97XD) = -576.893744796 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6414 LenP2D= 16787. LDataN: DoStor=T MaxTD1= 5 Len= 102 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 29 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=733301557. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 81 vectors produced by pass 0 Test12= 9.41D-15 1.15D-09 XBig12= 9.85D-02 6.25D-02. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.41D-15 1.15D-09 XBig12= 2.40D-02 4.19D-02. 81 vectors produced by pass 2 Test12= 9.41D-15 1.15D-09 XBig12= 5.21D-04 4.07D-03. 81 vectors produced by pass 3 Test12= 9.41D-15 1.15D-09 XBig12= 3.49D-06 2.27D-04. 81 vectors produced by pass 4 Test12= 9.41D-15 1.15D-09 XBig12= 1.76D-08 1.18D-05. 81 vectors produced by pass 5 Test12= 9.41D-15 1.15D-09 XBig12= 8.25D-11 1.09D-06. 52 vectors produced by pass 6 Test12= 9.41D-15 1.15D-09 XBig12= 3.71D-13 8.69D-08. 6 vectors produced by pass 7 Test12= 9.41D-15 1.15D-09 XBig12= 1.47D-15 3.70D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 544 with 87 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6414 LenP2D= 16787. LDataN: DoStor=T MaxTD1= 6 Len= 172 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002571338 -0.001057602 -0.004249792 2 8 -0.000123122 -0.000036862 -0.000308325 3 6 -0.000089515 -0.000030614 -0.000088655 4 1 -0.000079329 -0.000077666 -0.000016833 5 1 -0.000050361 0.000123773 -0.000043456 6 1 -0.000075055 -0.000104642 -0.000040770 7 6 -0.001192069 -0.000167934 -0.001190365 8 1 0.001953010 0.000602643 -0.001956422 9 1 -0.001896035 -0.000165282 0.000358726 10 1 -0.001818448 -0.000234974 0.000966210 11 8 -0.001822676 -0.000688688 -0.002663429 12 1 -0.001274432 0.002629891 -0.001106107 13 1 0.000131176 0.000108015 -0.000138387 14 8 0.000655521 -0.000584922 0.004445593 15 6 0.001224337 -0.000444507 0.002355356 16 1 0.003125900 -0.002051854 0.002173075 17 1 0.001891319 -0.000761628 0.001590729 18 1 0.000258065 0.000361625 0.001380223 19 6 -0.001050014 -0.000941684 -0.001704284 20 1 -0.000822620 -0.004305249 -0.000428243 21 1 0.000043372 0.000930013 -0.000598526 22 1 -0.000241056 0.000006511 -0.000920635 23 8 -0.000117543 0.001802329 -0.000899676 24 1 -0.000649970 0.001301709 -0.001243848 25 1 0.001630774 0.001608707 0.000655149 26 8 0.001456846 0.001986683 0.000709628 27 1 0.000466066 0.001319687 0.000602798 28 1 0.001037198 -0.001127479 0.002360269 ------------------------------------------------------------------- Cartesian Forces: Max 0.004445593 RMS 0.001453682 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 40 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09998 NET REACTION COORDINATE UP TO THIS POINT = 1.49926 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.605744 -0.709792 -0.581491 2 8 0 2.920740 -0.550430 -0.388090 3 6 0 2.828188 0.854123 -0.431114 4 1 0 3.770152 1.345289 -0.126234 5 1 0 2.555367 1.225628 -1.434818 6 1 0 2.035542 1.163604 0.265414 7 6 0 -0.376027 -0.298525 -1.354228 8 1 0 -0.627753 -0.485966 -2.410265 9 1 0 -0.163598 0.771225 -1.237809 10 1 0 0.529375 -0.871935 -1.113344 11 8 0 -2.547594 0.064610 -0.417964 12 1 0 -2.216627 1.616989 -0.505405 13 1 0 3.533673 -0.839376 -1.070558 14 8 0 -0.686661 -0.463932 1.397210 15 6 0 0.422101 -1.245483 1.731790 16 1 0 0.844504 -0.920219 2.695710 17 1 0 0.079925 -2.285798 1.834871 18 1 0 1.218783 -1.211264 0.967275 19 6 0 -1.835198 -2.178724 -0.368795 20 1 0 -2.395840 -2.511958 -1.254407 21 1 0 -0.911186 -2.765585 -0.294996 22 1 0 -2.457406 -2.332390 0.521927 23 8 0 -1.912372 2.567150 -0.467870 24 1 0 -1.524141 2.730778 -1.333490 25 1 0 -0.719952 2.363763 0.631647 26 8 0 -0.021260 2.076697 1.278533 27 1 0 -0.324829 2.408618 2.130079 28 1 0 -0.412160 0.482904 1.336423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.533416 0.000000 3 C 4.704062 1.408257 0.000000 4 H 5.773290 2.093757 1.105211 0.000000 5 H 4.667854 2.093686 1.104477 1.789529 0.000000 6 H 4.181605 2.036800 1.099644 1.787532 1.779003 7 C 1.509460 3.444641 3.528133 4.626109 3.304936 8 H 2.085901 4.084746 4.201953 5.283168 3.743435 9 H 2.168860 3.461493 3.099743 4.127897 2.763704 10 H 2.206330 2.519521 2.954532 4.048840 2.933899 11 O 1.230252 5.502894 5.433464 6.452841 5.331244 12 H 2.406840 5.577097 5.102709 6.004924 4.877386 13 H 5.164260 0.961737 1.942817 2.391743 2.313874 14 O 2.195545 4.025931 4.175428 5.045527 4.624472 15 C 3.122561 3.349655 3.856910 4.623181 4.548035 16 H 4.097321 3.735950 4.106132 4.653527 4.959131 17 H 3.341269 4.002910 4.748341 5.536109 5.398962 18 H 3.260077 2.273846 2.968417 3.773752 3.673548 19 C 1.501882 5.026994 5.563202 6.625515 5.657126 20 H 2.079632 5.732724 6.268874 7.360067 6.206170 21 H 2.188784 4.427103 5.206125 6.232390 5.407954 22 H 2.139085 5.738290 6.244970 7.261399 6.451065 23 O 3.293217 5.751925 5.040706 5.822434 4.763964 24 H 3.522738 5.605094 4.824819 5.604158 4.349497 25 H 3.420976 4.773576 3.999721 4.666124 4.036501 26 O 3.706049 4.281915 3.540753 4.108909 3.837395 27 H 4.326412 5.062693 4.349446 4.794839 4.733232 28 H 2.554517 3.892293 3.709695 4.513845 4.127666 6 7 8 9 10 6 H 0.000000 7 C 3.252187 0.000000 8 H 4.119888 1.101688 0.000000 9 H 2.692555 1.096834 1.780624 0.000000 10 H 2.883215 1.098443 1.780427 1.787646 0.000000 11 O 4.762345 2.392522 2.821026 2.618184 3.290654 12 H 4.345188 2.788818 3.251989 2.338090 3.755644 13 H 2.835691 3.957112 4.386021 4.036312 3.004779 14 O 3.367525 2.773854 3.807995 2.956778 2.819236 15 C 3.249177 3.325243 4.340009 3.637124 2.871556 16 H 3.415732 4.275300 5.331707 4.398844 3.822372 17 H 4.264505 3.785168 4.664910 4.341204 3.300452 18 H 2.607624 2.960723 3.917082 3.271641 2.217972 19 C 5.153252 2.575928 2.913924 3.500233 2.802366 20 H 5.954557 2.998149 2.926907 3.970198 3.356554 21 H 4.943257 2.737655 3.122717 3.735882 2.516112 22 H 5.698627 3.462471 3.918503 4.241539 3.705118 23 O 4.253665 3.370174 3.839878 2.622282 4.266857 24 H 4.205220 3.239640 3.508617 2.387484 4.152702 25 H 3.027748 3.339126 4.169255 2.518050 3.882726 26 O 2.467911 3.563561 4.532363 2.838397 3.836497 27 H 3.255517 4.412668 5.393061 3.748296 4.691640 28 H 2.757110 2.802059 3.875933 2.602226 2.953546 11 12 13 14 15 11 O 0.000000 12 H 1.589675 0.000000 13 H 6.182627 6.278461 0.000000 14 O 2.652788 3.207955 4.903270 0.000000 15 C 3.893183 4.490175 4.207132 1.397182 0.000000 16 H 4.708628 5.104418 4.628492 2.058826 1.101528 17 H 4.183723 5.097332 4.739412 2.024450 1.099984 18 H 4.210978 4.687200 3.106409 2.091427 1.104698 19 C 2.354245 3.817275 5.577732 2.716326 3.221614 20 H 2.713184 4.200158 6.163639 3.761220 4.296756 21 H 3.271537 4.577707 4.905970 2.865586 2.862905 22 H 2.576265 4.087907 6.376372 2.718969 3.307067 23 O 2.582383 0.998391 6.451903 3.764086 4.982412 24 H 2.999016 1.551060 6.196500 4.285355 5.384649 25 H 3.118985 2.022522 5.590253 2.929685 3.942241 26 O 3.648145 2.865904 5.163261 2.628999 3.382143 27 H 4.114315 3.339365 5.973406 2.986564 3.750866 28 H 2.795161 2.816839 4.807450 0.987696 1.959496 16 17 18 19 20 16 H 0.000000 17 H 1.786178 0.000000 18 H 1.792284 1.790068 0.000000 19 C 4.260966 2.921525 3.471003 0.000000 20 H 5.351344 3.965375 4.437699 1.099851 0.000000 21 H 3.928377 2.397672 2.923356 1.097111 1.785775 22 H 4.197876 2.857278 3.869059 1.097334 1.786448 23 O 5.456220 5.729133 5.112747 4.747535 5.162336 24 H 5.930827 6.146346 5.325114 5.013043 5.315298 25 H 4.182394 4.868878 4.080706 4.783184 5.489850 26 O 3.426287 4.398990 3.527786 4.910465 5.754144 27 H 3.573295 4.721071 4.103462 5.437766 6.321068 28 H 2.322847 2.855924 2.380430 3.466564 4.429061 21 22 23 24 25 21 H 0.000000 22 H 1.801615 0.000000 23 O 5.428657 5.028146 0.000000 24 H 5.627094 5.472589 0.962702 0.000000 25 H 5.215885 5.008457 1.634676 2.154805 0.000000 26 O 5.168720 5.093850 2.620453 3.083689 0.994505 27 H 5.744318 5.441617 3.048731 3.679463 1.550301 28 H 3.669228 3.573837 3.138501 3.663042 2.032014 26 27 28 26 O 0.000000 27 H 0.963045 0.000000 28 H 1.642051 2.084681 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0247995 0.7275816 0.5886304 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 640.6542453864 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 640.6343704060 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6414 LenP2D= 16774. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 2.62D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= -0.001546 0.000238 -0.001126 Rot= 1.000000 0.000074 0.000147 0.000102 Ang= 0.02 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11952048. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1978. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 970 332. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1978. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 970 332. Error on total polarization charges = 0.00740 SCF Done: E(RwB97XD) = -576.895033735 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6414 LenP2D= 16774. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002401652 -0.000967259 -0.003943961 2 8 -0.000136472 -0.000036768 -0.000314803 3 6 -0.000096264 -0.000030801 -0.000092515 4 1 -0.000085017 -0.000085138 -0.000015673 5 1 -0.000057078 0.000130178 -0.000045143 6 1 -0.000081342 -0.000104837 -0.000042545 7 6 -0.001124206 -0.000152740 -0.001089399 8 1 0.001838522 0.000542415 -0.001858267 9 1 -0.001848841 -0.000152105 0.000317469 10 1 -0.001701673 -0.000196544 0.000902018 11 8 -0.001685728 -0.000691481 -0.002548731 12 1 -0.001136176 0.002376470 -0.001073022 13 1 0.000126519 0.000105639 -0.000139371 14 8 0.000622548 -0.000462600 0.004262072 15 6 0.001191652 -0.000434780 0.002225241 16 1 0.002922973 -0.001916605 0.002066815 17 1 0.001773069 -0.000726751 0.001503575 18 1 0.000289881 0.000333235 0.001321336 19 6 -0.000973204 -0.000840972 -0.001579587 20 1 -0.000764732 -0.004000719 -0.000451601 21 1 0.000022049 0.000874817 -0.000576954 22 1 -0.000273532 0.000025834 -0.000922172 23 8 -0.000013728 0.001596254 -0.000793386 24 1 -0.000643407 0.001310544 -0.001136412 25 1 0.001503891 0.001465647 0.000555678 26 8 0.001269916 0.001735173 0.000645676 27 1 0.000485615 0.001282492 0.000535488 28 1 0.000976418 -0.000978598 0.002288176 ------------------------------------------------------------------- Cartesian Forces: Max 0.004262072 RMS 0.001361148 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 40 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09998 NET REACTION COORDINATE UP TO THIS POINT = 1.59924 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.616213 -0.713735 -0.598226 2 8 0 2.920113 -0.550592 -0.389488 3 6 0 2.827751 0.853989 -0.431525 4 1 0 3.769767 1.344899 -0.126303 5 1 0 2.555101 1.226213 -1.435022 6 1 0 2.035169 1.163141 0.265220 7 6 0 -0.380736 -0.299099 -1.358631 8 1 0 -0.619995 -0.483749 -2.418290 9 1 0 -0.171571 0.770604 -1.236517 10 1 0 0.522211 -0.872719 -1.109519 11 8 0 -2.554487 0.061498 -0.428847 12 1 0 -2.221279 1.626948 -0.510047 13 1 0 3.534216 -0.838918 -1.071173 14 8 0 -0.684072 -0.465751 1.415306 15 6 0 0.427141 -1.247249 1.741283 16 1 0 0.856987 -0.928376 2.704623 17 1 0 0.087455 -2.288903 1.841278 18 1 0 1.220110 -1.209853 0.972925 19 6 0 -1.839245 -2.182170 -0.375297 20 1 0 -2.399122 -2.528861 -1.256544 21 1 0 -0.911095 -2.761915 -0.297459 22 1 0 -2.458669 -2.332252 0.517897 23 8 0 -1.912294 2.573645 -0.471109 24 1 0 -1.526937 2.736532 -1.338277 25 1 0 -0.713570 2.369837 0.633956 26 8 0 -0.016072 2.083855 1.281146 27 1 0 -0.322678 2.414179 2.132298 28 1 0 -0.407987 0.478804 1.346342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.544055 0.000000 3 C 4.715333 1.408242 0.000000 4 H 5.785280 2.093817 1.105237 0.000000 5 H 4.675841 2.093660 1.104488 1.789482 0.000000 6 H 4.195330 2.036824 1.099643 1.787500 1.779081 7 C 1.508822 3.449361 3.533203 4.631202 3.309312 8 H 2.087577 4.080792 4.198063 5.278936 3.737916 9 H 2.167411 3.467207 3.106589 4.134796 2.771592 10 H 2.204440 2.524310 2.959174 4.053537 2.940086 11 O 1.228835 5.508851 5.440269 6.460251 5.336369 12 H 2.419231 5.584812 5.108457 6.009945 4.881595 13 H 5.173613 0.961743 1.942724 2.391093 2.314264 14 O 2.232643 4.031703 4.181555 5.048931 4.634583 15 C 3.151703 3.352674 3.859951 4.623879 4.553585 16 H 4.131779 3.738012 4.110494 4.654698 4.966136 17 H 3.366722 4.002748 4.748960 5.534918 5.401801 18 H 3.280148 2.276138 2.969248 3.773038 3.676251 19 C 1.501912 5.031275 5.567968 6.630477 5.661304 20 H 2.083509 5.741044 6.280488 7.371476 6.219064 21 H 2.186937 4.424541 5.203047 6.229421 5.404972 22 H 2.138939 5.738375 6.244980 7.261533 6.450927 23 O 3.303134 5.754969 5.042500 5.823618 4.764695 24 H 3.529871 5.610850 4.830060 5.608975 4.353557 25 H 3.441141 4.772839 3.996749 4.661416 4.033950 26 O 3.730818 4.283984 3.540218 4.106038 3.837193 27 H 4.348890 5.066060 4.351159 4.795075 4.734833 28 H 2.581337 3.892173 3.711007 4.513583 4.132130 6 7 8 9 10 6 H 0.000000 7 C 3.257550 0.000000 8 H 4.118661 1.101916 0.000000 9 H 2.697962 1.096780 1.780751 0.000000 10 H 2.885078 1.098368 1.780117 1.788288 0.000000 11 O 4.770774 2.391594 2.827974 2.614087 3.286662 12 H 4.351265 2.795952 3.265049 2.337175 3.759580 13 H 2.835724 3.962434 4.381590 4.043607 3.012438 14 O 3.371982 2.795445 3.834174 2.970420 2.827629 15 C 3.251846 3.340826 4.356773 3.646571 2.876870 16 H 3.422462 4.293947 5.350085 4.413281 3.829210 17 H 4.265462 3.797096 4.680063 4.347471 3.301786 18 H 2.606966 2.971251 3.926009 3.277288 2.222002 19 C 5.158726 2.576849 2.923187 3.498815 2.798252 20 H 5.967377 3.009343 2.949141 3.981062 3.361341 21 H 4.939954 2.733648 3.126133 3.729265 2.506565 22 H 5.698790 3.460184 3.926688 4.235151 3.696534 23 O 4.256074 3.374317 3.848273 2.620481 4.267529 24 H 4.211337 3.244880 3.515563 2.390030 4.156685 25 H 3.024508 3.347297 4.179463 2.519915 3.883430 26 O 2.467268 3.574894 4.543472 2.843841 3.840099 27 H 3.257379 4.421745 5.403169 3.751411 4.693284 28 H 2.757926 2.814738 3.891518 2.610019 2.953495 11 12 13 14 15 11 O 0.000000 12 H 1.602577 0.000000 13 H 6.188347 6.286579 0.000000 14 O 2.679056 3.232550 4.910783 0.000000 15 C 3.913104 4.510390 4.210767 1.397066 0.000000 16 H 4.736732 5.132202 4.629492 2.061849 1.102031 17 H 4.202108 5.117897 4.739725 2.024992 1.100195 18 H 4.222425 4.699979 3.109826 2.091721 1.104795 19 C 2.355522 3.830599 5.582351 2.736198 3.238903 20 H 2.723818 4.226066 6.172096 3.786371 4.314772 21 H 3.269505 4.585182 4.904828 2.873582 2.870811 22 H 2.575955 4.097352 6.377293 2.727337 3.316897 23 O 2.593276 0.996606 6.455241 3.782198 4.996685 24 H 3.006447 1.548952 6.202456 4.306653 5.401168 25 H 3.137985 2.033177 5.589925 2.941418 3.951039 26 O 3.668453 2.877511 5.165323 2.639074 3.391816 27 H 4.132256 3.347596 5.976663 2.989763 3.757816 28 H 2.816540 2.837683 4.808507 0.986490 1.957722 16 17 18 19 20 16 H 0.000000 17 H 1.785659 0.000000 18 H 1.791610 1.789216 0.000000 19 C 4.281071 2.938838 3.481774 0.000000 20 H 5.371651 3.979591 4.450747 1.100115 0.000000 21 H 3.937064 2.407288 2.926568 1.097099 1.785605 22 H 4.212625 2.869837 3.873015 1.097273 1.786293 23 O 5.478900 5.743736 5.119770 4.757341 5.185506 24 H 5.954804 6.162048 5.334967 5.021801 5.337766 25 H 4.199110 4.878845 4.082670 4.796509 5.514736 26 O 3.444134 4.409703 3.531524 4.926127 5.778923 27 H 3.590521 4.729893 4.105843 5.451095 6.342674 28 H 2.329215 2.854930 2.375226 3.477545 4.448110 21 22 23 24 25 21 H 0.000000 22 H 1.801222 0.000000 23 O 5.431460 5.034331 0.000000 24 H 5.629874 5.477780 0.962814 0.000000 25 H 5.219332 5.016820 1.643059 2.164655 0.000000 26 O 5.174413 5.104002 2.627917 3.093554 0.993552 27 H 5.748209 5.449528 3.054511 3.687688 1.549126 28 H 3.668441 3.576822 3.155064 3.681924 2.043742 26 27 28 26 O 0.000000 27 H 0.963110 0.000000 28 H 1.653493 2.090618 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0174824 0.7242458 0.5867466 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 639.1854798278 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 639.1656710301 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6413 LenP2D= 16762. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 2.66D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= -0.001524 0.000134 -0.001073 Rot= 1.000000 0.000070 0.000145 0.000099 Ang= 0.02 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12024012. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2002. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 496 319. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2002. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 522 315. Error on total polarization charges = 0.00740 SCF Done: E(RwB97XD) = -576.896231400 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6413 LenP2D= 16762. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001949577 -0.000909189 -0.003267423 2 8 -0.000149137 -0.000037347 -0.000321516 3 6 -0.000102930 -0.000029914 -0.000096220 4 1 -0.000090963 -0.000092151 -0.000014633 5 1 -0.000064344 0.000135271 -0.000046202 6 1 -0.000090305 -0.000105384 -0.000045460 7 6 -0.001074223 -0.000168367 -0.001104532 8 1 0.001746472 0.000501117 -0.001675340 9 1 -0.001791865 -0.000142940 0.000274414 10 1 -0.001603240 -0.000147202 0.000837175 11 8 -0.001680853 -0.000613899 -0.002466821 12 1 -0.001016935 0.002106169 -0.001034900 13 1 0.000119189 0.000103074 -0.000138400 14 8 0.000492845 -0.000429200 0.003804899 15 6 0.001162302 -0.000437256 0.002118418 16 1 0.002714721 -0.001795170 0.001926102 17 1 0.001652395 -0.000663785 0.001404222 18 1 0.000278131 0.000322554 0.001277953 19 6 -0.000935779 -0.000810064 -0.001575291 20 1 -0.000655076 -0.003673203 -0.000396863 21 1 -0.000015675 0.000829662 -0.000547842 22 1 -0.000300390 0.000052410 -0.000916713 23 8 0.000088983 0.001451219 -0.000706113 24 1 -0.000635393 0.001311743 -0.001028721 25 1 0.001356825 0.001324733 0.000450256 26 8 0.001134057 0.001514051 0.000609672 27 1 0.000500550 0.001243332 0.000462521 28 1 0.000910213 -0.000840268 0.002217356 ------------------------------------------------------------------- Cartesian Forces: Max 0.003804899 RMS 0.001247427 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 40 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09998 NET REACTION COORDINATE UP TO THIS POINT = 1.69922 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.626035 -0.717602 -0.613734 2 8 0 2.919355 -0.550772 -0.391055 3 6 0 2.827230 0.853844 -0.431996 4 1 0 3.769311 1.344437 -0.126375 5 1 0 2.554769 1.226881 -1.435254 6 1 0 2.034712 1.162630 0.264985 7 6 0 -0.385544 -0.299726 -1.363111 8 1 0 -0.612076 -0.481580 -2.426257 9 1 0 -0.180020 0.769971 -1.235324 10 1 0 0.514927 -0.873331 -1.105654 11 8 0 -2.561618 0.058250 -0.440254 12 1 0 -2.225824 1.636731 -0.514981 13 1 0 3.534775 -0.838427 -1.071848 14 8 0 -0.681538 -0.467696 1.432853 15 6 0 0.432300 -1.249155 1.750967 16 1 0 0.869521 -0.936653 2.713700 17 1 0 0.095147 -2.292088 1.847858 18 1 0 1.221565 -1.208360 0.978929 19 6 0 -1.843337 -2.185682 -0.381998 20 1 0 -2.402229 -2.545782 -1.258775 21 1 0 -0.911133 -2.758226 -0.299988 22 1 0 -2.460195 -2.332085 0.513497 23 8 0 -1.911783 2.580031 -0.474239 24 1 0 -1.529963 2.742888 -1.343090 25 1 0 -0.707175 2.375828 0.636052 26 8 0 -0.011032 2.090665 1.283831 27 1 0 -0.320238 2.420161 2.134419 28 1 0 -0.403872 0.474850 1.356843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.553898 0.000000 3 C 4.725890 1.408229 0.000000 4 H 5.796489 2.093871 1.105261 0.000000 5 H 4.683485 2.093639 1.104499 1.789440 0.000000 6 H 4.208145 2.036843 1.099644 1.787470 1.779157 7 C 1.508312 3.454023 3.538307 4.636336 3.313786 8 H 2.090229 4.076499 4.193956 5.274500 3.732270 9 H 2.165688 3.473223 3.113828 4.142100 2.779894 10 H 2.202262 2.529025 2.963729 4.058139 2.946266 11 O 1.227744 5.514924 5.447267 6.467879 5.341642 12 H 2.431538 5.592262 5.114015 6.014823 4.885585 13 H 5.182512 0.961751 1.942630 2.390360 2.314730 14 O 2.267829 4.037323 4.187551 5.052235 4.644493 15 C 3.179796 3.355807 3.863110 4.624584 4.559346 16 H 4.165045 3.740352 4.115083 4.655983 4.973405 17 H 3.391299 4.002632 4.749621 5.533660 5.404786 18 H 3.299431 2.278545 2.970110 3.772198 3.679145 19 C 1.502059 5.035499 5.572738 6.635428 5.665534 20 H 2.088252 5.749109 6.291920 7.382685 6.231850 21 H 2.184874 4.421966 5.199984 6.226439 5.402072 22 H 2.138464 5.738540 6.245075 7.261748 6.450870 23 O 3.312928 5.757495 5.043784 5.824306 4.764940 24 H 3.537821 5.617028 4.835671 5.614122 4.357959 25 H 3.460574 4.771966 3.993642 4.656607 4.031211 26 O 3.754378 4.285978 3.539706 4.103234 3.837040 27 H 4.370698 5.069460 4.352745 4.795079 4.736259 28 H 2.607450 3.892414 3.712627 4.513488 4.137017 6 7 8 9 10 6 H 0.000000 7 C 3.262947 0.000000 8 H 4.117245 1.102120 0.000000 9 H 2.703728 1.096732 1.780836 0.000000 10 H 2.886786 1.098251 1.779775 1.788912 0.000000 11 O 4.779463 2.390629 2.834843 2.609730 3.282641 12 H 4.357210 2.802824 3.277865 2.335697 3.763113 13 H 2.835762 3.967863 4.377001 4.051342 3.020238 14 O 3.376373 2.816601 3.859761 2.983707 2.835505 15 C 3.254624 3.356750 4.373682 3.656466 2.882422 16 H 3.429412 4.312917 5.368555 4.428193 3.836302 17 H 4.266436 3.809316 4.695334 4.354071 3.303380 18 H 2.606246 2.982208 3.935193 3.283466 2.226447 19 C 5.164208 2.577707 2.932398 3.497238 2.794164 20 H 5.980017 3.020376 2.971294 3.991613 3.366057 21 H 4.936630 2.729597 3.129469 3.722574 2.497114 22 H 5.699033 3.457791 3.934725 4.228513 3.687948 23 O 4.257969 3.378239 3.856563 2.618124 4.267707 24 H 4.217822 3.250784 3.523204 2.392982 4.161129 25 H 3.021172 3.355397 4.189459 2.521650 3.883827 26 O 2.466650 3.586159 4.554389 2.849374 3.843377 27 H 3.259134 4.431114 5.413413 3.754725 4.694962 28 H 2.758965 2.828154 3.907679 2.618499 2.953925 11 12 13 14 15 11 O 0.000000 12 H 1.615532 0.000000 13 H 6.194267 6.294522 0.000000 14 O 2.705522 3.256914 4.918157 0.000000 15 C 3.933739 4.530836 4.214538 1.397323 0.000000 16 H 4.765498 5.160217 4.630724 2.065496 1.102577 17 H 4.221131 5.138631 4.740132 2.025802 1.100349 18 H 4.234484 4.712833 3.113435 2.091992 1.104829 19 C 2.356810 3.843803 5.587045 2.755892 3.256554 20 H 2.734294 4.251794 6.180454 3.811047 4.332936 21 H 3.267463 4.592416 4.903824 2.881316 2.878979 22 H 2.575584 4.106604 6.378400 2.735833 3.327250 23 O 2.604384 0.995036 6.458172 3.799887 5.010881 24 H 3.014416 1.547117 6.208942 4.328225 5.418493 25 H 3.157303 2.043878 5.589499 2.953164 3.960043 26 O 3.688993 2.889132 5.167354 2.648962 3.401347 27 H 4.151065 3.356239 5.979939 2.993735 3.765266 28 H 2.838834 2.858881 4.810008 0.985529 1.956198 16 17 18 19 20 16 H 0.000000 17 H 1.785089 0.000000 18 H 1.790863 1.788385 0.000000 19 C 4.301514 2.956569 3.492980 0.000000 20 H 5.392050 3.994047 4.464067 1.100349 0.000000 21 H 3.946032 2.417255 2.930207 1.097059 1.785434 22 H 4.227899 2.883035 3.877466 1.097205 1.786049 23 O 5.501424 5.758250 5.126546 4.767097 5.208645 24 H 5.979472 6.178520 5.345562 5.031173 5.360782 25 H 4.216055 4.888929 4.084606 4.809851 5.539478 26 O 3.461872 4.420173 3.534944 4.941607 5.803387 27 H 3.608226 4.739193 4.108342 5.464977 6.364670 28 H 2.335580 2.854130 2.370245 3.489134 4.467560 21 22 23 24 25 21 H 0.000000 22 H 1.800818 0.000000 23 O 5.434027 5.040363 0.000000 24 H 5.633229 5.483393 0.962918 0.000000 25 H 5.222670 5.025191 1.650917 2.174561 0.000000 26 O 5.179808 5.113955 2.634984 3.103749 0.992748 27 H 5.752494 5.458081 3.060011 3.696032 1.548156 28 H 3.668130 3.580304 3.171505 3.701582 2.055541 26 27 28 26 O 0.000000 27 H 0.963159 0.000000 28 H 1.664486 2.096629 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0102978 0.7209649 0.5848983 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 637.7401200563 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 637.7203800022 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6412 LenP2D= 16743. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 2.69D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= -0.001487 0.000004 -0.001120 Rot= 1.000000 0.000060 0.000145 0.000100 Ang= 0.02 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12096192. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1999. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2000 1445. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1999. Iteration 1 A^-1*A deviation from orthogonality is 1.35D-15 for 1996 1500. Error on total polarization charges = 0.00740 SCF Done: E(RwB97XD) = -576.897315498 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6412 LenP2D= 16743. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001710964 -0.000804245 -0.002830057 2 8 -0.000160656 -0.000037170 -0.000324577 3 6 -0.000109215 -0.000028738 -0.000097667 4 1 -0.000097232 -0.000098713 -0.000013445 5 1 -0.000072549 0.000138862 -0.000047236 6 1 -0.000100037 -0.000105295 -0.000050642 7 6 -0.000962252 -0.000152422 -0.000993095 8 1 0.001579350 0.000433594 -0.001456616 9 1 -0.001696793 -0.000131223 0.000218161 10 1 -0.001444416 -0.000090167 0.000757534 11 8 -0.001521555 -0.000546833 -0.002276698 12 1 -0.000891221 0.001829505 -0.000986029 13 1 0.000108582 0.000099331 -0.000135388 14 8 0.000521281 -0.000420745 0.003354993 15 6 0.001049285 -0.000404606 0.001925991 16 1 0.002407225 -0.001619510 0.001745194 17 1 0.001515257 -0.000613756 0.001302737 18 1 0.000286238 0.000300071 0.001219405 19 6 -0.000841485 -0.000749561 -0.001433147 20 1 -0.000535208 -0.003265009 -0.000369759 21 1 -0.000045466 0.000732430 -0.000502910 22 1 -0.000327659 0.000035619 -0.000887059 23 8 0.000153347 0.001272739 -0.000629959 24 1 -0.000620685 0.001304451 -0.000923916 25 1 0.001241444 0.001164721 0.000381837 26 8 0.000989820 0.001310577 0.000552997 27 1 0.000507718 0.001212453 0.000399835 28 1 0.000777845 -0.000766362 0.002099515 ------------------------------------------------------------------- Cartesian Forces: Max 0.003354993 RMS 0.001122770 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 40 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09998 NET REACTION COORDINATE UP TO THIS POINT = 1.79919 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.635534 -0.721416 -0.628619 2 8 0 2.918442 -0.550971 -0.392819 3 6 0 2.826606 0.853687 -0.432532 4 1 0 3.768766 1.343887 -0.126446 5 1 0 2.554354 1.227647 -1.435518 6 1 0 2.034142 1.162060 0.264694 7 6 0 -0.390378 -0.300371 -1.367549 8 1 0 -0.604150 -0.479540 -2.433990 9 1 0 -0.188912 0.769369 -1.234290 10 1 0 0.507680 -0.873708 -1.101741 11 8 0 -2.568808 0.055029 -0.451922 12 1 0 -2.230208 1.646219 -0.520250 13 1 0 3.535344 -0.837900 -1.072589 14 8 0 -0.678790 -0.469894 1.449936 15 6 0 0.437586 -1.251208 1.760761 16 1 0 0.881821 -0.944905 2.722891 17 1 0 0.103015 -2.295386 1.854660 18 1 0 1.223295 -1.206853 0.985319 19 6 0 -1.847447 -2.189230 -0.388773 20 1 0 -2.405057 -2.562485 -1.261140 21 1 0 -0.911323 -2.754640 -0.302549 22 1 0 -2.462047 -2.332018 0.508769 23 8 0 -1.910942 2.586214 -0.477329 24 1 0 -1.533268 2.749931 -1.347939 25 1 0 -0.700671 2.381692 0.638015 26 8 0 -0.006079 2.097218 1.286617 27 1 0 -0.317475 2.426711 2.136451 28 1 0 -0.399960 0.470862 1.367882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.563261 0.000000 3 C 4.736042 1.408217 0.000000 4 H 5.807247 2.093918 1.105283 0.000000 5 H 4.690959 2.093625 1.104512 1.789407 0.000000 6 H 4.220428 2.036856 1.099644 1.787448 1.779225 7 C 1.507883 3.458495 3.543317 4.641379 3.318269 8 H 2.093233 4.071872 4.189680 5.269918 3.726604 9 H 2.163792 3.479515 3.121422 4.149772 2.788551 10 H 2.200092 2.533477 2.968022 4.062464 2.952283 11 O 1.226820 5.520927 5.454238 6.475487 5.346894 12 H 2.443578 5.599328 5.119293 6.019483 4.889268 13 H 5.191210 0.961761 1.942538 2.389533 2.315286 14 O 2.301959 4.042573 4.193251 5.055248 4.654106 15 C 3.207435 3.359001 3.866334 4.625239 4.565263 16 H 4.197576 3.743081 4.119929 4.657439 4.980934 17 H 3.415642 4.002596 4.750354 5.532343 5.407966 18 H 3.318636 2.281002 2.970982 3.771170 3.682249 19 C 1.502302 5.039604 5.577458 6.640300 5.669795 20 H 2.093271 5.756719 6.302945 7.393467 6.244298 21 H 2.182843 4.419435 5.197022 6.223518 5.399366 22 H 2.137945 5.738872 6.245367 7.262149 6.451026 23 O 3.322523 5.759516 5.044603 5.824567 4.764735 24 H 3.546566 5.623694 4.841716 5.619660 4.362759 25 H 3.479599 4.770861 3.990307 4.651592 4.028218 26 O 3.777293 4.287917 3.539202 4.100453 3.836924 27 H 4.392447 5.072963 4.354230 4.794849 4.737521 28 H 2.633284 3.893071 3.714670 4.513697 4.142432 6 7 8 9 10 6 H 0.000000 7 C 3.268213 0.000000 8 H 4.115620 1.102314 0.000000 9 H 2.709821 1.096673 1.780864 0.000000 10 H 2.888180 1.098124 1.779444 1.789557 0.000000 11 O 4.788131 2.389610 2.841520 2.605050 3.278657 12 H 4.362938 2.809288 3.290184 2.333582 3.766191 13 H 2.835802 3.973315 4.372328 4.059501 3.028016 14 O 3.380543 2.837277 3.884655 2.996802 2.842857 15 C 3.257464 3.372824 4.390515 3.666820 2.888138 16 H 3.436550 4.331929 5.386844 4.443477 3.843548 17 H 4.267456 3.821800 4.710616 4.361142 3.305334 18 H 2.605479 2.993599 3.944644 3.290357 2.231347 19 C 5.169613 2.578534 2.941384 3.495561 2.790259 20 H 5.992235 3.031074 2.992908 4.001658 3.370669 21 H 4.933363 2.725627 3.132647 3.716001 2.488008 22 H 5.699462 3.455426 3.942497 4.221848 3.679631 23 O 4.259402 3.381861 3.864593 2.615206 4.267399 24 H 4.224729 3.257442 3.531607 2.396421 4.166155 25 H 3.017627 3.363337 4.199188 2.523293 3.883877 26 O 2.466040 3.597321 4.565116 2.855097 3.846376 27 H 3.260816 4.440755 5.423781 3.758351 4.696758 28 H 2.760368 2.842090 3.924180 2.627727 2.954779 11 12 13 14 15 11 O 0.000000 12 H 1.628252 0.000000 13 H 6.200260 6.302183 0.000000 14 O 2.732174 3.281229 4.925189 0.000000 15 C 3.954822 4.551397 4.218389 1.397626 0.000000 16 H 4.794386 5.188122 4.632310 2.069192 1.103114 17 H 4.240685 5.159493 4.740668 2.026683 1.100483 18 H 4.247122 4.725826 3.117160 2.092105 1.104815 19 C 2.358187 3.856742 5.591792 2.775379 3.274409 20 H 2.744636 4.276993 6.188546 3.835214 4.351086 21 H 3.265548 4.599392 4.903030 2.888831 2.887406 22 H 2.575328 4.115701 6.379795 2.744688 3.338189 23 O 2.615403 0.993662 6.460722 3.817375 5.024982 24 H 3.022861 1.545631 6.216043 4.350347 5.436672 25 H 3.176674 2.054746 5.588897 2.965002 3.969150 26 O 3.709532 2.900847 5.169376 2.658811 3.410808 27 H 4.170497 3.365379 5.983297 2.998695 3.773374 28 H 2.861556 2.880332 4.812003 0.984632 1.954831 16 17 18 19 20 16 H 0.000000 17 H 1.784422 0.000000 18 H 1.790077 1.787648 0.000000 19 C 4.322002 2.974653 3.504661 0.000000 20 H 5.412267 4.008737 4.477639 1.100578 0.000000 21 H 3.955223 2.427622 2.934424 1.097019 1.785234 22 H 4.243568 2.896948 3.882633 1.097133 1.785760 23 O 5.523562 5.772714 5.133239 4.776687 5.231406 24 H 6.004676 6.195910 5.357133 5.041232 5.384172 25 H 4.232876 4.899102 4.086554 4.823144 5.563866 26 O 3.479334 4.430524 3.538224 4.956934 5.827434 27 H 3.626296 4.749150 4.111188 5.479460 6.386994 28 H 2.341668 2.853431 2.365595 3.501021 4.487022 21 22 23 24 25 21 H 0.000000 22 H 1.800442 0.000000 23 O 5.436406 5.046297 0.000000 24 H 5.637372 5.489645 0.963018 0.000000 25 H 5.225987 5.033707 1.658487 2.184682 0.000000 26 O 5.185117 5.123959 2.641803 3.114358 0.992002 27 H 5.757411 5.467544 3.065359 3.704538 1.547312 28 H 3.668201 3.584190 3.187881 3.722127 2.067463 26 27 28 26 O 0.000000 27 H 0.963198 0.000000 28 H 1.675344 2.103057 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 1.0032422 0.7177421 0.5830891 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 636.3220710356 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 636.3024023231 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6411 LenP2D= 16720. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 2.72D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= -0.001420 -0.000117 -0.001177 Rot= 1.000000 0.000047 0.000139 0.000100 Ang= 0.02 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12144432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 1986. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1868 706. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 1986. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 1980 35. Error on total polarization charges = 0.00740 SCF Done: E(RwB97XD) = -576.898288779 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6411 LenP2D= 16720. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001496567 -0.000716184 -0.002520003 2 8 -0.000170860 -0.000036612 -0.000325158 3 6 -0.000114576 -0.000026432 -0.000097848 4 1 -0.000103297 -0.000103980 -0.000011961 5 1 -0.000079703 0.000141072 -0.000047732 6 1 -0.000106285 -0.000103259 -0.000055414 7 6 -0.000849667 -0.000138635 -0.000871815 8 1 0.001391248 0.000356906 -0.001231731 9 1 -0.001586636 -0.000112024 0.000159771 10 1 -0.001266658 -0.000031050 0.000678421 11 8 -0.001357157 -0.000456932 -0.002055230 12 1 -0.000764528 0.001552339 -0.000944109 13 1 0.000096207 0.000094727 -0.000131817 14 8 0.000544182 -0.000428805 0.003008234 15 6 0.000954667 -0.000390588 0.001716038 16 1 0.002071067 -0.001416618 0.001564543 17 1 0.001382661 -0.000560119 0.001205978 18 1 0.000313332 0.000261513 0.001148535 19 6 -0.000745867 -0.000669076 -0.001282741 20 1 -0.000417934 -0.002832992 -0.000351912 21 1 -0.000080862 0.000623509 -0.000458840 22 1 -0.000351795 0.000007907 -0.000838904 23 8 0.000188292 0.001082363 -0.000564615 24 1 -0.000606601 0.001278162 -0.000816271 25 1 0.001127432 0.001001973 0.000323991 26 8 0.000867575 0.001119368 0.000506104 27 1 0.000507709 0.001185832 0.000341793 28 1 0.000654621 -0.000682366 0.001952697 ------------------------------------------------------------------- Cartesian Forces: Max 0.003008234 RMS 0.001002465 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 40 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09997 NET REACTION COORDINATE UP TO THIS POINT = 1.89917 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.644794 -0.725178 -0.643231 2 8 0 2.917352 -0.551187 -0.394797 3 6 0 2.825873 0.853523 -0.433140 4 1 0 3.768126 1.343242 -0.126515 5 1 0 2.553847 1.228521 -1.435816 6 1 0 2.033464 1.161437 0.264345 7 6 0 -0.395178 -0.301020 -1.371926 8 1 0 -0.596348 -0.477715 -2.441388 9 1 0 -0.198221 0.768834 -1.233487 10 1 0 0.500600 -0.873783 -1.097804 11 8 0 -2.575948 0.051936 -0.463761 12 1 0 -2.234369 1.655202 -0.525937 13 1 0 3.535908 -0.837339 -1.073406 14 8 0 -0.675801 -0.472346 1.467011 15 6 0 0.443060 -1.253424 1.770648 16 1 0 0.893725 -0.952981 2.732182 17 1 0 0.111086 -2.298794 1.861729 18 1 0 1.225393 -1.205406 0.992053 19 6 0 -1.851577 -2.192730 -0.395604 20 1 0 -2.407575 -2.578677 -1.263712 21 1 0 -0.911757 -2.751239 -0.305181 22 1 0 -2.464246 -2.332063 0.503734 23 8 0 -1.909856 2.592029 -0.480388 24 1 0 -1.536886 2.757640 -1.352770 25 1 0 -0.694074 2.387303 0.639871 26 8 0 -0.001186 2.103493 1.289515 27 1 0 -0.314374 2.433902 2.138371 28 1 0 -0.396244 0.466822 1.379404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.572217 0.000000 3 C 4.745872 1.408208 0.000000 4 H 5.817651 2.093957 1.105298 0.000000 5 H 4.698268 2.093614 1.104527 1.789386 0.000000 6 H 4.232327 2.036862 1.099639 1.787421 1.779282 7 C 1.507464 3.462689 3.548162 4.646261 3.322699 8 H 2.096150 4.066943 4.185314 5.265278 3.721042 9 H 2.161724 3.486065 3.129356 4.157792 2.797522 10 H 2.198053 2.537514 2.971911 4.066365 2.957999 11 O 1.226036 5.526740 5.461058 6.482938 5.352014 12 H 2.455110 5.605852 5.124192 6.023852 4.892541 13 H 5.199741 0.961772 1.942449 2.388611 2.315937 14 O 2.335807 4.047628 4.198836 5.058080 4.663688 15 C 3.234964 3.362202 3.869587 4.625794 4.571311 16 H 4.229584 3.746264 4.125034 4.659073 4.988703 17 H 3.440088 4.002644 4.751167 5.530956 5.411361 18 H 3.338075 2.283436 2.971851 3.769920 3.685558 19 C 1.502594 5.043545 5.582079 6.645041 5.674043 20 H 2.098163 5.763729 6.313384 7.403644 6.256203 21 H 2.180950 4.417050 5.194282 6.220772 5.396966 22 H 2.137547 5.739378 6.245882 7.262750 6.451424 23 O 3.331762 5.760996 5.044974 5.824446 4.764100 24 H 3.555997 5.630834 4.848201 5.625600 4.367975 25 H 3.498251 4.769450 3.986710 4.646357 4.024952 26 O 3.799781 4.289766 3.538676 4.097662 3.836822 27 H 4.414422 5.076588 4.355619 4.794377 4.738613 28 H 2.659096 3.894104 3.717108 4.514187 4.148336 6 7 8 9 10 6 H 0.000000 7 C 3.273296 0.000000 8 H 4.113846 1.102471 0.000000 9 H 2.716257 1.096606 1.780847 0.000000 10 H 2.889159 1.098007 1.779153 1.790238 0.000000 11 O 4.796646 2.388535 2.847869 2.600002 3.274770 12 H 4.368381 2.815160 3.301727 2.330703 3.768668 13 H 2.835846 3.978717 4.367637 4.068063 3.035625 14 O 3.384637 2.857913 3.909211 3.010199 2.850149 15 C 3.260351 3.389025 4.407193 3.677716 2.894038 16 H 3.443833 4.350864 5.404815 4.459094 3.850923 17 H 4.268532 3.834570 4.725845 4.368795 3.307750 18 H 2.604704 3.005421 3.954339 3.298079 2.236694 19 C 5.174893 2.579316 2.949934 3.493780 2.786655 20 H 6.003851 3.041245 3.013553 4.010983 3.375155 21 H 4.930286 2.721832 3.135566 3.709690 2.479485 22 H 5.700109 3.453154 3.949860 4.215254 3.671759 23 O 4.260399 3.385089 3.872229 2.611685 4.266540 24 H 4.232060 3.264854 3.540795 2.400335 4.171762 25 H 3.013840 3.371015 4.208567 2.524833 3.883483 26 O 2.465410 3.608349 4.575642 2.861062 3.849059 27 H 3.262435 4.450675 5.434264 3.762362 4.698701 28 H 2.762124 2.856466 3.940894 2.637731 2.956029 11 12 13 14 15 11 O 0.000000 12 H 1.640429 0.000000 13 H 6.206228 6.309404 0.000000 14 O 2.759223 3.305667 4.932082 0.000000 15 C 3.976300 4.571984 4.222260 1.397902 0.000000 16 H 4.823125 5.215642 4.634329 2.072457 1.103590 17 H 4.260749 5.180366 4.741337 2.027537 1.100590 18 H 4.260340 4.738916 3.120909 2.092248 1.104790 19 C 2.359637 3.869121 5.596561 2.794908 3.292462 20 H 2.754704 4.301168 6.196246 3.859082 4.369182 21 H 3.263812 4.605948 4.902541 2.896497 2.896212 22 H 2.575262 4.124481 6.381490 2.754085 3.349770 23 O 2.626029 0.992486 6.462863 3.834795 5.038938 24 H 3.031637 1.544508 6.223759 4.373265 5.455692 25 H 3.195840 2.065814 5.588057 2.976925 3.978269 26 O 3.729915 2.912720 5.171356 2.668624 3.420196 27 H 4.190415 3.375099 5.986752 3.004602 3.782235 28 H 2.884527 2.901943 4.814451 0.983800 1.953650 16 17 18 19 20 16 H 0.000000 17 H 1.783655 0.000000 18 H 1.789349 1.787040 0.000000 19 C 4.342431 2.993134 3.516837 0.000000 20 H 5.432185 4.023725 4.491414 1.100772 0.000000 21 H 3.964729 2.438527 2.939358 1.096982 1.784945 22 H 4.259556 2.911630 3.888604 1.097080 1.785468 23 O 5.545067 5.787043 5.139882 4.785865 5.253334 24 H 6.030208 6.214205 5.369741 5.051868 5.407616 25 H 4.249278 4.909248 4.088513 4.836189 5.587545 26 O 3.496310 4.440739 3.541440 4.972033 5.850845 27 H 3.644597 4.759827 4.114547 5.494520 6.409493 28 H 2.347310 2.852832 2.361375 3.513099 4.506281 21 22 23 24 25 21 H 0.000000 22 H 1.800076 0.000000 23 O 5.438512 5.051982 0.000000 24 H 5.642338 5.496515 0.963112 0.000000 25 H 5.229256 5.042267 1.665839 2.195017 0.000000 26 O 5.190435 5.134031 2.648443 3.125373 0.991302 27 H 5.763116 5.477993 3.070581 3.713140 1.546559 28 H 3.668718 3.588479 3.204116 3.743486 2.079389 26 27 28 26 O 0.000000 27 H 0.963230 0.000000 28 H 1.686074 2.110010 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9963100 0.7145552 0.5813338 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 634.9287274342 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 634.9091326557 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6411 LenP2D= 16706. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 2.75D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= -0.001341 -0.000241 -0.001193 Rot= 1.000000 0.000035 0.000130 0.000099 Ang= 0.02 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12265452. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 2012. Iteration 1 A*A^-1 deviation from orthogonality is 1.59D-15 for 2012 1454. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2021. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 1786 381. Error on total polarization charges = 0.00740 SCF Done: E(RwB97XD) = -576.899155390 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6411 LenP2D= 16706. LDataN: DoStor=T MaxTD1= 5 Len= 102 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 29 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=733301564. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 81 vectors produced by pass 0 Test12= 9.41D-15 1.15D-09 XBig12= 9.71D-02 6.07D-02. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.41D-15 1.15D-09 XBig12= 2.42D-02 5.66D-02. 81 vectors produced by pass 2 Test12= 9.41D-15 1.15D-09 XBig12= 5.11D-04 4.01D-03. 81 vectors produced by pass 3 Test12= 9.41D-15 1.15D-09 XBig12= 3.48D-06 2.13D-04. 81 vectors produced by pass 4 Test12= 9.41D-15 1.15D-09 XBig12= 1.78D-08 1.02D-05. 81 vectors produced by pass 5 Test12= 9.41D-15 1.15D-09 XBig12= 8.32D-11 9.29D-07. 54 vectors produced by pass 6 Test12= 9.41D-15 1.15D-09 XBig12= 3.57D-13 7.92D-08. 6 vectors produced by pass 7 Test12= 9.41D-15 1.15D-09 XBig12= 1.38D-15 3.76D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 546 with 87 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6411 LenP2D= 16706. LDataN: DoStor=T MaxTD1= 6 Len= 172 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001308040 -0.000632597 -0.002245641 2 8 -0.000179816 -0.000035422 -0.000323498 3 6 -0.000118754 -0.000023856 -0.000097661 4 1 -0.000106925 -0.000107719 -0.000010640 5 1 -0.000084631 0.000142727 -0.000047560 6 1 -0.000109106 -0.000098461 -0.000057584 7 6 -0.000743862 -0.000122826 -0.000768338 8 1 0.001212123 0.000278517 -0.001037099 9 1 -0.001472314 -0.000090428 0.000099034 10 1 -0.001094807 0.000025437 0.000603623 11 8 -0.001214547 -0.000398917 -0.001863251 12 1 -0.000624731 0.001317987 -0.000899391 13 1 0.000082184 0.000089476 -0.000127894 14 8 0.000558921 -0.000416366 0.002754838 15 6 0.000877722 -0.000376094 0.001537500 16 1 0.001775144 -0.001218662 0.001409412 17 1 0.001259693 -0.000512359 0.001109727 18 1 0.000332914 0.000221673 0.001072934 19 6 -0.000662435 -0.000580494 -0.001146560 20 1 -0.000324783 -0.002420534 -0.000350927 21 1 -0.000116943 0.000519196 -0.000424883 22 1 -0.000369258 -0.000008715 -0.000791005 23 8 0.000196203 0.000885278 -0.000509562 24 1 -0.000594316 0.001232842 -0.000707882 25 1 0.001016111 0.000839716 0.000275058 26 8 0.000757220 0.000931516 0.000458625 27 1 0.000502602 0.001156521 0.000286259 28 1 0.000554431 -0.000597436 0.001802366 ------------------------------------------------------------------- Cartesian Forces: Max 0.002754838 RMS 0.000894914 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 40 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09997 NET REACTION COORDINATE UP TO THIS POINT = 1.99914 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.653859 -0.728893 -0.657815 2 8 0 2.916079 -0.551415 -0.396968 3 6 0 2.825041 0.853358 -0.433811 4 1 0 3.767404 1.342504 -0.126584 5 1 0 2.553261 1.229501 -1.436142 6 1 0 2.032705 1.160787 0.263954 7 6 0 -0.399890 -0.301653 -1.376282 8 1 0 -0.588748 -0.476173 -2.448396 9 1 0 -0.207820 0.768371 -1.233030 10 1 0 0.493780 -0.873497 -1.093913 11 8 0 -2.583120 0.048889 -0.475877 12 1 0 -2.238132 1.663535 -0.531947 13 1 0 3.536436 -0.836757 -1.074287 14 8 0 -0.672454 -0.474847 1.484833 15 6 0 0.448777 -1.255764 1.780683 16 1 0 0.905263 -0.960766 2.741568 17 1 0 0.119268 -2.302249 1.868953 18 1 0 1.227779 -1.204027 0.999025 19 6 0 -1.855710 -2.196103 -0.402490 20 1 0 -2.409804 -2.594026 -1.266525 21 1 0 -0.912515 -2.748099 -0.307951 22 1 0 -2.466769 -2.332135 0.498424 23 8 0 -1.908624 2.597339 -0.483391 24 1 0 -1.540805 2.765860 -1.357467 25 1 0 -0.687502 2.392468 0.641604 26 8 0 0.003558 2.109272 1.292451 27 1 0 -0.310956 2.441636 2.140102 28 1 0 -0.392639 0.462884 1.391279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.580816 0.000000 3 C 4.755444 1.408202 0.000000 4 H 5.827777 2.093989 1.105305 0.000000 5 H 4.705417 2.093604 1.104543 1.789373 0.000000 6 H 4.243973 2.036861 1.099629 1.787378 1.779333 7 C 1.507039 3.466567 3.552814 4.650950 3.327028 8 H 2.098692 4.061752 4.180929 5.260652 3.715670 9 H 2.159559 3.492790 3.137551 4.166085 2.806682 10 H 2.196235 2.541063 2.975322 4.069767 2.963306 11 O 1.225386 5.532430 5.467829 6.490347 5.357085 12 H 2.465953 5.611605 5.128522 6.027756 4.895242 13 H 5.208095 0.961782 1.942365 2.387607 2.316677 14 O 2.370366 4.052728 4.204498 5.060808 4.673557 15 C 3.262660 3.365390 3.872856 4.626224 4.577483 16 H 4.261300 3.749847 4.130330 4.660815 4.996641 17 H 3.464677 4.002745 4.752030 5.529493 5.414908 18 H 3.357783 2.285838 2.972726 3.768489 3.689037 19 C 1.502878 5.047276 5.586558 6.649607 5.678223 20 H 2.102547 5.770045 6.323091 7.413072 6.267387 21 H 2.179264 4.414915 5.191884 6.218325 5.394971 22 H 2.137311 5.740012 6.246574 7.263506 6.452014 23 O 3.340530 5.761933 5.044949 5.824021 4.763101 24 H 3.565893 5.638323 4.855040 5.631882 4.373553 25 H 3.516423 4.767691 3.982881 4.640983 4.021451 26 O 3.821747 4.291407 3.538088 4.094891 3.836691 27 H 4.436663 5.080239 4.356849 4.793639 4.739465 28 H 2.685106 3.895413 3.719797 4.514820 4.154556 6 7 8 9 10 6 H 0.000000 7 C 3.278205 0.000000 8 H 4.111994 1.102521 0.000000 9 H 2.723032 1.096523 1.780761 0.000000 10 H 2.889707 1.097901 1.778864 1.790901 0.000000 11 O 4.805154 2.387489 2.853777 2.594799 3.271098 12 H 4.373358 2.820283 3.312340 2.327016 3.770369 13 H 2.835891 3.983993 4.362951 4.076897 3.042941 14 O 3.388766 2.879282 3.934120 3.024608 2.858138 15 C 3.263283 3.405436 4.423724 3.689270 2.900251 16 H 3.451186 4.369730 5.422418 4.475075 3.858477 17 H 4.269647 3.847526 4.740816 4.376984 3.310614 18 H 2.603955 3.017560 3.964120 3.306564 2.242407 19 C 5.180022 2.580044 2.957885 3.491911 2.783425 20 H 6.014721 3.050701 3.032880 4.019399 3.379470 21 H 4.927553 2.718311 3.138148 3.703771 2.471747 22 H 5.700943 3.450995 3.956678 4.208790 3.664425 23 O 4.261019 3.387873 3.879407 2.607646 4.265089 24 H 4.239721 3.272869 3.550679 2.404641 4.177789 25 H 3.009848 3.378294 4.217458 2.526270 3.882522 26 O 2.464725 3.619043 4.585771 2.867186 3.851229 27 H 3.263932 4.460773 5.444731 3.766759 4.700697 28 H 2.764096 2.871230 3.957700 2.648486 2.957673 11 12 13 14 15 11 O 0.000000 12 H 1.652041 0.000000 13 H 6.212200 6.315950 0.000000 14 O 2.787351 3.330379 4.939113 0.000000 15 C 3.998323 4.592390 4.226117 1.398041 0.000000 16 H 4.851821 5.242498 4.636723 2.074775 1.103948 17 H 4.281235 5.200874 4.742085 2.028243 1.100681 18 H 4.274118 4.751770 3.124645 2.092510 1.104767 19 C 2.361038 3.880697 5.601283 2.815102 3.310762 20 H 2.764085 4.323876 6.203444 3.883204 4.387244 21 H 3.262248 4.611935 4.902414 2.905060 2.905610 22 H 2.575282 4.132713 6.383420 2.764432 3.362020 23 O 2.636208 0.991424 6.464584 3.852317 5.052700 24 H 3.040650 1.543655 6.231967 4.397145 5.475389 25 H 3.214730 2.076780 5.586934 2.988773 3.987259 26 O 3.750076 2.924429 5.173177 2.677999 3.429295 27 H 4.210856 3.385157 5.990207 3.010969 3.791721 28 H 2.907898 2.923389 4.817231 0.983051 1.952785 16 17 18 19 20 16 H 0.000000 17 H 1.782925 0.000000 18 H 1.788756 1.786523 0.000000 19 C 4.362812 3.011852 3.529357 0.000000 20 H 5.451790 4.038881 4.505199 1.100872 0.000000 21 H 3.974724 2.449952 2.945029 1.096930 1.784511 22 H 4.275857 2.926915 3.895243 1.097061 1.785182 23 O 5.565827 5.801019 5.146354 4.794416 5.273969 24 H 6.055830 6.233086 5.383132 5.062828 5.430636 25 H 4.265083 4.919109 4.090333 4.848693 5.610027 26 O 3.512570 4.450535 3.544399 4.986578 5.873133 27 H 3.662962 4.771065 4.118327 5.509960 6.431808 28 H 2.352575 2.852399 2.357585 3.525393 4.525215 21 22 23 24 25 21 H 0.000000 22 H 1.799715 0.000000 23 O 5.440286 5.057192 0.000000 24 H 5.648006 5.503753 0.963172 0.000000 25 H 5.232372 5.050561 1.672938 2.205409 0.000000 26 O 5.195626 5.143841 2.654857 3.136596 0.990640 27 H 5.769591 5.489219 3.075630 3.721644 1.545866 28 H 3.669886 3.593235 3.220014 3.765314 2.090993 26 27 28 26 O 0.000000 27 H 0.963273 0.000000 28 H 1.696271 2.117278 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9895027 0.7113543 0.5796503 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 633.5556326929 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 633.5361140268 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6409 LenP2D= 16691. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 2.78D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= -0.001275 -0.000380 -0.001138 Rot= 1.000000 0.000029 0.000122 0.000093 Ang= 0.02 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12362700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 2012. Iteration 1 A*A^-1 deviation from orthogonality is 1.62D-15 for 1184 650. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 2012. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2030 1968. Error on total polarization charges = 0.00739 SCF Done: E(RwB97XD) = -576.899933993 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6409 LenP2D= 16691. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001194974 -0.000534656 -0.001990781 2 8 -0.000189813 -0.000032859 -0.000317777 3 6 -0.000126678 -0.000024284 -0.000099538 4 1 -0.000107030 -0.000109420 -0.000009732 5 1 -0.000087323 0.000144703 -0.000047838 6 1 -0.000114413 -0.000092283 -0.000057596 7 6 -0.000655474 -0.000095367 -0.000646559 8 1 0.001053025 0.000198682 -0.000925225 9 1 -0.001347058 -0.000056597 0.000039037 10 1 -0.000942942 0.000069875 0.000539453 11 8 -0.001040196 -0.000418515 -0.001708847 12 1 -0.000492658 0.001126984 -0.000859299 13 1 0.000068934 0.000083253 -0.000126320 14 8 0.000487500 -0.000358706 0.002515969 15 6 0.000816970 -0.000330804 0.001430535 16 1 0.001594598 -0.001072296 0.001311773 17 1 0.001138930 -0.000481884 0.000999430 18 1 0.000338851 0.000193464 0.000995216 19 6 -0.000585774 -0.000479901 -0.000995248 20 1 -0.000279940 -0.002071402 -0.000389051 21 1 -0.000130744 0.000427868 -0.000392316 22 1 -0.000377647 -0.000006230 -0.000758255 23 8 0.000186985 0.000714294 -0.000433565 24 1 -0.000575091 0.001175356 -0.000625871 25 1 0.000908985 0.000685468 0.000229781 26 8 0.000651348 0.000761228 0.000417065 27 1 0.000500942 0.001113267 0.000222038 28 1 0.000500688 -0.000529238 0.001683521 ------------------------------------------------------------------- Cartesian Forces: Max 0.002515969 RMS 0.000803793 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 40 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09997 NET REACTION COORDINATE UP TO THIS POINT = 2.09912 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.662677 -0.732560 -0.672141 2 8 0 2.914589 -0.551657 -0.399356 3 6 0 2.824072 0.853188 -0.434559 4 1 0 3.766576 1.341663 -0.126658 5 1 0 2.552584 1.230605 -1.436510 6 1 0 2.031815 1.160105 0.263508 7 6 0 -0.404508 -0.302214 -1.380552 8 1 0 -0.581361 -0.474990 -2.455172 9 1 0 -0.217572 0.768078 -1.232957 10 1 0 0.487250 -0.872841 -1.090020 11 8 0 -2.590258 0.045724 -0.488161 12 1 0 -2.241454 1.671333 -0.538328 13 1 0 3.536913 -0.836147 -1.075251 14 8 0 -0.669043 -0.477353 1.502944 15 6 0 0.454607 -1.258097 1.790995 16 1 0 0.916763 -0.968437 2.751252 17 1 0 0.127529 -2.305741 1.876211 18 1 0 1.230356 -1.202628 1.006317 19 6 0 -1.859812 -2.199358 -0.409381 20 1 0 -2.411852 -2.608561 -1.269730 21 1 0 -0.913485 -2.745222 -0.310771 22 1 0 -2.469661 -2.332196 0.492802 23 8 0 -1.907258 2.602199 -0.486271 24 1 0 -1.545052 2.774572 -1.362039 25 1 0 -0.680979 2.397087 0.643198 26 8 0 0.008137 2.114483 1.295400 27 1 0 -0.307168 2.449936 2.141588 28 1 0 -0.389048 0.459030 1.403640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.588955 0.000000 3 C 4.764657 1.408198 0.000000 4 H 5.837529 2.094017 1.105317 0.000000 5 H 4.712399 2.093607 1.104561 1.789364 0.000000 6 H 4.255220 2.036863 1.099621 1.787341 1.779391 7 C 1.506663 3.470067 3.557187 4.655376 3.331224 8 H 2.101139 4.056343 4.176590 5.256117 3.710571 9 H 2.157489 3.499575 3.145836 4.174486 2.815871 10 H 2.194650 2.544042 2.978177 4.072600 2.968188 11 O 1.224736 5.537877 5.474471 6.497652 5.362101 12 H 2.476205 5.616563 5.132220 6.031134 4.897323 13 H 5.216222 0.961798 1.942288 2.386511 2.317515 14 O 2.404877 4.057917 4.210238 5.063511 4.683630 15 C 3.290308 3.368710 3.876206 4.626584 4.583877 16 H 4.292875 3.753844 4.135883 4.662655 5.004901 17 H 3.489103 4.002840 4.752876 5.527903 5.418557 18 H 3.377548 2.288301 2.973623 3.766890 3.692738 19 C 1.503131 5.050735 5.590835 6.653947 5.682331 20 H 2.106598 5.775758 6.332149 7.421850 6.277948 21 H 2.177771 4.412904 5.189721 6.216067 5.393340 22 H 2.137089 5.740768 6.247421 7.264408 6.452808 23 O 3.348878 5.762341 5.044521 5.823287 4.761766 24 H 3.576278 5.646145 4.862220 5.638509 4.379498 25 H 3.533913 4.765514 3.978765 4.635445 4.017686 26 O 3.842979 4.292780 3.537388 4.092110 3.836507 27 H 4.459009 5.083864 4.357843 4.792556 4.740014 28 H 2.711252 3.896960 3.722697 4.515536 4.161127 6 7 8 9 10 6 H 0.000000 7 C 3.282831 0.000000 8 H 4.110164 1.102695 0.000000 9 H 2.729988 1.096474 1.780834 0.000000 10 H 2.889738 1.097841 1.778723 1.791597 0.000000 11 O 4.813565 2.386405 2.859360 2.589624 3.267575 12 H 4.377799 2.824642 3.322183 2.322601 3.771341 13 H 2.835952 3.989121 4.358302 4.085899 3.049919 14 O 3.392949 2.900897 3.959087 3.039749 2.866511 15 C 3.266267 3.422061 4.440317 3.701553 2.906843 16 H 3.458742 4.388783 5.440102 4.491783 3.866392 17 H 4.270739 3.860530 4.755528 4.385702 3.313779 18 H 2.603192 3.029962 3.974126 3.315799 2.248465 19 C 5.184934 2.580745 2.965324 3.490116 2.780579 20 H 6.024935 3.059567 3.050917 4.027146 3.383757 21 H 4.925055 2.715101 3.140495 3.698377 2.464771 22 H 5.701932 3.448933 3.963009 4.202600 3.657645 23 O 4.261232 3.390224 3.886344 2.603186 4.263107 24 H 4.247692 3.281432 3.561361 2.409332 4.184240 25 H 3.005585 3.385001 4.225949 2.527523 3.880880 26 O 2.463922 3.629245 4.595614 2.873384 3.852775 27 H 3.265223 4.470937 5.455325 3.771501 4.702683 28 H 2.766222 2.886426 3.974897 2.660180 2.959749 11 12 13 14 15 11 O 0.000000 12 H 1.663366 0.000000 13 H 6.218086 6.321809 0.000000 14 O 2.815878 3.355014 4.946301 0.000000 15 C 4.020660 4.612598 4.230132 1.398258 0.000000 16 H 4.880729 5.269161 4.639484 2.077070 1.104348 17 H 4.301861 5.221035 4.742862 2.029004 1.100818 18 H 4.288232 4.764352 3.128489 2.092935 1.104800 19 C 2.362234 3.891598 5.605923 2.835528 3.329289 20 H 2.772707 4.345282 6.210240 3.907320 4.405494 21 H 3.260738 4.617493 4.902554 2.914197 2.915585 22 H 2.575137 4.140477 6.385600 2.775437 3.374958 23 O 2.646140 0.990408 6.465920 3.869599 5.066186 24 H 3.050037 1.542922 6.240666 4.421598 5.495697 25 H 3.233300 2.087536 5.585471 3.000285 3.995919 26 O 3.769948 2.935916 5.174792 2.686868 3.437913 27 H 4.231821 3.395532 5.993609 3.017920 3.801674 28 H 2.931732 2.944882 4.820327 0.982380 1.952005 16 17 18 19 20 16 H 0.000000 17 H 1.782406 0.000000 18 H 1.788290 1.786002 0.000000 19 C 4.383393 3.030638 3.542148 0.000000 20 H 5.471561 4.054269 4.519150 1.101088 0.000000 21 H 3.985318 2.461655 2.951334 1.096917 1.784203 22 H 4.292820 2.942773 3.902531 1.097039 1.785004 23 O 5.586241 5.814599 5.152587 4.802408 5.293434 24 H 6.081925 6.252469 5.397232 5.074112 5.453254 25 H 4.280587 4.928550 4.091822 4.860543 5.631316 26 O 3.528385 4.459818 3.546916 5.000474 5.894351 27 H 3.681707 4.782871 4.122383 5.525765 6.454082 28 H 2.357724 2.852040 2.354026 3.537968 4.544090 21 22 23 24 25 21 H 0.000000 22 H 1.799446 0.000000 23 O 5.441810 5.061930 0.000000 24 H 5.654393 5.511298 0.963263 0.000000 25 H 5.235213 5.058470 1.679741 2.215873 0.000000 26 O 5.200567 5.153309 2.661007 3.148030 0.990007 27 H 5.776794 5.501241 3.080441 3.730033 1.545218 28 H 3.671712 3.598543 3.235723 3.787751 2.102275 26 27 28 26 O 0.000000 27 H 0.963317 0.000000 28 H 1.705871 2.124848 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9828659 0.7081738 0.5780502 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 632.2123914274 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 632.1929506277 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6409 LenP2D= 16675. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 2.80D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= -0.001259 -0.000522 -0.001081 Rot= 1.000000 0.000024 0.000115 0.000086 Ang= 0.02 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12472563. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 2028. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2027 1455. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2028. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2033 1436. Error on total polarization charges = 0.00739 SCF Done: E(RwB97XD) = -576.900622263 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6409 LenP2D= 16675. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000860081 -0.000458120 -0.001444126 2 8 -0.000196613 -0.000031848 -0.000313793 3 6 -0.000137836 -0.000025341 -0.000102872 4 1 -0.000111575 -0.000111078 -0.000009209 5 1 -0.000089462 0.000145096 -0.000048569 6 1 -0.000125468 -0.000087769 -0.000060613 7 6 -0.000584082 -0.000089610 -0.000630774 8 1 0.000927833 0.000141265 -0.000747912 9 1 -0.001205567 -0.000039753 -0.000015781 10 1 -0.000825047 0.000118587 0.000479394 11 8 -0.000985159 -0.000376199 -0.001562491 12 1 -0.000390078 0.000953146 -0.000810218 13 1 0.000050581 0.000078346 -0.000120901 14 8 0.000390711 -0.000365671 0.002058512 15 6 0.000757375 -0.000315531 0.001311736 16 1 0.001396036 -0.000943513 0.001184959 17 1 0.001024366 -0.000421592 0.000900384 18 1 0.000312032 0.000185446 0.000939748 19 6 -0.000538543 -0.000444292 -0.000951307 20 1 -0.000204370 -0.001731964 -0.000359804 21 1 -0.000156506 0.000357012 -0.000356865 22 1 -0.000383776 -0.000001075 -0.000718942 23 8 0.000197897 0.000592138 -0.000408814 24 1 -0.000566884 0.001109638 -0.000511715 25 1 0.000801030 0.000540848 0.000183998 26 8 0.000561179 0.000590414 0.000387951 27 1 0.000499826 0.001062897 0.000158532 28 1 0.000442180 -0.000431479 0.001569491 ------------------------------------------------------------------- Cartesian Forces: Max 0.002058512 RMS 0.000700946 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 40 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09997 NET REACTION COORDINATE UP TO THIS POINT = 2.19909 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.670777 -0.736076 -0.685038 2 8 0 2.912768 -0.551928 -0.402081 3 6 0 2.822852 0.852995 -0.435438 4 1 0 3.765529 1.340668 -0.126732 5 1 0 2.551764 1.231888 -1.436960 6 1 0 2.030655 1.159340 0.262941 7 6 0 -0.409081 -0.302710 -1.384677 8 1 0 -0.574128 -0.474225 -2.461525 9 1 0 -0.227549 0.767942 -1.233344 10 1 0 0.480918 -0.871681 -1.086007 11 8 0 -2.597559 0.042325 -0.500697 12 1 0 -2.244510 1.678925 -0.545328 13 1 0 3.537316 -0.835486 -1.076341 14 8 0 -0.665478 -0.480300 1.519839 15 6 0 0.460609 -1.260594 1.801565 16 1 0 0.927974 -0.976006 2.761314 17 1 0 0.136105 -2.309384 1.883788 18 1 0 1.233372 -1.201184 1.014296 19 6 0 -1.863899 -2.202633 -0.416363 20 1 0 -2.413594 -2.622345 -1.273377 21 1 0 -0.914734 -2.742686 -0.313653 22 1 0 -2.473089 -2.332444 0.486664 23 8 0 -1.905664 2.606856 -0.489178 24 1 0 -1.549818 2.784191 -1.366644 25 1 0 -0.674251 2.401173 0.644695 26 8 0 0.012618 2.118968 1.298554 27 1 0 -0.302758 2.459228 2.142849 28 1 0 -0.385591 0.455184 1.416878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.595962 0.000000 3 C 4.772855 1.408192 0.000000 4 H 5.846195 2.094025 1.105335 0.000000 5 H 4.718911 2.093633 1.104579 1.789346 0.000000 6 H 4.265192 2.036864 1.099617 1.787320 1.779461 7 C 1.506379 3.473080 3.561193 4.659452 3.335315 8 H 2.104070 4.050407 4.172051 5.251450 3.705638 9 H 2.155369 3.506372 3.154177 4.182975 2.825117 10 H 2.192934 2.546349 2.980335 4.074723 2.972638 11 O 1.224260 5.543155 5.481085 6.504955 5.367231 12 H 2.486145 5.620920 5.135405 6.034087 4.898887 13 H 5.223718 0.961816 1.942210 2.385264 2.318489 14 O 2.436705 4.062358 4.215356 5.065663 4.693069 15 C 3.316794 3.372143 3.879643 4.626812 4.590582 16 H 4.323010 3.758500 4.141864 4.664709 5.013681 17 H 3.512690 4.002962 4.753741 5.526101 5.422489 18 H 3.396784 2.290858 2.974529 3.764941 3.696844 19 C 1.503421 5.053868 5.594896 6.658028 5.686443 20 H 2.110908 5.780650 6.340385 7.429794 6.287817 21 H 2.176239 4.411010 5.187803 6.213983 5.392186 22 H 2.136582 5.741739 6.248543 7.265561 6.453987 23 O 3.356892 5.762186 5.043587 5.822115 4.759988 24 H 3.587686 5.654622 4.870001 5.645712 4.386065 25 H 3.550153 4.762694 3.974075 4.629408 4.013439 26 O 3.862607 4.293800 3.536500 4.089197 3.836302 27 H 4.480891 5.087568 4.358553 4.790943 4.740221 28 H 2.736577 3.898982 3.726047 4.516482 4.168418 6 7 8 9 10 6 H 0.000000 7 C 3.287027 0.000000 8 H 4.108058 1.102842 0.000000 9 H 2.737068 1.096427 1.780877 0.000000 10 H 2.889012 1.097739 1.778523 1.792205 0.000000 11 O 4.821952 2.385352 2.864601 2.584616 3.264202 12 H 4.381814 2.828460 3.331372 2.317626 3.771722 13 H 2.836024 3.994116 4.353529 4.095099 3.056627 14 O 3.396667 2.921214 3.982417 3.054490 2.873645 15 C 3.269325 3.438901 4.456792 3.714727 2.913716 16 H 3.466623 4.407980 5.457668 4.509310 3.874613 17 H 4.271827 3.873865 4.770114 4.395303 3.317464 18 H 2.602358 3.043021 3.984577 3.326204 2.255223 19 C 5.189592 2.581440 2.972136 3.488469 2.778133 20 H 6.034298 3.067762 3.067532 4.034159 3.387939 21 H 4.922761 2.712243 3.142497 3.693584 2.458665 22 H 5.703185 3.447008 3.968734 4.196817 3.651477 23 O 4.260937 3.392235 3.893096 2.598357 4.260540 24 H 4.256228 3.290983 3.573235 2.414835 4.191426 25 H 3.000734 3.391114 4.233975 2.528640 3.878315 26 O 2.462896 3.638968 4.605118 2.879837 3.853495 27 H 3.266279 4.481411 5.466173 3.776875 4.704744 28 H 2.768691 2.902355 3.992662 2.673288 2.962405 11 12 13 14 15 11 O 0.000000 12 H 1.674842 0.000000 13 H 6.224034 6.327222 0.000000 14 O 2.844054 3.379425 4.952755 0.000000 15 C 4.043563 4.633180 4.234287 1.398678 0.000000 16 H 4.909898 5.295960 4.642845 2.079921 1.104780 17 H 4.323103 5.241616 4.743730 2.029912 1.100920 18 H 4.303202 4.777355 3.132516 2.093055 1.104755 19 C 2.363304 3.902306 5.610506 2.855087 3.348131 20 H 2.780529 4.365726 6.216511 3.930181 4.423876 21 H 3.259321 4.623054 4.903045 2.922707 2.926143 22 H 2.574860 4.148294 6.388180 2.786638 3.388867 23 O 2.656251 0.989457 6.466877 3.886482 5.079756 24 H 3.060303 1.542325 6.250221 4.446431 5.517214 25 H 3.251954 2.098454 5.583477 3.011452 4.004347 26 O 3.789825 2.947569 5.176139 2.695362 3.446035 27 H 4.253924 3.406695 5.997040 3.026637 3.812648 28 H 2.956408 2.967048 4.824019 0.981870 1.951393 16 17 18 19 20 16 H 0.000000 17 H 1.781855 0.000000 18 H 1.787749 1.785530 0.000000 19 C 4.404180 3.049935 3.555667 0.000000 20 H 5.491379 4.070209 4.533597 1.101270 0.000000 21 H 3.996518 2.474016 2.958722 1.096869 1.783854 22 H 4.310591 2.959795 3.911010 1.097005 1.784748 23 O 5.606433 5.828310 5.158987 4.810222 5.312015 24 H 6.108893 6.273129 5.412784 5.086265 5.475896 25 H 4.295642 4.937751 4.092995 4.871975 5.651553 26 O 3.543502 4.468562 3.548866 5.013830 5.914506 27 H 3.701086 4.795767 4.126978 5.542533 6.476775 28 H 2.362470 2.851843 2.350886 3.551078 4.563053 21 22 23 24 25 21 H 0.000000 22 H 1.799244 0.000000 23 O 5.443377 5.066648 0.000000 24 H 5.662022 5.519704 0.963338 0.000000 25 H 5.237896 5.066353 1.686520 2.226837 0.000000 26 O 5.205274 5.162652 2.667175 3.160223 0.989424 27 H 5.785225 5.514836 3.085233 3.738622 1.544617 28 H 3.674385 3.604694 3.251670 3.811521 2.113401 26 27 28 26 O 0.000000 27 H 0.963365 0.000000 28 H 1.714861 2.133094 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9764679 0.7051119 0.5765262 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 630.9172479411 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 630.8978879920 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6409 LenP2D= 16658. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 2.82D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= -0.001216 -0.000757 -0.001171 Rot= 1.000000 0.000002 0.000101 0.000080 Ang= 0.01 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12484800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2010. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2030 1463. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 1387 628. Error on total polarization charges = 0.00738 SCF Done: E(RwB97XD) = -576.901222430 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6409 LenP2D= 16658. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000807485 -0.000400877 -0.001420180 2 8 -0.000203396 -0.000030684 -0.000308043 3 6 -0.000140622 -0.000022367 -0.000101388 4 1 -0.000121661 -0.000112182 -0.000007761 5 1 -0.000091930 0.000141885 -0.000050166 6 1 -0.000139518 -0.000085185 -0.000067892 7 6 -0.000469654 -0.000061542 -0.000498723 8 1 0.000750130 0.000066536 -0.000563038 9 1 -0.001040403 -0.000017611 -0.000071403 10 1 -0.000663434 0.000161254 0.000423887 11 8 -0.000823320 -0.000352140 -0.001310239 12 1 -0.000297324 0.000802596 -0.000750891 13 1 0.000030138 0.000072660 -0.000115465 14 8 0.000479037 -0.000347000 0.001896708 15 6 0.000641278 -0.000274276 0.001105666 16 1 0.001112579 -0.000770940 0.001037316 17 1 0.000915909 -0.000362893 0.000822300 18 1 0.000335978 0.000149016 0.000866507 19 6 -0.000448590 -0.000385049 -0.000805474 20 1 -0.000136395 -0.001355394 -0.000357563 21 1 -0.000164064 0.000256420 -0.000297620 22 1 -0.000384851 -0.000039525 -0.000658345 23 8 0.000203270 0.000474565 -0.000379359 24 1 -0.000549332 0.001035603 -0.000405682 25 1 0.000703767 0.000390647 0.000148704 26 8 0.000451131 0.000418265 0.000371814 27 1 0.000502839 0.001007635 0.000092418 28 1 0.000355925 -0.000359419 0.001403911 ------------------------------------------------------------------- Cartesian Forces: Max 0.001896708 RMS 0.000612330 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 40 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09996 NET REACTION COORDINATE UP TO THIS POINT = 2.29905 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.678714 -0.739579 -0.698027 2 8 0 2.910613 -0.552223 -0.405112 3 6 0 2.821390 0.852788 -0.436438 4 1 0 3.764247 1.339542 -0.126781 5 1 0 2.550818 1.233317 -1.437500 6 1 0 2.029188 1.158492 0.262213 7 6 0 -0.413450 -0.303110 -1.388632 8 1 0 -0.567277 -0.473997 -2.467317 9 1 0 -0.237393 0.767987 -1.234290 10 1 0 0.475033 -0.870040 -1.081905 11 8 0 -2.604756 0.038815 -0.513040 12 1 0 -2.247171 1.686130 -0.552670 13 1 0 3.537584 -0.834797 -1.077558 14 8 0 -0.661529 -0.483268 1.537239 15 6 0 0.466795 -1.263076 1.812231 16 1 0 0.938612 -0.983188 2.771562 17 1 0 0.144860 -2.312972 1.891669 18 1 0 1.236870 -1.199817 1.022637 19 6 0 -1.867904 -2.205833 -0.423419 20 1 0 -2.415045 -2.634881 -1.277561 21 1 0 -0.916247 -2.740590 -0.316480 22 1 0 -2.476927 -2.332885 0.480114 23 8 0 -1.903866 2.611153 -0.491983 24 1 0 -1.554946 2.794416 -1.371079 25 1 0 -0.667583 2.404407 0.646053 26 8 0 0.016787 2.122447 1.301800 27 1 0 -0.297776 2.469251 2.143793 28 1 0 -0.382214 0.451512 1.430484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.602480 0.000000 3 C 4.780690 1.408190 0.000000 4 H 5.854476 2.094023 1.105348 0.000000 5 H 4.725260 2.093665 1.104598 1.789323 0.000000 6 H 4.274725 2.036856 1.099615 1.787323 1.779529 7 C 1.506099 3.475452 3.564683 4.663017 3.339144 8 H 2.106232 4.044073 4.167480 5.246821 3.701076 9 H 2.153541 3.512895 3.162264 4.191225 2.834069 10 H 2.191577 2.547765 2.981637 4.075959 2.976482 11 O 1.223794 5.547997 5.487393 6.511934 5.372282 12 H 2.495664 5.624476 5.137926 6.036443 4.899864 13 H 5.230953 0.961834 1.942141 2.383925 2.319560 14 O 2.469164 4.066654 4.220328 5.067454 4.702649 15 C 3.343449 3.375525 3.882977 4.626724 4.597378 16 H 4.352905 3.763745 4.148123 4.666870 5.022779 17 H 3.536596 4.003102 4.754569 5.524034 5.426617 18 H 3.416597 2.293307 2.975364 3.762597 3.701199 19 C 1.503696 5.056579 5.598644 6.661741 5.690450 20 H 2.114287 5.784571 6.347564 7.436664 6.296692 21 H 2.175081 4.409270 5.186202 6.212124 5.391583 22 H 2.136301 5.742819 6.249860 7.266862 6.455483 23 O 3.364603 5.761397 5.042120 5.820469 4.757798 24 H 3.599645 5.663418 4.878093 5.653207 4.393033 25 H 3.565611 4.759211 3.968909 4.623021 4.008834 26 O 3.881395 4.294373 3.535436 4.086225 3.836096 27 H 4.503279 5.091167 4.358869 4.788713 4.740009 28 H 2.762276 3.901231 3.729544 4.517389 4.176030 6 7 8 9 10 6 H 0.000000 7 C 3.290601 0.000000 8 H 4.105726 1.102917 0.000000 9 H 2.743976 1.096388 1.780928 0.000000 10 H 2.887386 1.097677 1.778377 1.792736 0.000000 11 O 4.829920 2.384406 2.869407 2.579981 3.261093 12 H 4.385166 2.831685 3.339770 2.312315 3.771537 13 H 2.836097 3.998766 4.348734 4.104136 3.062757 14 O 3.400150 2.941890 4.005675 3.070326 2.881194 15 C 3.272250 3.455704 4.472861 3.728591 2.920714 16 H 3.474620 4.426939 5.474745 4.527300 3.882900 17 H 4.272807 3.887368 4.784321 4.405683 3.321628 18 H 2.601467 3.056446 3.995190 3.337577 2.262355 19 C 5.193852 2.582136 2.977987 3.487074 2.776203 20 H 6.042498 3.075040 3.082075 4.040241 3.391975 21 H 4.920703 2.709913 3.144094 3.689625 2.453669 22 H 5.704583 3.445306 3.973610 4.191670 3.646078 23 O 4.260040 3.393854 3.899559 2.593340 4.257449 24 H 4.264962 3.301210 3.586050 2.420965 4.199128 25 H 2.995364 3.396347 4.241267 2.529550 3.874715 26 O 2.461647 3.647856 4.613989 2.886334 3.853183 27 H 3.266985 4.491925 5.477013 3.782775 4.706721 28 H 2.771197 2.918535 4.010445 2.687405 2.965379 11 12 13 14 15 11 O 0.000000 12 H 1.686145 0.000000 13 H 6.229785 6.331980 0.000000 14 O 2.872689 3.404155 4.959162 0.000000 15 C 4.066477 4.653621 4.238402 1.398870 0.000000 16 H 4.938477 5.322123 4.646763 2.081808 1.105108 17 H 4.344412 5.262074 4.744669 2.030690 1.101015 18 H 4.318635 4.790494 3.136454 2.093365 1.104752 19 C 2.364197 3.912535 5.614886 2.875196 3.367156 20 H 2.787316 4.384608 6.222065 3.953144 4.442258 21 H 3.258035 4.628499 4.903865 2.932006 2.937221 22 H 2.574423 4.155949 6.391006 2.798976 3.403605 23 O 2.666198 0.988538 6.467367 3.903406 5.093043 24 H 3.071103 1.541838 6.260287 4.472104 5.539327 25 H 3.269887 2.109018 5.580923 3.022071 4.012133 26 O 3.808892 2.958875 5.177127 2.702831 3.453233 27 H 4.276440 3.418235 6.000318 3.036048 3.824234 28 H 2.981157 2.989188 4.828010 0.981442 1.950990 16 17 18 19 20 16 H 0.000000 17 H 1.781173 0.000000 18 H 1.787351 1.785166 0.000000 19 C 4.424849 3.069582 3.569702 0.000000 20 H 5.510943 4.086656 4.548275 1.101364 0.000000 21 H 4.008112 2.486912 2.967008 1.096838 1.783604 22 H 4.328778 2.977693 3.920519 1.097006 1.784503 23 O 5.625806 5.841753 5.165441 4.817608 5.329100 24 H 6.135927 6.294464 5.429366 5.098872 5.497798 25 H 4.309692 4.946239 4.093798 4.882505 5.669950 26 O 3.557377 4.476303 3.550207 5.026177 5.932881 27 H 3.720495 4.809277 4.132092 5.559882 6.499281 28 H 2.366735 2.851819 2.348331 3.564508 4.581673 21 22 23 24 25 21 H 0.000000 22 H 1.799030 0.000000 23 O 5.444938 5.071181 0.000000 24 H 5.670662 5.528669 0.963400 0.000000 25 H 5.240162 5.073775 1.693005 2.237933 0.000000 26 O 5.209464 5.171437 2.673088 3.172723 0.988872 27 H 5.794644 5.529650 3.089818 3.747070 1.544081 28 H 3.677852 3.611633 3.267315 3.835786 2.123809 26 27 28 26 O 0.000000 27 H 0.963418 0.000000 28 H 1.722726 2.141777 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9702579 0.7020990 0.5751200 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 629.6631916976 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 629.6439138556 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6409 LenP2D= 16646. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 2.84D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= -0.001168 -0.000956 -0.001106 Rot= 1.000000 -0.000014 0.000083 0.000071 Ang= -0.01 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12558348. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 2028. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 501 322. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 2028. Iteration 1 A^-1*A deviation from orthogonality is 1.51D-15 for 2040 1439. Error on total polarization charges = 0.00738 SCF Done: E(RwB97XD) = -576.901740642 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6409 LenP2D= 16646. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000519254 -0.000322139 -0.000907665 2 8 -0.000210438 -0.000029224 -0.000301909 3 6 -0.000136663 -0.000015894 -0.000096102 4 1 -0.000130703 -0.000112194 -0.000003507 5 1 -0.000091634 0.000137562 -0.000051125 6 1 -0.000146577 -0.000081088 -0.000075454 7 6 -0.000394864 -0.000052437 -0.000427704 8 1 0.000634751 0.000007350 -0.000457685 9 1 -0.000928562 -0.000007739 -0.000128475 10 1 -0.000548674 0.000184813 0.000381616 11 8 -0.000731397 -0.000295769 -0.001162986 12 1 -0.000230955 0.000645776 -0.000686246 13 1 0.000009586 0.000066470 -0.000111552 14 8 0.000323460 -0.000306671 0.001436764 15 6 0.000587998 -0.000245021 0.000999678 16 1 0.000947417 -0.000639130 0.000937038 17 1 0.000810113 -0.000313409 0.000728530 18 1 0.000323572 0.000132269 0.000795353 19 6 -0.000380189 -0.000315289 -0.000709562 20 1 -0.000100395 -0.001092791 -0.000379433 21 1 -0.000169212 0.000186477 -0.000261583 22 1 -0.000378642 -0.000047500 -0.000625605 23 8 0.000212828 0.000393643 -0.000348983 24 1 -0.000524782 0.000956324 -0.000309265 25 1 0.000605231 0.000259709 0.000113373 26 8 0.000356615 0.000282554 0.000357512 27 1 0.000506854 0.000937310 0.000022044 28 1 0.000304517 -0.000313963 0.001272932 ------------------------------------------------------------------- Cartesian Forces: Max 0.001436764 RMS 0.000519792 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 40 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09996 NET REACTION COORDINATE UP TO THIS POINT = 2.39901 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.685707 -0.742850 -0.709261 2 8 0 2.907963 -0.552546 -0.408623 3 6 0 2.819634 0.852577 -0.437604 4 1 0 3.762676 1.338207 -0.126765 5 1 0 2.549722 1.234992 -1.438149 6 1 0 2.027355 1.157548 0.261270 7 6 0 -0.417621 -0.303479 -1.392242 8 1 0 -0.560714 -0.474586 -2.472488 9 1 0 -0.247701 0.768276 -1.236071 10 1 0 0.469671 -0.867713 -1.077481 11 8 0 -2.611789 0.035265 -0.525321 12 1 0 -2.249531 1.693050 -0.560645 13 1 0 3.537658 -0.834058 -1.078999 14 8 0 -0.657553 -0.486779 1.552980 15 6 0 0.473107 -1.265623 1.823126 16 1 0 0.948607 -0.989883 2.782265 17 1 0 0.154030 -2.316659 1.899986 18 1 0 1.241030 -1.198454 1.031819 19 6 0 -1.871817 -2.208983 -0.430484 20 1 0 -2.416028 -2.646240 -1.282521 21 1 0 -0.918076 -2.739040 -0.319282 22 1 0 -2.481510 -2.333787 0.472870 23 8 0 -1.901766 2.615204 -0.494743 24 1 0 -1.560676 2.805711 -1.375467 25 1 0 -0.660750 2.406737 0.647292 26 8 0 0.020754 2.124834 1.305292 27 1 0 -0.291853 2.480534 2.144389 28 1 0 -0.379115 0.447741 1.444860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.607429 0.000000 3 C 4.787200 1.408194 0.000000 4 H 5.861312 2.094021 1.105344 0.000000 5 H 4.730962 2.093693 1.104619 1.789312 0.000000 6 H 4.282554 2.036823 1.099609 1.787330 1.779576 7 C 1.505840 3.476930 3.567579 4.665988 3.342771 8 H 2.108684 4.036996 4.162795 5.242169 3.696934 9 H 2.151487 3.519581 3.170678 4.199821 2.843278 10 H 2.190167 2.547934 2.981806 4.076006 2.979608 11 O 1.223489 5.552189 5.493273 6.518459 5.377155 12 H 2.504715 5.627216 5.139842 6.038278 4.900271 13 H 5.237229 0.961857 1.942082 2.382460 2.320770 14 O 2.498081 4.070027 4.224587 5.068584 4.711472 15 C 3.368493 3.379010 3.886369 4.626367 4.604489 16 H 4.380798 3.769895 4.154872 4.669202 5.032448 17 H 3.559449 4.003238 4.755400 5.521602 5.431087 18 H 3.435800 2.295809 2.976226 3.759743 3.706086 19 C 1.503961 5.058711 5.602046 6.665007 5.694415 20 H 2.117755 5.787239 6.353563 7.442310 6.304511 21 H 2.173963 4.407642 5.184996 6.210511 5.391698 22 H 2.135840 5.744237 6.251720 7.268628 6.457667 23 O 3.371829 5.759821 5.040013 5.818249 4.755075 24 H 3.612720 5.672866 4.886864 5.661351 4.400734 25 H 3.579200 4.754789 3.963015 4.616017 4.003646 26 O 3.897954 4.294397 3.534127 4.083081 3.835879 27 H 4.525080 5.094729 4.358703 4.785630 4.739251 28 H 2.786562 3.903953 3.733572 4.518558 4.184446 6 7 8 9 10 6 H 0.000000 7 C 3.293418 0.000000 8 H 4.103095 1.103035 0.000000 9 H 2.751261 1.096322 1.780845 0.000000 10 H 2.884495 1.097598 1.778282 1.793386 0.000000 11 O 4.837344 2.383416 2.873729 2.575147 3.258166 12 H 4.387945 2.834357 3.347521 2.306238 3.770768 13 H 2.836164 4.002982 4.343694 4.113524 3.068172 14 O 3.403095 2.960659 4.026652 3.085766 2.887052 15 C 3.275185 3.472421 4.488521 3.743661 2.927774 16 H 3.482897 4.445699 5.491449 4.546351 3.891265 17 H 4.273739 3.901082 4.798190 4.417360 3.326316 18 H 2.600537 3.070533 4.006300 3.350772 2.270139 19 C 5.197653 2.582753 2.982769 3.485800 2.774919 20 H 6.049441 3.081266 3.094236 4.045086 3.395947 21 H 4.918942 2.708072 3.145116 3.686621 2.450014 22 H 5.706492 3.443898 3.977590 4.187264 3.641761 23 O 4.258439 3.395129 3.905982 2.587787 4.253705 24 H 4.274262 3.312690 3.600517 2.427854 4.207748 25 H 2.989213 3.400600 4.247947 2.530261 3.869718 26 O 2.460096 3.655894 4.622414 2.893241 3.851554 27 H 3.267286 4.502699 5.488221 3.789629 4.708622 28 H 2.774131 2.935125 4.028558 2.703221 2.968680 11 12 13 14 15 11 O 0.000000 12 H 1.697271 0.000000 13 H 6.235220 6.336128 0.000000 14 O 2.900156 3.428332 4.964646 0.000000 15 C 4.089510 4.674277 4.242646 1.399274 0.000000 16 H 4.966636 5.348015 4.651540 2.084228 1.105478 17 H 4.366167 5.282952 4.745671 2.031635 1.101087 18 H 4.334854 4.804243 3.140515 2.093492 1.104710 19 C 2.364995 3.922432 5.619022 2.893882 3.386348 20 H 2.793232 4.402075 6.226700 3.974364 4.460745 21 H 3.256975 4.634054 4.905067 2.940394 2.948942 22 H 2.574056 4.163819 6.394361 2.811564 3.419638 23 O 2.676033 0.987751 6.467309 3.919634 5.106207 24 H 3.082686 1.541580 6.271269 4.497991 5.562645 25 H 3.287165 2.119596 5.577585 3.031949 4.019259 26 O 3.827234 2.970244 5.177692 2.709607 3.459476 27 H 4.299859 3.430720 6.003491 3.047695 3.836934 28 H 3.006091 3.011861 4.832595 0.981094 1.950636 16 17 18 19 20 16 H 0.000000 17 H 1.780478 0.000000 18 H 1.786917 1.784843 0.000000 19 C 4.445532 3.089781 3.584595 0.000000 20 H 5.530531 4.103922 4.563587 1.101511 0.000000 21 H 4.020404 2.500594 2.976679 1.096790 1.783340 22 H 4.347998 2.997169 3.931756 1.096973 1.784184 23 O 5.644471 5.855279 5.172189 4.824708 5.344891 24 H 6.163584 6.317236 5.447744 5.112431 5.519423 25 H 4.322634 4.954147 4.094145 4.892153 5.686630 26 O 3.569849 4.483110 3.550789 5.037530 5.949607 27 H 3.740244 4.824065 4.137933 5.578335 6.522242 28 H 2.370287 2.851892 2.346365 3.578164 4.600037 21 22 23 24 25 21 H 0.000000 22 H 1.798905 0.000000 23 O 5.446683 5.075913 0.000000 24 H 5.680908 5.538837 0.963488 0.000000 25 H 5.242090 5.081157 1.699359 2.249578 0.000000 26 O 5.213244 5.180111 2.678930 3.186060 0.988372 27 H 5.805668 5.546734 3.094344 3.755667 1.543642 28 H 3.682153 3.619631 3.283050 3.861392 2.133799 26 27 28 26 O 0.000000 27 H 0.963499 0.000000 28 H 1.729744 2.151558 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9644007 0.6992994 0.5738544 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 628.4879590462 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 628.4687655732 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6408 LenP2D= 16632. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 2.85D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= -0.001087 -0.001213 -0.001170 Rot= 1.000000 -0.000044 0.000062 0.000067 Ang= -0.01 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12730800. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 2057. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 2047 1472. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 2057. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 1344 584. Error on total polarization charges = 0.00737 SCF Done: E(RwB97XD) = -576.902174779 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6408 LenP2D= 16632. LDataN: DoStor=T MaxTD1= 5 Len= 102 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 29 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=733301578. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 81 vectors produced by pass 0 Test12= 9.41D-15 1.15D-09 XBig12= 9.67D-02 6.00D-02. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.41D-15 1.15D-09 XBig12= 2.44D-02 6.65D-02. 81 vectors produced by pass 2 Test12= 9.41D-15 1.15D-09 XBig12= 4.97D-04 4.01D-03. 81 vectors produced by pass 3 Test12= 9.41D-15 1.15D-09 XBig12= 3.50D-06 2.29D-04. 81 vectors produced by pass 4 Test12= 9.41D-15 1.15D-09 XBig12= 1.80D-08 1.32D-05. 81 vectors produced by pass 5 Test12= 9.41D-15 1.15D-09 XBig12= 8.40D-11 7.64D-07. 53 vectors produced by pass 6 Test12= 9.41D-15 1.15D-09 XBig12= 3.52D-13 6.88D-08. 7 vectors produced by pass 7 Test12= 9.41D-15 1.15D-09 XBig12= 1.34D-15 3.75D-09. InvSVY: IOpt=1 It= 1 EMax= 4.39D-16 Solved reduced A of dimension 546 with 87 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6408 LenP2D= 16632. LDataN: DoStor=T MaxTD1= 6 Len= 172 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000457880 -0.000252307 -0.000789812 2 8 -0.000206719 -0.000025427 -0.000293691 3 6 -0.000142406 -0.000016248 -0.000094461 4 1 -0.000131895 -0.000109397 0.000002822 5 1 -0.000086913 0.000133552 -0.000051368 6 1 -0.000151399 -0.000073224 -0.000079663 7 6 -0.000284387 -0.000031290 -0.000300905 8 1 0.000483144 -0.000073828 -0.000307926 9 1 -0.000778397 0.000013471 -0.000171777 10 1 -0.000403505 0.000221675 0.000342790 11 8 -0.000553459 -0.000240285 -0.000910102 12 1 -0.000157340 0.000510522 -0.000604948 13 1 -0.000014584 0.000060304 -0.000106070 14 8 0.000302864 -0.000325088 0.001136523 15 6 0.000500047 -0.000195809 0.000847550 16 1 0.000700166 -0.000465800 0.000809045 17 1 0.000690779 -0.000266816 0.000613144 18 1 0.000335359 0.000097265 0.000715659 19 6 -0.000285205 -0.000246668 -0.000540551 20 1 -0.000041432 -0.000783472 -0.000386574 21 1 -0.000168251 0.000099942 -0.000210544 22 1 -0.000373651 -0.000090245 -0.000558863 23 8 0.000215744 0.000297061 -0.000352723 24 1 -0.000504602 0.000857648 -0.000182575 25 1 0.000511023 0.000132582 0.000086193 26 8 0.000248020 0.000177430 0.000368681 27 1 0.000518668 0.000847445 -0.000073294 28 1 0.000236208 -0.000252992 0.001093441 ------------------------------------------------------------------- Cartesian Forces: Max 0.001136523 RMS 0.000432903 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 40 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09994 NET REACTION COORDINATE UP TO THIS POINT = 2.49895 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.692198 -0.745885 -0.719770 2 8 0 2.904777 -0.552884 -0.412655 3 6 0 2.817510 0.852358 -0.438966 4 1 0 3.760749 1.336649 -0.126665 5 1 0 2.548477 1.236937 -1.438941 6 1 0 2.025080 1.156522 0.260076 7 6 0 -0.421469 -0.303744 -1.395452 8 1 0 -0.554538 -0.476318 -2.476807 9 1 0 -0.258011 0.768877 -1.238792 10 1 0 0.465004 -0.864516 -1.072566 11 8 0 -2.618399 0.031954 -0.536967 12 1 0 -2.251363 1.699378 -0.569027 13 1 0 3.537438 -0.833273 -1.080718 14 8 0 -0.653342 -0.490793 1.567813 15 6 0 0.479614 -1.268165 1.834203 16 1 0 0.957468 -0.995740 2.793473 17 1 0 0.163497 -2.320365 1.908383 18 1 0 1.246071 -1.197188 1.041822 19 6 0 -1.875617 -2.211939 -0.437450 20 1 0 -2.416410 -2.655912 -1.288373 21 1 0 -0.920272 -2.738088 -0.321979 22 1 0 -2.486863 -2.335251 0.465044 23 8 0 -1.899405 2.618756 -0.497434 24 1 0 -1.567033 2.817863 -1.379539 25 1 0 -0.653989 2.407874 0.648370 26 8 0 0.024372 2.126032 1.308935 27 1 0 -0.284871 2.492997 2.144400 28 1 0 -0.376277 0.443863 1.459583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.611263 0.000000 3 C 4.792776 1.408196 0.000000 4 H 5.867142 2.093995 1.105337 0.000000 5 H 4.736256 2.093722 1.104640 1.789305 0.000000 6 H 4.289220 2.036788 1.099600 1.787334 1.779627 7 C 1.505585 3.477337 3.569653 4.668154 3.346068 8 H 2.110477 4.029076 4.157991 5.237530 3.693388 9 H 2.149601 3.526015 3.178918 4.208280 2.852282 10 H 2.189077 2.546584 2.980502 4.074530 2.981812 11 O 1.223233 5.555444 5.498343 6.524117 5.381649 12 H 2.512907 5.628758 5.140801 6.039268 4.899905 13 H 5.242806 0.961866 1.942034 2.380892 2.322098 14 O 2.525338 4.072631 4.228242 5.069024 4.719880 15 C 3.392981 3.382517 3.889689 4.625572 4.611855 16 H 4.407498 3.777220 4.162197 4.671791 5.042766 17 H 3.581868 4.003226 4.756049 5.518641 5.435725 18 H 3.455475 2.298247 2.977045 3.756235 3.711524 19 C 1.504214 5.060163 5.604941 6.667660 5.698275 20 H 2.120376 5.788319 6.357938 7.446302 6.310868 21 H 2.173241 4.406170 5.184207 6.209153 5.392647 22 H 2.135734 5.746040 6.254156 7.270876 6.460677 23 O 3.378340 5.757314 5.037149 5.815378 4.751791 24 H 3.626467 5.682771 4.896131 5.670004 4.409113 25 H 3.591084 4.749388 3.956417 4.608484 3.997969 26 O 3.912821 4.293857 3.532567 4.079779 3.835678 27 H 4.546911 5.098018 4.357780 4.781414 4.737709 28 H 2.810112 3.906929 3.737864 4.519760 4.193399 6 7 8 9 10 6 H 0.000000 7 C 3.295262 0.000000 8 H 4.100138 1.103095 0.000000 9 H 2.758510 1.096256 1.780764 0.000000 10 H 2.879995 1.097522 1.778217 1.793978 0.000000 11 O 4.843741 2.382476 2.877645 2.570418 3.255441 12 H 4.389769 2.836193 3.354474 2.299537 3.769052 13 H 2.836237 4.006545 4.338290 4.122779 3.072604 14 O 3.405550 2.978203 4.045853 3.101627 2.891707 15 C 3.278025 3.488944 4.503477 3.759911 2.934699 16 H 3.491436 4.464014 5.507433 4.566227 3.899488 17 H 4.274476 3.914622 4.811027 4.430101 3.331135 18 H 2.599602 3.085326 4.017786 3.365839 2.278459 19 C 5.200818 2.583316 2.986069 3.484834 2.774423 20 H 6.054683 3.086090 3.103156 4.048497 3.399738 21 H 4.917506 2.706876 3.145258 3.684825 2.447986 22 H 5.708951 3.443010 3.980453 4.184071 3.638794 23 O 4.256000 3.395842 3.912297 2.581829 4.249046 24 H 4.283885 3.325207 3.616734 2.435506 4.217028 25 H 2.982293 3.403550 4.253844 2.530710 3.862940 26 O 2.458229 3.662827 4.630250 2.900436 3.848258 27 H 3.266913 4.513422 5.499555 3.797276 4.709998 28 H 2.777267 2.951641 4.046440 2.720450 2.971765 11 12 13 14 15 11 O 0.000000 12 H 1.707643 0.000000 13 H 6.240081 6.339272 0.000000 14 O 2.926570 3.452044 4.969371 0.000000 15 C 4.112230 4.694684 4.246903 1.399592 0.000000 16 H 4.993477 5.372771 4.657467 2.086127 1.105785 17 H 4.387720 5.303531 4.746540 2.032374 1.101162 18 H 4.351723 4.818399 3.144515 2.093664 1.104700 19 C 2.365731 3.931526 5.622782 2.911594 3.405618 20 H 2.798220 4.417381 6.230044 3.994239 4.479205 21 H 3.256223 4.639390 4.906647 2.948372 2.961330 22 H 2.573905 4.171689 6.398244 2.824875 3.437042 23 O 2.685155 0.987044 6.466529 3.935380 5.119025 24 H 3.094606 1.541508 6.282970 4.524259 5.586817 25 H 3.302866 2.129700 5.573405 3.040995 4.025484 26 O 3.844054 2.981232 5.177796 2.715528 3.464639 27 H 4.323403 3.443778 6.006289 3.061246 3.850584 28 H 3.030345 3.034390 4.837496 0.980847 1.950366 16 17 18 19 20 16 H 0.000000 17 H 1.780002 0.000000 18 H 1.786660 1.784494 0.000000 19 C 4.465913 3.110092 3.600403 0.000000 20 H 5.549837 4.121621 4.579460 1.101653 0.000000 21 H 4.033327 2.514669 2.987870 1.096745 1.783003 22 H 4.367985 3.017923 3.944953 1.096961 1.783889 23 O 5.661835 5.868427 5.179262 4.831126 5.358638 24 H 6.191180 6.340864 5.467831 5.126564 5.540033 25 H 4.333919 4.961065 4.094082 4.900414 5.700792 26 O 3.580501 4.488780 3.550731 5.047555 5.964094 27 H 3.759785 4.839958 4.144505 5.597575 6.545124 28 H 2.372888 2.851970 2.345119 3.591663 4.617576 21 22 23 24 25 21 H 0.000000 22 H 1.798859 0.000000 23 O 5.448418 5.080714 0.000000 24 H 5.692567 5.550059 0.963445 0.000000 25 H 5.243416 5.088248 1.705402 2.261449 0.000000 26 O 5.216502 5.188593 2.684523 3.199858 0.987905 27 H 5.818162 5.566056 3.098681 3.763991 1.543244 28 H 3.687100 3.628658 3.298484 3.887723 2.143019 26 27 28 26 O 0.000000 27 H 0.963481 0.000000 28 H 1.735773 2.162471 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9589129 0.6967003 0.5727724 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 627.3994987026 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 627.3803898259 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6408 LenP2D= 16615. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 2.86D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= -0.001004 -0.001444 -0.001162 Rot= 1.000000 -0.000074 0.000030 0.000062 Ang= -0.01 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12842283. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 2034. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 2034 316. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 2034. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2053 1542. Error on total polarization charges = 0.00737 SCF Done: E(RwB97XD) = -576.902537485 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6408 LenP2D= 16615. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000396002 -0.000195450 -0.000700721 2 8 -0.000210232 -0.000021601 -0.000273431 3 6 -0.000149058 -0.000016142 -0.000094019 4 1 -0.000133672 -0.000103670 0.000008604 5 1 -0.000082412 0.000128979 -0.000054648 6 1 -0.000158150 -0.000065817 -0.000083516 7 6 -0.000222489 -0.000012686 -0.000209265 8 1 0.000378518 -0.000143711 -0.000220195 9 1 -0.000628420 0.000039490 -0.000195993 10 1 -0.000282505 0.000230930 0.000317076 11 8 -0.000407878 -0.000176293 -0.000694764 12 1 -0.000097358 0.000365258 -0.000523642 13 1 -0.000029706 0.000051800 -0.000112389 14 8 0.000310679 -0.000261928 0.000984271 15 6 0.000406326 -0.000158119 0.000691818 16 1 0.000511003 -0.000341029 0.000705932 17 1 0.000596936 -0.000224489 0.000528120 18 1 0.000334711 0.000081190 0.000652331 19 6 -0.000238334 -0.000189736 -0.000452537 20 1 0.000000183 -0.000542200 -0.000382470 21 1 -0.000146826 0.000055027 -0.000153371 22 1 -0.000356486 -0.000106505 -0.000508182 23 8 0.000179064 0.000210985 -0.000229767 24 1 -0.000436564 0.000764307 -0.000174511 25 1 0.000410220 0.000030031 0.000056755 26 8 0.000190457 0.000066195 0.000293738 27 1 0.000493009 0.000779452 -0.000083901 28 1 0.000164989 -0.000244266 0.000908677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000984271 RMS 0.000363695 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 40 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09994 NET REACTION COORDINATE UP TO THIS POINT = 2.59889 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.698183 -0.748556 -0.729726 2 8 0 2.901010 -0.553245 -0.417190 3 6 0 2.814948 0.852136 -0.440550 4 1 0 3.758381 1.334896 -0.126470 5 1 0 2.547071 1.239133 -1.439932 6 1 0 2.022259 1.155427 0.258569 7 6 0 -0.424921 -0.303880 -1.398362 8 1 0 -0.548528 -0.479286 -2.480498 9 1 0 -0.267907 0.769794 -1.242442 10 1 0 0.461024 -0.860651 -1.067163 11 8 0 -2.624320 0.029137 -0.547583 12 1 0 -2.252558 1.704773 -0.577431 13 1 0 3.536828 -0.832448 -1.082787 14 8 0 -0.649077 -0.494981 1.582634 15 6 0 0.486151 -1.270580 1.845507 16 1 0 0.965435 -1.001024 2.805178 17 1 0 0.173173 -2.324006 1.916910 18 1 0 1.251690 -1.195746 1.052552 19 6 0 -1.879332 -2.214558 -0.444529 20 1 0 -2.416207 -2.663959 -1.295252 21 1 0 -0.922693 -2.737331 -0.324403 22 1 0 -2.492941 -2.336992 0.456484 23 8 0 -1.896920 2.621643 -0.499717 24 1 0 -1.573792 2.830398 -1.383163 25 1 0 -0.647640 2.407713 0.649163 26 8 0 0.027675 2.126059 1.312323 27 1 0 -0.276890 2.506246 2.143757 28 1 0 -0.373737 0.439889 1.474122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.613935 0.000000 3 C 4.797310 1.408207 0.000000 4 H 5.871863 2.093963 1.105337 0.000000 5 H 4.741042 2.093775 1.104668 1.789309 0.000000 6 H 4.294597 2.036766 1.099595 1.787340 1.779702 7 C 1.505326 3.476593 3.570788 4.669402 3.348934 8 H 2.111733 4.020201 4.152956 5.232797 3.690322 9 H 2.148012 3.531786 3.186504 4.216127 2.860661 10 H 2.188288 2.543716 2.977791 4.071595 2.983227 11 O 1.222993 5.557467 5.502219 6.528492 5.385505 12 H 2.519792 5.628817 5.140558 6.039169 4.898690 13 H 5.247574 0.961893 1.942010 2.379287 2.323494 14 O 2.551849 4.075023 4.231722 5.069041 4.728470 15 C 3.416965 3.386135 3.892977 4.624357 4.619541 16 H 4.433300 3.785579 4.170089 4.674572 5.053794 17 H 3.603983 4.003088 4.756518 5.515132 5.440565 18 H 3.475377 2.300697 2.977742 3.752032 3.717409 19 C 1.504431 5.060867 5.607217 6.669602 5.701916 20 H 2.122298 5.787823 6.360693 7.448653 6.315789 21 H 2.172762 4.404492 5.183408 6.207629 5.394065 22 H 2.135852 5.748023 6.256908 7.273350 6.464270 23 O 3.383880 5.753856 5.033523 5.811838 4.748094 24 H 3.640242 5.692627 4.905413 5.678721 4.417789 25 H 3.600974 4.743133 3.949280 4.600605 3.992002 26 O 3.925808 4.292545 3.530487 4.076056 3.835219 27 H 4.568448 5.100783 4.355937 4.775920 4.735310 28 H 2.832579 3.909904 3.742142 4.520767 4.202574 6 7 8 9 10 6 H 0.000000 7 C 3.296011 0.000000 8 H 4.096793 1.103206 0.000000 9 H 2.765250 1.096240 1.780935 0.000000 10 H 2.873949 1.097536 1.778244 1.794551 0.000000 11 O 4.848618 2.381613 2.881591 2.565947 3.252850 12 H 4.390300 2.837053 3.360878 2.292437 3.766267 13 H 2.836337 4.009293 4.332257 4.131426 3.075973 14 O 3.407790 2.995514 4.064407 3.118654 2.896112 15 C 3.280778 3.505317 4.517856 3.777189 2.941482 16 H 3.500339 4.482059 5.522922 4.586956 3.907577 17 H 4.275005 3.928060 4.822970 4.443834 3.336009 18 H 2.598500 3.100553 4.029459 3.382237 2.287058 19 C 5.203225 2.583756 2.987871 3.484209 2.774528 20 H 6.058221 3.089631 3.108992 4.050758 3.403293 21 H 4.915909 2.706076 3.144442 3.683947 2.447099 22 H 5.711671 3.442485 3.982170 4.182015 3.636894 23 O 4.252616 3.396031 3.918854 2.575785 4.243615 24 H 4.293296 3.338238 3.634462 2.443609 4.226603 25 H 2.974751 3.405099 4.259033 2.530839 3.854493 26 O 2.455787 3.668414 4.637384 2.907516 3.843200 27 H 3.265690 4.523862 5.510982 3.805482 4.710681 28 H 2.780353 2.967655 4.063798 2.738569 2.974283 11 12 13 14 15 11 O 0.000000 12 H 1.716640 0.000000 13 H 6.244079 6.341125 0.000000 14 O 2.951967 3.475046 4.973948 0.000000 15 C 4.134147 4.714221 4.251293 1.399786 0.000000 16 H 5.018823 5.396189 4.664413 2.087425 1.106048 17 H 4.408738 5.323247 4.747326 2.033020 1.101254 18 H 4.368549 4.832143 3.148574 2.094034 1.104729 19 C 2.366388 3.939304 5.626045 2.929141 3.425036 20 H 2.802693 4.430335 6.232030 4.013658 4.497728 21 H 3.255562 4.643797 4.908264 2.956314 2.974005 22 H 2.573709 4.178831 6.402431 2.839200 3.455664 23 O 2.693044 0.986493 6.465009 3.950524 5.131130 24 H 3.106262 1.541739 6.294848 4.550735 5.611211 25 H 3.316185 2.138788 5.568490 3.049099 4.030703 26 O 3.858680 2.991340 5.177208 2.720462 3.468666 27 H 4.346240 3.456947 6.008487 3.075832 3.864661 28 H 3.053053 3.055940 4.842432 0.980596 1.950138 16 17 18 19 20 16 H 0.000000 17 H 1.779601 0.000000 18 H 1.786492 1.784176 0.000000 19 C 4.486197 3.130679 3.616978 0.000000 20 H 5.569056 4.139860 4.595792 1.101783 0.000000 21 H 4.046488 2.528882 3.000072 1.096758 1.782839 22 H 4.388797 3.039930 3.959798 1.096965 1.783641 23 O 5.677951 5.880885 5.186111 4.836547 5.370301 24 H 6.218494 6.364766 5.488706 5.140619 5.559258 25 H 4.343951 4.966899 4.093300 4.906996 5.712306 26 O 3.589800 4.493303 3.549660 5.056101 5.976311 27 H 3.779127 4.856475 4.151149 5.617209 6.567685 28 H 2.375147 2.852067 2.344150 3.604736 4.634112 21 22 23 24 25 21 H 0.000000 22 H 1.798814 0.000000 23 O 5.449629 5.085039 0.000000 24 H 5.704779 5.561570 0.963570 0.000000 25 H 5.243564 5.094555 1.710669 2.273052 0.000000 26 O 5.218681 5.196614 2.689453 3.213477 0.987503 27 H 5.831293 5.587014 3.102542 3.771762 1.543041 28 H 3.691987 3.638362 3.313032 3.913917 2.151259 26 27 28 26 O 0.000000 27 H 0.963631 0.000000 28 H 1.740828 2.174310 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9538083 0.6943028 0.5719217 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 626.4010361588 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 626.3820097151 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6407 LenP2D= 16606. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 2.87D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= -0.000953 -0.001569 -0.001022 Rot= 1.000000 -0.000097 -0.000010 0.000063 Ang= -0.01 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12966723. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2054. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 2066 1481. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2073. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2062 1547. Error on total polarization charges = 0.00737 SCF Done: E(RwB97XD) = -576.902844700 A.U. after 10 cycles NFock= 10 Conv=0.91D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6407 LenP2D= 16606. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000297096 -0.000153124 -0.000574534 2 8 -0.000200962 -0.000018683 -0.000265911 3 6 -0.000149523 -0.000013707 -0.000092721 4 1 -0.000139917 -0.000098732 0.000012093 5 1 -0.000077186 0.000120446 -0.000054629 6 1 -0.000162690 -0.000058241 -0.000089498 7 6 -0.000153817 -0.000016538 -0.000185809 8 1 0.000324564 -0.000178326 -0.000122997 9 1 -0.000506229 0.000041463 -0.000222648 10 1 -0.000229823 0.000241678 0.000285030 11 8 -0.000325746 -0.000104282 -0.000542381 12 1 -0.000042965 0.000269241 -0.000430318 13 1 -0.000057270 0.000047788 -0.000106493 14 8 0.000293700 -0.000234416 0.000873575 15 6 0.000343675 -0.000133016 0.000598416 16 1 0.000387199 -0.000261940 0.000621100 17 1 0.000507578 -0.000177705 0.000445133 18 1 0.000298974 0.000086341 0.000594439 19 6 -0.000199233 -0.000154206 -0.000405944 20 1 0.000040360 -0.000368570 -0.000369572 21 1 -0.000133762 0.000054764 -0.000099094 22 1 -0.000341276 -0.000102958 -0.000477117 23 8 0.000189603 0.000148700 -0.000288739 24 1 -0.000425644 0.000630071 -0.000002491 25 1 0.000319922 -0.000042140 0.000028766 26 8 0.000093261 0.000058864 0.000362628 27 1 0.000519981 0.000627093 -0.000243246 28 1 0.000124320 -0.000209866 0.000752962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000873575 RMS 0.000312799 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 40 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09993 NET REACTION COORDINATE UP TO THIS POINT = 2.69882 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.703616 -0.750746 -0.739124 2 8 0 2.896665 -0.553606 -0.422169 3 6 0 2.811951 0.851922 -0.442363 4 1 0 3.755546 1.332983 -0.126185 5 1 0 2.545526 1.241531 -1.441148 6 1 0 2.018870 1.154309 0.256692 7 6 0 -0.427933 -0.303898 -1.401074 8 1 0 -0.542439 -0.483366 -2.483597 9 1 0 -0.277181 0.770951 -1.247128 10 1 0 0.457550 -0.856266 -1.061329 11 8 0 -2.629581 0.026930 -0.557326 12 1 0 -2.253162 1.709139 -0.585468 13 1 0 3.535681 -0.831616 -1.085226 14 8 0 -0.644828 -0.499144 1.597953 15 6 0 0.492651 -1.272839 1.857147 16 1 0 0.972843 -1.006068 2.817394 17 1 0 0.182815 -2.327496 1.925351 18 1 0 1.257484 -1.193876 1.063868 19 6 0 -1.882908 -2.216716 -0.451745 20 1 0 -2.415146 -2.670519 -1.303164 21 1 0 -0.925194 -2.736322 -0.326219 22 1 0 -2.499832 -2.338808 0.447061 23 8 0 -1.894466 2.623787 -0.501582 24 1 0 -1.580673 2.842690 -1.385967 25 1 0 -0.641938 2.406416 0.649592 26 8 0 0.030676 2.125177 1.315170 27 1 0 -0.267992 2.519534 2.142214 28 1 0 -0.371367 0.435916 1.488371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.615399 0.000000 3 C 4.800725 1.408223 0.000000 4 H 5.875378 2.093920 1.105332 0.000000 5 H 4.745231 2.093832 1.104694 1.789312 0.000000 6 H 4.298579 2.036750 1.099588 1.787334 1.779784 7 C 1.505064 3.474703 3.570980 4.669713 3.351331 8 H 2.112584 4.010219 4.147477 5.227733 3.687479 9 H 2.146706 3.536708 3.193265 4.223184 2.868234 10 H 2.187599 2.539569 2.973925 4.067442 2.984068 11 O 1.222800 5.558298 5.504916 6.531577 5.388704 12 H 2.525202 5.627380 5.139132 6.037964 4.896760 13 H 5.251339 0.961912 1.941998 2.377727 2.324870 14 O 2.578035 4.077503 4.235279 5.068790 4.737556 15 C 3.440464 3.389965 3.896346 4.622813 4.627645 16 H 4.458412 3.794811 4.178572 4.677526 5.065591 17 H 3.625492 4.002813 4.756797 5.511107 5.445518 18 H 3.495034 2.303295 2.978319 3.747206 3.723622 19 C 1.504593 5.060744 5.608772 6.670721 5.705210 20 H 2.123663 5.785569 6.361691 7.449211 6.319133 21 H 2.172313 4.402279 5.182204 6.205528 5.395580 22 H 2.136103 5.750190 6.259942 7.276016 6.468369 23 O 3.388262 5.749528 5.029253 5.807731 4.744149 24 H 3.653259 5.701780 4.914133 5.686959 4.426317 25 H 3.608790 4.736255 3.941849 4.592598 3.985985 26 O 3.936854 4.290468 3.527831 4.071822 3.834396 27 H 4.588883 5.102480 4.352818 4.768899 4.731771 28 H 2.853907 3.912717 3.746240 4.521386 4.211812 6 7 8 9 10 6 H 0.000000 7 C 3.295664 0.000000 8 H 4.092856 1.103257 0.000000 9 H 2.771333 1.096233 1.781159 0.000000 10 H 2.866585 1.097550 1.778167 1.795045 0.000000 11 O 4.851979 2.380884 2.885669 2.561870 3.250297 12 H 4.389457 2.837075 3.366980 2.285278 3.762407 13 H 2.836434 4.011045 4.325250 4.139124 3.078323 14 O 3.410011 3.013192 4.082865 3.137323 2.900785 15 C 3.283573 3.521694 4.531748 3.795556 2.948265 16 H 3.509787 4.500076 5.538032 4.608763 3.915668 17 H 4.275335 3.941201 4.833801 4.458317 3.340696 18 H 2.597155 3.115868 4.040923 3.399477 2.295722 19 C 5.204764 2.583999 2.988274 3.483841 2.774916 20 H 6.059947 3.091843 3.111927 4.051882 3.406226 21 H 4.913686 2.705415 3.142705 3.683607 2.446830 22 H 5.714611 3.442270 3.982814 4.181035 3.635832 23 O 4.248358 3.395754 3.925655 2.569913 4.237460 24 H 4.301822 3.351128 3.653132 2.451627 4.235802 25 H 2.966824 3.405412 4.263522 2.530878 3.844635 26 O 2.452728 3.672698 4.643661 2.914460 3.836531 27 H 3.263246 4.533458 5.521853 3.813826 4.710108 28 H 2.783228 2.983189 4.080548 2.757548 2.976206 11 12 13 14 15 11 O 0.000000 12 H 1.724039 0.000000 13 H 6.247098 6.341601 0.000000 14 O 2.976781 3.497225 4.978619 0.000000 15 C 4.155407 4.732658 4.255852 1.399872 0.000000 16 H 5.043141 5.418388 4.672154 2.088268 1.106266 17 H 4.429060 5.341593 4.747941 2.033483 1.101341 18 H 4.384964 4.844837 3.152780 2.094442 1.104761 19 C 2.366984 3.945543 5.628580 2.946890 3.444585 20 H 2.806864 4.441028 6.232288 4.033035 4.516233 21 H 3.254828 4.646810 4.909522 2.964120 2.986495 22 H 2.573391 4.184834 6.406790 2.854813 3.475570 23 O 2.699476 0.986043 6.462736 3.965142 5.142531 24 H 3.116947 1.542070 6.306192 4.576838 5.635073 25 H 3.327060 2.146535 5.562998 3.056416 4.035145 26 O 3.871156 3.000238 5.175866 2.724580 3.471840 27 H 4.367802 3.469566 6.009535 3.090412 3.878393 28 H 3.074357 3.076208 4.847171 0.980371 1.949966 16 17 18 19 20 16 H 0.000000 17 H 1.779341 0.000000 18 H 1.786378 1.783861 0.000000 19 C 4.506468 3.151201 3.633917 0.000000 20 H 5.588189 4.158170 4.612107 1.101875 0.000000 21 H 4.059387 2.542516 3.012568 1.096797 1.782894 22 H 4.410685 3.063016 3.976022 1.096975 1.783393 23 O 5.693234 5.892394 5.192300 4.840774 5.379899 24 H 6.245129 6.387922 5.509147 5.153805 5.576619 25 H 4.353382 4.971690 4.091642 4.911853 5.721258 26 O 3.598479 4.496861 3.547439 5.063183 5.986352 27 H 3.798080 4.872777 4.156840 5.636368 6.589199 28 H 2.377504 2.852107 2.342986 3.617356 4.649692 21 22 23 24 25 21 H 0.000000 22 H 1.798739 0.000000 23 O 5.449864 5.088589 0.000000 24 H 5.716476 5.572501 0.963598 0.000000 25 H 5.242156 5.099994 1.715016 2.283650 0.000000 26 O 5.219388 5.204253 2.693580 3.226052 0.987167 27 H 5.843723 5.608756 3.105792 3.778310 1.542904 28 H 3.696289 3.648806 3.326638 3.939137 2.158617 26 27 28 26 O 0.000000 27 H 0.963702 0.000000 28 H 1.745061 2.186243 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9490608 0.6920821 0.5713087 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 625.4913578327 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 625.4724102850 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6405 LenP2D= 16589. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 2.88D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= -0.000929 -0.001590 -0.000854 Rot= 1.000000 -0.000104 -0.000045 0.000063 Ang= -0.01 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13079232. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2088. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2069 1807. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2088. Iteration 1 A^-1*A deviation from orthogonality is 1.22D-15 for 1934 726. Error on total polarization charges = 0.00737 SCF Done: E(RwB97XD) = -576.903105318 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6405 LenP2D= 16589. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000164249 -0.000083308 -0.000311438 2 8 -0.000196872 -0.000014902 -0.000249404 3 6 -0.000142745 -0.000008030 -0.000088418 4 1 -0.000143325 -0.000093166 0.000014138 5 1 -0.000071592 0.000111241 -0.000055078 6 1 -0.000163190 -0.000049594 -0.000095348 7 6 -0.000104813 -0.000014315 -0.000166938 8 1 0.000291212 -0.000201809 -0.000073793 9 1 -0.000412614 0.000032270 -0.000256903 10 1 -0.000188348 0.000235756 0.000258846 11 8 -0.000258110 -0.000068060 -0.000437699 12 1 -0.000011092 0.000198207 -0.000347900 13 1 -0.000079187 0.000041456 -0.000106277 14 8 0.000195362 -0.000205456 0.000645542 15 6 0.000301980 -0.000116870 0.000534449 16 1 0.000309741 -0.000219751 0.000555640 17 1 0.000443293 -0.000137833 0.000387477 18 1 0.000254315 0.000098987 0.000539298 19 6 -0.000160107 -0.000112219 -0.000351400 20 1 0.000084122 -0.000256322 -0.000365200 21 1 -0.000138349 0.000058548 -0.000075733 22 1 -0.000333069 -0.000088432 -0.000460699 23 8 0.000171931 0.000094550 -0.000264487 24 1 -0.000384166 0.000514919 0.000077121 25 1 0.000244299 -0.000081332 0.000007379 26 8 0.000037071 0.000034675 0.000353040 27 1 0.000516853 0.000495359 -0.000331382 28 1 0.000101649 -0.000164569 0.000665167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000665167 RMS 0.000266771 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 40 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09992 NET REACTION COORDINATE UP TO THIS POINT = 2.79874 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.708042 -0.752252 -0.746888 2 8 0 2.891655 -0.553943 -0.427609 3 6 0 2.808504 0.851748 -0.444428 4 1 0 3.752230 1.330897 -0.125796 5 1 0 2.543864 1.244159 -1.442621 6 1 0 2.014866 1.153225 0.254370 7 6 0 -0.430415 -0.303831 -1.403439 8 1 0 -0.536380 -0.488951 -2.485933 9 1 0 -0.285863 0.772385 -1.253307 10 1 0 0.454772 -0.851232 -1.054945 11 8 0 -2.634018 0.025369 -0.565756 12 1 0 -2.253337 1.712642 -0.592981 13 1 0 3.533819 -0.830792 -1.088130 14 8 0 -0.640766 -0.503580 1.612022 15 6 0 0.498996 -1.274928 1.868939 16 1 0 0.979139 -1.010584 2.830117 17 1 0 0.192613 -2.330862 1.933929 18 1 0 1.263684 -1.191600 1.075965 19 6 0 -1.886250 -2.218344 -0.458903 20 1 0 -2.412768 -2.675286 -1.312333 21 1 0 -0.927868 -2.735270 -0.327452 22 1 0 -2.507881 -2.340925 0.436590 23 8 0 -1.892122 2.625337 -0.502913 24 1 0 -1.587657 2.854690 -1.387921 25 1 0 -0.636819 2.404034 0.649586 26 8 0 0.033414 2.123140 1.317321 27 1 0 -0.257957 2.532749 2.139650 28 1 0 -0.369414 0.432003 1.502866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.615028 0.000000 3 C 4.802446 1.408249 0.000000 4 H 5.877061 2.093873 1.105319 0.000000 5 H 4.748517 2.093891 1.104721 1.789329 0.000000 6 H 4.300397 2.036731 1.099576 1.787324 1.779855 7 C 1.504816 3.471448 3.570106 4.668964 3.353229 8 H 2.113385 3.999043 4.141674 5.222478 3.685116 9 H 2.145594 3.540839 3.199326 4.229588 2.875025 10 H 2.186884 2.533837 2.968657 4.061802 2.984169 11 O 1.222676 5.557675 5.506239 6.533157 5.391179 12 H 2.529177 5.624562 5.136675 6.035795 4.894334 13 H 5.253544 0.961930 1.942003 2.376276 2.326176 14 O 2.601033 4.079292 4.238320 5.067912 4.746293 15 C 3.462190 3.393931 3.899775 4.620912 4.636131 16 H 4.481367 3.805130 4.187780 4.680811 5.078239 17 H 3.645721 4.002390 4.756940 5.506525 5.450711 18 H 3.513827 2.305998 2.978814 3.741668 3.730289 19 C 1.504699 5.059604 5.609491 6.670872 5.708112 20 H 2.124717 5.780981 6.360417 7.447454 6.320382 21 H 2.171856 4.399656 5.180816 6.203040 5.397442 22 H 2.136409 5.752837 6.263649 7.279254 6.473360 23 O 3.391389 5.744390 5.024432 5.803146 4.740114 24 H 3.665440 5.710097 4.922213 5.694673 4.434667 25 H 3.613835 4.728648 3.934045 4.584386 3.979873 26 O 3.944808 4.287318 3.524389 4.066919 3.833047 27 H 4.607178 5.102797 4.348149 4.760073 4.726873 28 H 2.873288 3.915788 3.750640 4.522002 4.221692 6 7 8 9 10 6 H 0.000000 7 C 3.294046 0.000000 8 H 4.088381 1.103310 0.000000 9 H 2.776956 1.096210 1.781318 0.000000 10 H 2.857629 1.097566 1.778021 1.795555 0.000000 11 O 4.853534 2.380326 2.889929 2.558240 3.247824 12 H 4.387312 2.836555 3.373162 2.278391 3.757753 13 H 2.836520 4.011516 4.317086 4.145773 3.079294 14 O 3.411833 3.029381 4.099310 3.156604 2.904096 15 C 3.286430 3.537695 4.544741 3.815221 2.954754 16 H 3.519840 4.517670 5.552413 4.631799 3.923526 17 H 4.275557 3.954118 4.843475 4.474098 3.345355 18 H 2.595669 3.131382 4.052291 3.418163 2.304553 19 C 5.205281 2.583983 2.986938 3.483788 2.775724 20 H 6.059373 3.092220 3.110985 4.051376 3.408256 21 H 4.911069 2.705015 3.139786 3.684158 2.447558 22 H 5.718175 3.442575 3.982181 4.181604 3.636093 23 O 4.243248 3.395226 3.933090 2.564487 4.230742 24 H 4.309324 3.363882 3.672975 2.459427 4.244554 25 H 2.958405 3.404416 4.267427 2.531097 3.833243 26 O 2.448827 3.675304 4.648917 2.921405 3.827803 27 H 3.259309 4.541960 5.532107 3.822540 4.707944 28 H 2.786341 2.998630 4.097140 2.778368 2.977981 11 12 13 14 15 11 O 0.000000 12 H 1.729899 0.000000 13 H 6.248848 6.340773 0.000000 14 O 2.999260 3.517678 4.982474 0.000000 15 C 4.175439 4.749942 4.260477 1.400014 0.000000 16 H 5.065576 5.438976 4.680959 2.089235 1.106471 17 H 4.448606 5.358905 4.748338 2.033988 1.101404 18 H 4.400949 4.856896 3.157056 2.094674 1.104763 19 C 2.367451 3.950365 5.630132 2.963171 3.463854 20 H 2.810670 4.449359 6.230115 4.050698 4.534299 21 H 3.254054 4.648795 4.910430 2.970594 2.998779 22 H 2.572927 4.190013 6.411506 2.871166 3.497039 23 O 2.704477 0.985698 6.459733 3.978563 5.153173 24 H 3.126641 1.542509 6.316816 4.601547 5.658180 25 H 3.335252 2.152934 5.556796 3.062763 4.038769 26 O 3.880956 3.007822 5.173466 2.727824 3.473890 27 H 4.387692 3.481578 6.009121 3.105515 3.891614 28 H 3.094024 3.095444 4.852128 0.980236 1.949810 16 17 18 19 20 16 H 0.000000 17 H 1.779019 0.000000 18 H 1.786276 1.783596 0.000000 19 C 4.526234 3.171747 3.651317 0.000000 20 H 5.606796 4.176705 4.628347 1.101980 0.000000 21 H 4.072034 2.555948 3.025789 1.096808 1.782840 22 H 4.433745 3.087847 3.994303 1.096977 1.783136 23 O 5.707289 5.903239 5.198171 4.843885 5.387285 24 H 6.270616 6.410460 5.529317 5.166034 5.591704 25 H 4.361841 4.975614 4.089291 4.914897 5.727357 26 O 3.605991 4.499298 3.543913 5.068389 5.993645 27 H 3.816066 4.888767 4.161441 5.654795 6.609314 28 H 2.379338 2.852212 2.342081 3.629556 4.664321 21 22 23 24 25 21 H 0.000000 22 H 1.798808 0.000000 23 O 5.449466 5.091717 0.000000 24 H 5.727789 5.583016 0.963609 0.000000 25 H 5.239443 5.104985 1.718433 2.293168 0.000000 26 O 5.218572 5.211693 2.696877 3.237495 0.986907 27 H 5.855544 5.631631 3.108409 3.783584 1.542853 28 H 3.700481 3.660481 3.339536 3.963607 2.165294 26 27 28 26 O 0.000000 27 H 0.963795 0.000000 28 H 1.748325 2.197964 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9448894 0.6902022 0.5709701 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 624.7150516789 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 624.6961788730 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6403 LenP2D= 16580. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 2.88D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= -0.000872 -0.001628 -0.000775 Rot= 1.000000 -0.000124 -0.000092 0.000064 Ang= -0.02 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13104300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2088. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 1641 1046. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2088. Iteration 1 A^-1*A deviation from orthogonality is 1.22D-15 for 1752 990. Error on total polarization charges = 0.00737 SCF Done: E(RwB97XD) = -576.903325635 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6403 LenP2D= 16580. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000136924 -0.000044758 -0.000265489 2 8 -0.000187336 -0.000007968 -0.000226986 3 6 -0.000137422 -0.000005622 -0.000085522 4 1 -0.000141047 -0.000085852 0.000014744 5 1 -0.000063511 0.000101164 -0.000054895 6 1 -0.000160238 -0.000039576 -0.000098897 7 6 -0.000050611 -0.000006981 -0.000121120 8 1 0.000243583 -0.000230266 -0.000020575 9 1 -0.000312354 0.000030277 -0.000261790 10 1 -0.000145173 0.000236928 0.000232663 11 8 -0.000160009 -0.000045271 -0.000294396 12 1 0.000010677 0.000156685 -0.000264470 13 1 -0.000098594 0.000034373 -0.000106820 14 8 0.000161152 -0.000168800 0.000534379 15 6 0.000246363 -0.000085909 0.000461622 16 1 0.000215077 -0.000159882 0.000489922 17 1 0.000384746 -0.000106329 0.000333675 18 1 0.000232587 0.000093732 0.000483498 19 6 -0.000128984 -0.000078582 -0.000274658 20 1 0.000129491 -0.000143361 -0.000355730 21 1 -0.000138440 0.000046847 -0.000053237 22 1 -0.000316751 -0.000085544 -0.000439730 23 8 0.000144617 0.000058222 -0.000242550 24 1 -0.000339870 0.000408111 0.000140138 25 1 0.000187518 -0.000111884 -0.000006905 26 8 -0.000022409 0.000050106 0.000396669 27 1 0.000522469 0.000358345 -0.000433569 28 1 0.000061390 -0.000168207 0.000520028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000534379 RMS 0.000231919 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 40 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09990 NET REACTION COORDINATE UP TO THIS POINT = 2.89864 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.711655 -0.753230 -0.753579 2 8 0 2.886068 -0.554223 -0.433346 3 6 0 2.804656 0.851638 -0.446746 4 1 0 3.748481 1.328710 -0.125360 5 1 0 2.542143 1.246931 -1.444391 6 1 0 2.010302 1.152266 0.251577 7 6 0 -0.432322 -0.303688 -1.405459 8 1 0 -0.530249 -0.495943 -2.487523 9 1 0 -0.293656 0.774010 -1.260569 10 1 0 0.452667 -0.845676 -1.048037 11 8 0 -2.637394 0.024467 -0.572357 12 1 0 -2.253224 1.715571 -0.599487 13 1 0 3.531103 -0.830028 -1.091519 14 8 0 -0.637022 -0.508275 1.625442 15 6 0 0.505151 -1.276715 1.880984 16 1 0 0.984317 -1.014279 2.843365 17 1 0 0.202592 -2.334000 1.942773 18 1 0 1.270170 -1.188920 1.088796 19 6 0 -1.889416 -2.219525 -0.466153 20 1 0 -2.409128 -2.678372 -1.322850 21 1 0 -0.930790 -2.734319 -0.328309 22 1 0 -2.516990 -2.343300 0.425027 23 8 0 -1.890098 2.626595 -0.503646 24 1 0 -1.594505 2.866022 -1.388942 25 1 0 -0.632266 2.400865 0.649255 26 8 0 0.036029 2.120311 1.318743 27 1 0 -0.246977 2.545302 2.136182 28 1 0 -0.367987 0.427807 1.516130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.613156 0.000000 3 C 4.802792 1.408280 0.000000 4 H 5.877263 2.093812 1.105302 0.000000 5 H 4.751070 2.093956 1.104747 1.789353 0.000000 6 H 4.300490 2.036711 1.099560 1.787311 1.779923 7 C 1.504569 3.466912 3.568184 4.667172 3.354606 8 H 2.113878 3.986761 4.135497 5.216963 3.683114 9 H 2.144812 3.543888 3.204352 4.235005 2.880834 10 H 2.186216 2.526704 2.962141 4.054834 2.983624 11 O 1.222557 5.555433 5.505988 6.533013 5.392816 12 H 2.532196 5.620666 5.133406 6.032820 4.891731 13 H 5.254200 0.961941 1.942024 2.375051 2.327299 14 O 2.621942 4.080794 4.241283 5.066800 4.755178 15 C 3.482698 3.398071 3.903324 4.618750 4.645024 16 H 4.502713 3.816431 4.197632 4.684392 5.091635 17 H 3.665173 4.001824 4.756977 5.501450 5.456139 18 H 3.532061 2.308870 2.979331 3.735594 3.737422 19 C 1.504737 5.057623 5.609521 6.670232 5.710690 20 H 2.125256 5.774282 6.357050 7.443578 6.319642 21 H 2.171479 4.396846 5.179447 6.200401 5.399746 22 H 2.136820 5.755922 6.267977 7.283043 6.479145 23 O 3.393747 5.738842 5.019405 5.798378 4.736374 24 H 3.676464 5.717235 4.929310 5.701532 4.442566 25 H 3.616813 4.720513 3.926036 4.576079 3.973889 26 O 3.950462 4.283184 3.520196 4.061325 3.831228 27 H 4.623452 5.101520 4.341945 4.749564 4.720749 28 H 2.889960 3.918382 3.754755 4.522326 4.231372 6 7 8 9 10 6 H 0.000000 7 C 3.291198 0.000000 8 H 4.083339 1.103365 0.000000 9 H 2.781705 1.096200 1.781621 0.000000 10 H 2.847279 1.097591 1.777795 1.795981 0.000000 11 O 4.853027 2.379935 2.894607 2.555104 3.245288 12 H 4.383979 2.835962 3.379958 2.272327 3.752736 13 H 2.836588 4.010527 4.307554 4.150939 3.078783 14 O 3.413682 3.044687 4.114370 3.176667 2.906674 15 C 3.289437 3.553357 4.556920 3.835742 2.961033 16 H 3.530429 4.534789 5.566054 4.655477 3.931169 17 H 4.275747 3.966855 4.852117 4.490811 3.350014 18 H 2.594202 3.146970 4.063469 3.437755 2.313478 19 C 5.204988 2.583766 2.983958 3.484077 2.776940 20 H 6.056730 3.090908 3.106388 4.049450 3.409424 21 H 4.908343 2.704938 3.135756 3.685569 2.449272 22 H 5.722363 3.443332 3.980304 4.183547 3.637535 23 O 4.237585 3.394840 3.941472 2.560006 4.223929 24 H 4.315425 3.376093 3.693553 2.466820 4.252508 25 H 2.949629 3.402416 4.270981 2.531549 3.820721 26 O 2.444116 3.676465 4.653291 2.928150 3.817369 27 H 3.253858 4.549101 5.541486 3.831132 4.703986 28 H 2.789300 3.012459 4.112042 2.799185 2.978286 11 12 13 14 15 11 O 0.000000 12 H 1.734403 0.000000 13 H 6.249004 6.338817 0.000000 14 O 3.019209 3.536653 4.985847 0.000000 15 C 4.193751 4.766041 4.265172 1.400128 0.000000 16 H 5.085562 5.457746 4.690776 2.090004 1.106639 17 H 4.466964 5.375235 4.748457 2.034434 1.101459 18 H 4.415970 4.868333 3.161391 2.094910 1.104774 19 C 2.367752 3.954126 5.630613 2.978529 3.483087 20 H 2.814372 4.455816 6.225451 4.067199 4.552167 21 H 3.253146 4.650150 4.910937 2.976360 3.011231 22 H 2.572079 4.194477 6.416333 2.888355 3.520050 23 O 2.708180 0.985398 6.456257 3.991319 5.163284 24 H 3.135101 1.542947 6.326224 4.624843 5.680074 25 H 3.340679 2.157890 5.550010 3.068561 4.041716 26 O 3.887931 3.013984 5.170048 2.730664 3.475050 27 H 4.405097 3.492473 6.007062 3.120468 3.903669 28 H 3.110413 3.112602 4.856427 0.980091 1.949585 16 17 18 19 20 16 H 0.000000 17 H 1.778714 0.000000 18 H 1.786260 1.783314 0.000000 19 C 4.545753 3.192574 3.669195 0.000000 20 H 5.625125 4.195709 4.644539 1.102076 0.000000 21 H 4.084812 2.569557 3.039847 1.096804 1.782618 22 H 4.458005 3.114445 4.014445 1.096983 1.782970 23 O 5.720202 5.913698 5.203971 4.846264 5.392881 24 H 6.294401 6.431960 5.548703 5.176996 5.604309 25 H 4.369288 4.978868 4.086443 4.916560 5.731063 26 O 3.612392 4.500893 3.539348 5.072214 5.998680 27 H 3.832337 4.903785 4.164512 5.672153 6.627712 28 H 2.381153 2.852221 2.340936 3.640406 4.677009 21 22 23 24 25 21 H 0.000000 22 H 1.799012 0.000000 23 O 5.448891 5.094632 0.000000 24 H 5.738404 5.592718 0.963561 0.000000 25 H 5.235921 5.109752 1.721126 2.301417 0.000000 26 O 5.216795 5.219239 2.699517 3.247504 0.986683 27 H 5.866491 5.655036 3.110490 3.787505 1.542810 28 H 3.703748 3.672568 3.351267 3.986061 2.171238 26 27 28 26 O 0.000000 27 H 0.963804 0.000000 28 H 1.751217 2.209727 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9411436 0.6886213 0.5708664 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 624.0521018288 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 624.0332979233 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6402 LenP2D= 16571. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 2.89D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= -0.000817 -0.001569 -0.000563 Rot= 1.000000 -0.000139 -0.000139 0.000065 Ang= -0.02 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13179648. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2076. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 2082 1495. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2076. Iteration 1 A^-1*A deviation from orthogonality is 1.50D-15 for 2091 2080. Error on total polarization charges = 0.00737 SCF Done: E(RwB97XD) = -576.903514660 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6402 LenP2D= 16571. LDataN: DoStor=T MaxTD1= 5 Len= 102 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 29 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=733301585. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 81 vectors produced by pass 0 Test12= 9.41D-15 1.15D-09 XBig12= 9.67D-02 6.13D-02. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.41D-15 1.15D-09 XBig12= 2.46D-02 7.14D-02. 81 vectors produced by pass 2 Test12= 9.41D-15 1.15D-09 XBig12= 4.89D-04 4.06D-03. 81 vectors produced by pass 3 Test12= 9.41D-15 1.15D-09 XBig12= 3.43D-06 2.29D-04. 81 vectors produced by pass 4 Test12= 9.41D-15 1.15D-09 XBig12= 1.76D-08 1.36D-05. 81 vectors produced by pass 5 Test12= 9.41D-15 1.15D-09 XBig12= 8.20D-11 8.00D-07. 54 vectors produced by pass 6 Test12= 9.41D-15 1.15D-09 XBig12= 3.38D-13 5.35D-08. 7 vectors produced by pass 7 Test12= 9.41D-15 1.15D-09 XBig12= 1.27D-15 3.25D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 547 with 87 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6402 LenP2D= 16571. LDataN: DoStor=T MaxTD1= 6 Len= 172 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098436 -0.000028824 -0.000218485 2 8 -0.000180233 -0.000000341 -0.000197142 3 6 -0.000130309 -0.000003511 -0.000082864 4 1 -0.000135912 -0.000076552 0.000013280 5 1 -0.000054795 0.000089471 -0.000054937 6 1 -0.000154646 -0.000028683 -0.000100885 7 6 -0.000014316 -0.000004179 -0.000115648 8 1 0.000215235 -0.000238550 0.000025061 9 1 -0.000233588 0.000013321 -0.000275015 10 1 -0.000114875 0.000228532 0.000210201 11 8 -0.000099519 -0.000014634 -0.000181566 12 1 0.000013736 0.000115573 -0.000187733 13 1 -0.000111783 0.000025820 -0.000109730 14 8 0.000132505 -0.000145953 0.000448808 15 6 0.000197536 -0.000065832 0.000397793 16 1 0.000148024 -0.000107658 0.000435634 17 1 0.000331142 -0.000081652 0.000286786 18 1 0.000205472 0.000092549 0.000437487 19 6 -0.000116735 -0.000064927 -0.000236096 20 1 0.000157606 -0.000063843 -0.000340008 21 1 -0.000125881 0.000041477 -0.000021426 22 1 -0.000290320 -0.000079069 -0.000427654 23 8 0.000111998 0.000047799 -0.000173960 24 1 -0.000282227 0.000324018 0.000142693 25 1 0.000137999 -0.000112024 -0.000020959 26 8 -0.000046023 0.000020599 0.000361147 27 1 0.000496948 0.000250274 -0.000458826 28 1 0.000041398 -0.000133199 0.000444044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000496948 RMS 0.000203210 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 40 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09988 NET REACTION COORDINATE UP TO THIS POINT = 2.99851 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.714407 -0.753708 -0.759288 2 8 0 2.880137 -0.554398 -0.439052 3 6 0 2.800562 0.851620 -0.449242 4 1 0 3.744435 1.326562 -0.124937 5 1 0 2.540452 1.249685 -1.446430 6 1 0 2.005348 1.151544 0.248368 7 6 0 -0.433672 -0.303600 -1.407488 8 1 0 -0.523994 -0.504280 -2.488641 9 1 0 -0.300365 0.775589 -1.269248 10 1 0 0.451097 -0.839775 -1.040941 11 8 0 -2.639598 0.024238 -0.577001 12 1 0 -2.252939 1.718106 -0.604519 13 1 0 3.527518 -0.829375 -1.095278 14 8 0 -0.633705 -0.512893 1.638299 15 6 0 0.510869 -1.278143 1.892998 16 1 0 0.988439 -1.017277 2.856769 17 1 0 0.212321 -2.336800 1.951465 18 1 0 1.276563 -1.185811 1.101960 19 6 0 -1.892288 -2.220303 -0.473449 20 1 0 -2.404193 -2.680056 -1.334428 21 1 0 -0.933778 -2.733317 -0.328463 22 1 0 -2.526821 -2.345779 0.412496 23 8 0 -1.888362 2.627742 -0.503620 24 1 0 -1.601212 2.876445 -1.389020 25 1 0 -0.628408 2.397018 0.648519 26 8 0 0.038054 2.116077 1.319440 27 1 0 -0.234916 2.557064 2.131584 28 1 0 -0.367136 0.423824 1.529147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.610001 0.000000 3 C 4.801891 1.408305 0.000000 4 H 5.876128 2.093726 1.105278 0.000000 5 H 4.752849 2.094019 1.104762 1.789365 0.000000 6 H 4.299061 2.036674 1.099536 1.787292 1.779975 7 C 1.504341 3.461517 3.565535 4.664648 3.355537 8 H 2.114228 3.973845 4.129200 5.211388 3.681498 9 H 2.144370 3.545939 3.208417 4.239508 2.885550 10 H 2.185438 2.518720 2.954812 4.046993 2.982561 11 O 1.222459 5.551696 5.504201 6.531178 5.393565 12 H 2.534528 5.616060 5.129599 6.029246 4.889257 13 H 5.253226 0.961949 1.942054 2.374169 2.328111 14 O 2.640896 4.082180 4.244280 5.065640 4.764191 15 C 3.501643 3.402308 3.907003 4.616547 4.654128 16 H 4.522246 3.828213 4.207883 4.688249 5.105428 17 H 3.683292 4.001096 4.756933 5.496135 5.461572 18 H 3.549205 2.311893 2.979921 3.729302 3.744777 19 C 1.504742 5.054945 5.608935 6.668910 5.712854 20 H 2.125420 5.765784 6.351832 7.437841 6.317035 21 H 2.171139 4.393844 5.177998 6.197558 5.402262 22 H 2.137238 5.759287 6.272716 7.287220 6.485386 23 O 3.395560 5.733130 5.014337 5.793520 4.733110 24 H 3.686107 5.723253 4.935456 5.707538 4.450059 25 H 3.617788 4.712065 3.918056 4.567917 3.968231 26 O 3.953213 4.277986 3.515471 4.055468 3.829187 27 H 4.637590 5.098325 4.333974 4.737221 4.713183 28 H 2.904936 3.921162 3.759168 4.522825 4.241483 6 7 8 9 10 6 H 0.000000 7 C 3.287570 0.000000 8 H 4.078056 1.103323 0.000000 9 H 2.785823 1.096143 1.781851 0.000000 10 H 2.836082 1.097568 1.777413 1.796168 0.000000 11 O 4.850522 2.379768 2.899910 2.552596 3.242553 12 H 4.379659 2.835804 3.387944 2.267764 3.747670 13 H 2.836622 4.008110 4.296731 4.154379 3.076919 14 O 3.415678 3.059516 4.128408 3.197677 2.908947 15 C 3.292667 3.568627 4.568213 3.856905 2.967109 16 H 3.541419 4.551442 5.578892 4.679680 3.938577 17 H 4.275983 3.979168 4.859509 4.508082 3.354488 18 H 2.592870 3.162361 4.074175 3.457806 2.322317 19 C 5.204031 2.583359 2.979591 3.484665 2.778373 20 H 6.052309 3.088015 3.098606 4.046211 3.409611 21 H 4.905440 2.705167 3.130958 3.687643 2.451735 22 H 5.727020 3.444432 3.977315 4.186683 3.639852 23 O 4.231504 3.394977 3.951123 2.557029 4.217281 24 H 4.320139 3.387651 3.714682 2.473893 4.259510 25 H 2.940747 3.399768 4.274366 2.532682 3.807418 26 O 2.438804 3.676071 4.656571 2.934748 3.805136 27 H 3.246655 4.554990 5.549944 3.839740 4.698302 28 H 2.792606 3.026120 4.126573 2.821208 2.978513 11 12 13 14 15 11 O 0.000000 12 H 1.737656 0.000000 13 H 6.247446 6.335944 0.000000 14 O 3.036391 3.553802 4.988825 0.000000 15 C 4.209813 4.780557 4.269819 1.400188 0.000000 16 H 5.102762 5.474428 4.701160 2.090555 1.106788 17 H 4.483422 5.390067 4.748210 2.034814 1.101501 18 H 4.429384 4.878749 3.165706 2.095138 1.104787 19 C 2.367944 3.957059 5.629889 2.993119 3.501842 20 H 2.818212 4.460883 6.218312 4.082687 4.569379 21 H 3.252031 4.650974 4.910821 2.981356 3.023148 22 H 2.570759 4.198153 6.420894 2.906192 3.543909 23 O 2.710715 0.985158 6.452401 4.003196 5.172623 24 H 3.142086 1.543354 6.334293 4.646327 5.700275 25 H 3.343183 2.161048 5.542757 3.073643 4.043945 26 O 3.891285 3.018054 5.165550 2.732108 3.474658 27 H 4.419744 3.501789 6.003042 3.134805 3.914324 28 H 3.124037 3.127930 4.860704 0.980007 1.949352 16 17 18 19 20 16 H 0.000000 17 H 1.778504 0.000000 18 H 1.786274 1.782988 0.000000 19 C 4.564670 3.212967 3.686964 0.000000 20 H 5.642776 4.214387 4.660120 1.102136 0.000000 21 H 4.097001 2.582410 3.053930 1.096789 1.782392 22 H 4.482905 3.141879 4.035668 1.096939 1.782842 23 O 5.731873 5.923427 5.209398 4.848141 5.397133 24 H 6.316178 6.451796 5.566732 5.186506 5.614487 25 H 4.375840 4.981318 4.083037 4.916896 5.732554 26 O 3.617253 4.500882 3.533223 5.073940 6.000873 27 H 3.846870 4.917557 4.165791 5.688262 6.644278 28 H 2.382633 2.852222 2.339906 3.650739 4.688682 21 22 23 24 25 21 H 0.000000 22 H 1.799165 0.000000 23 O 5.448199 5.097334 0.000000 24 H 5.748016 5.601235 0.963453 0.000000 25 H 5.231452 5.114079 1.722830 2.308195 0.000000 26 O 5.213125 5.225829 2.701190 3.255935 0.986527 27 H 5.876085 5.678553 3.111781 3.789911 1.542703 28 H 3.706662 3.685356 3.362072 4.006744 2.176525 26 27 28 26 O 0.000000 27 H 0.963618 0.000000 28 H 1.752676 2.220614 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9378694 0.6873364 0.5710146 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 623.5095643709 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 623.4908234175 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6401 LenP2D= 16565. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 2.89D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= -0.000783 -0.001522 -0.000300 Rot= 1.000000 -0.000163 -0.000170 0.000061 Ang= -0.03 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13255212. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2098. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 2098 57. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2098. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 2092 1525. Error on total polarization charges = 0.00738 SCF Done: E(RwB97XD) = -576.903678647 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6401 LenP2D= 16565. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000055369 -0.000007140 -0.000125901 2 8 -0.000174357 -0.000000302 -0.000167944 3 6 -0.000120514 0.000000850 -0.000076277 4 1 -0.000124128 -0.000063319 0.000010751 5 1 -0.000047676 0.000078048 -0.000060555 6 1 -0.000146916 -0.000016636 -0.000099830 7 6 -0.000012830 -0.000003073 -0.000076878 8 1 0.000187971 -0.000253820 0.000009601 9 1 -0.000181796 0.000029475 -0.000265411 10 1 -0.000059472 0.000190216 0.000200658 11 8 -0.000052236 0.000005311 -0.000116229 12 1 0.000012760 0.000080065 -0.000121300 13 1 -0.000120535 0.000017676 -0.000110709 14 8 0.000085319 -0.000136775 0.000347573 15 6 0.000163533 -0.000046204 0.000347769 16 1 0.000099583 -0.000077864 0.000387921 17 1 0.000279471 -0.000069369 0.000247561 18 1 0.000178132 0.000098363 0.000388077 19 6 -0.000090672 -0.000036331 -0.000216061 20 1 0.000176247 -0.000022486 -0.000332769 21 1 -0.000097317 0.000037950 0.000010260 22 1 -0.000282992 -0.000069398 -0.000391832 23 8 0.000059877 0.000046411 -0.000065974 24 1 -0.000211831 0.000267094 0.000082703 25 1 0.000104255 -0.000119995 -0.000026919 26 8 -0.000000324 -0.000039201 0.000183784 27 1 0.000420065 0.000236735 -0.000308851 28 1 0.000011753 -0.000126280 0.000346781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000420065 RMS 0.000169810 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 40 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09987 NET REACTION COORDINATE UP TO THIS POINT = 3.09839 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.716259 -0.753713 -0.763740 2 8 0 2.873745 -0.554469 -0.444746 3 6 0 2.796216 0.851726 -0.451980 4 1 0 3.740134 1.324454 -0.124628 5 1 0 2.538793 1.252408 -1.448846 6 1 0 2.000018 1.151169 0.244678 7 6 0 -0.434404 -0.303569 -1.409163 8 1 0 -0.517621 -0.513969 -2.489132 9 1 0 -0.306254 0.777254 -1.278818 10 1 0 0.450308 -0.833613 -1.033371 11 8 0 -2.640678 0.024657 -0.579883 12 1 0 -2.252607 1.720476 -0.608002 13 1 0 3.522939 -0.828886 -1.099435 14 8 0 -0.631046 -0.517842 1.649862 15 6 0 0.516083 -1.279319 1.904857 16 1 0 0.991156 -1.019533 2.870325 17 1 0 0.221904 -2.339437 1.960025 18 1 0 1.282949 -1.182230 1.115488 19 6 0 -1.894798 -2.220709 -0.480634 20 1 0 -2.397571 -2.680558 -1.347107 21 1 0 -0.936642 -2.732120 -0.327492 22 1 0 -2.537640 -2.348425 0.399019 23 8 0 -1.887245 2.629144 -0.502863 24 1 0 -1.607493 2.885875 -1.388366 25 1 0 -0.625018 2.392818 0.647542 26 8 0 0.040217 2.111230 1.319231 27 1 0 -0.222078 2.567647 2.126550 28 1 0 -0.367106 0.419535 1.540629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.605388 0.000000 3 C 4.799694 1.408349 0.000000 4 H 5.873625 2.093670 1.105266 0.000000 5 H 4.753880 2.094091 1.104787 1.789403 0.000000 6 H 4.296068 2.036640 1.099513 1.787294 1.780043 7 C 1.504113 3.454982 3.561995 4.661251 3.355971 8 H 2.114519 3.960117 4.122697 5.205686 3.680212 9 H 2.144127 3.547049 3.211624 4.243211 2.889460 10 H 2.184743 2.509471 2.946466 4.038071 2.980918 11 O 1.222380 5.546397 5.500929 6.527748 5.393459 12 H 2.536442 5.610839 5.125395 6.025233 4.887087 13 H 5.250480 0.961964 1.942107 2.373667 2.328608 14 O 2.656840 4.083171 4.247303 5.064591 4.773223 15 C 3.518667 3.406554 3.910887 4.614428 4.663510 16 H 4.539514 3.840589 4.218716 4.692643 5.119779 17 H 3.699985 4.000162 4.756929 5.490703 5.467150 18 H 3.565161 2.314961 2.980589 3.722783 3.752389 19 C 1.504693 5.051400 5.607699 6.666887 5.714605 20 H 2.125378 5.755110 6.344581 7.430074 6.312390 21 H 2.170762 4.390326 5.176261 6.194286 5.404864 22 H 2.137704 5.763099 6.278151 7.292098 6.492363 23 O 3.397207 5.727635 5.009652 5.789014 4.730761 24 H 3.694400 5.727817 4.940367 5.712459 4.456856 25 H 3.617069 4.703290 3.910083 4.559847 3.962963 26 O 3.953717 4.271586 3.509853 4.048843 3.826579 27 H 4.649493 5.093456 4.324731 4.723607 4.704862 28 H 2.916649 3.923457 3.763494 4.523426 4.251457 6 7 8 9 10 6 H 0.000000 7 C 3.282965 0.000000 8 H 4.072457 1.103416 0.000000 9 H 2.789219 1.096171 1.782356 0.000000 10 H 2.823892 1.097671 1.777161 1.796531 0.000000 11 O 4.846131 2.379724 2.905636 2.550382 3.239827 12 H 4.374470 2.836279 3.397289 2.264498 3.743002 13 H 2.836643 4.004054 4.284455 4.156270 3.073344 14 O 3.417987 3.072819 4.140550 3.218685 2.910116 15 C 3.296290 3.583049 4.578367 3.878339 2.972568 16 H 3.552995 4.567148 5.590688 4.703946 3.945367 17 H 4.276498 3.990855 4.865617 4.525795 3.358584 18 H 2.591766 3.177296 4.084350 3.478196 2.330755 19 C 5.202425 2.582701 2.973826 3.485449 2.780122 20 H 6.046048 3.083497 3.087481 4.041625 3.408820 21 H 4.902171 2.705571 3.125453 3.690273 2.454837 22 H 5.732479 3.445949 3.973301 4.190953 3.643382 23 O 4.225404 3.396018 3.962360 2.555609 4.211447 24 H 4.323213 3.398400 3.736101 2.480223 4.265579 25 H 2.931689 3.396598 4.277812 2.534269 3.793633 26 O 2.432530 3.674323 4.659022 2.940985 3.791439 27 H 3.238142 4.559631 5.557718 3.848262 4.691031 28 H 2.796078 3.037874 4.139210 2.842701 2.977250 11 12 13 14 15 11 O 0.000000 12 H 1.739883 0.000000 13 H 6.244089 6.332273 0.000000 14 O 3.050359 3.568961 4.991089 0.000000 15 C 4.223674 4.793628 4.274323 1.400276 0.000000 16 H 5.117078 5.488935 4.712246 2.091115 1.106938 17 H 4.498271 5.403782 4.747514 2.035174 1.101561 18 H 4.441363 4.888382 3.169904 2.095314 1.104813 19 C 2.368091 3.959443 5.627784 3.005967 3.519819 20 H 2.822396 4.465018 6.208258 4.096313 4.585643 21 H 3.250732 4.651458 4.909792 2.984350 3.033879 22 H 2.569121 4.201344 6.425339 2.924166 3.568720 23 O 2.712369 0.984998 6.448563 4.014447 5.181620 24 H 3.147648 1.543792 6.340683 4.665788 5.718718 25 H 3.343299 2.162749 5.535056 3.078413 4.045682 26 O 3.891994 3.020589 5.159804 2.733484 3.473504 27 H 4.431840 3.509775 5.997380 3.148766 3.923414 28 H 3.133947 3.140728 4.864251 0.979935 1.949048 16 17 18 19 20 16 H 0.000000 17 H 1.778355 0.000000 18 H 1.786356 1.782747 0.000000 19 C 4.582628 3.232852 3.704608 0.000000 20 H 5.659436 4.232627 4.674996 1.102279 0.000000 21 H 4.107967 2.594062 3.067724 1.096839 1.782298 22 H 4.508405 3.170473 4.058354 1.096971 1.782943 23 O 5.742511 5.933054 5.214956 4.849910 5.400566 24 H 6.335743 6.470108 5.583316 5.194586 5.622375 25 H 4.381429 4.983386 4.079250 4.916275 5.732340 26 O 3.621029 4.500230 3.526014 5.074395 6.001117 27 H 3.859145 4.929942 4.165205 5.702960 6.659033 28 H 2.384090 2.852149 2.338606 3.659266 4.698125 21 22 23 24 25 21 H 0.000000 22 H 1.799509 0.000000 23 O 5.447711 5.100255 0.000000 24 H 5.756506 5.608727 0.963477 0.000000 25 H 5.226164 5.118523 1.724094 2.313717 0.000000 26 O 5.208069 5.232654 2.702475 3.262837 0.986405 27 H 5.883915 5.702101 3.112937 3.791474 1.542851 28 H 3.707718 3.698120 3.371802 4.024972 2.181277 26 27 28 26 O 0.000000 27 H 0.963784 0.000000 28 H 1.754070 2.231305 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9350048 0.6863991 0.5713477 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 623.0747729305 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 623.0560865340 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6401 LenP2D= 16556. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 2.89D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= -0.000741 -0.001387 -0.000147 Rot= 1.000000 -0.000181 -0.000206 0.000064 Ang= -0.03 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13192227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2061. Iteration 1 A*A^-1 deviation from orthogonality is 3.66D-15 for 2083 1499. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2061. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 2089 1479. Error on total polarization charges = 0.00738 SCF Done: E(RwB97XD) = -576.903820316 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6401 LenP2D= 16556. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024189 0.000004473 -0.000065823 2 8 -0.000160914 0.000007588 -0.000144487 3 6 -0.000106510 0.000004767 -0.000073078 4 1 -0.000116129 -0.000055784 0.000003443 5 1 -0.000038735 0.000064120 -0.000057710 6 1 -0.000129594 -0.000003992 -0.000099794 7 6 0.000029252 0.000001668 -0.000094967 8 1 0.000174830 -0.000238979 0.000076723 9 1 -0.000139392 -0.000011955 -0.000259151 10 1 -0.000065245 0.000191879 0.000176687 11 8 -0.000017843 0.000019101 -0.000059304 12 1 0.000011968 0.000072147 -0.000064537 13 1 -0.000130751 0.000010538 -0.000103730 14 8 0.000059649 -0.000127630 0.000252656 15 6 0.000132428 -0.000039215 0.000298634 16 1 0.000045294 -0.000048598 0.000332734 17 1 0.000242352 -0.000042448 0.000214386 18 1 0.000141960 0.000096510 0.000341387 19 6 -0.000092217 -0.000053310 -0.000179844 20 1 0.000220485 0.000022971 -0.000276831 21 1 -0.000111897 0.000044341 0.000027114 22 1 -0.000240110 -0.000058237 -0.000395142 23 8 0.000052732 0.000057483 -0.000089501 24 1 -0.000187435 0.000190933 0.000139585 25 1 0.000078905 -0.000105531 -0.000030105 26 8 -0.000062881 0.000050782 0.000322370 27 1 0.000441235 0.000060339 -0.000463608 28 1 -0.000007249 -0.000113959 0.000271893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000463608 RMS 0.000158884 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000163450 Current lowest Hessian eigenvalue = 0.0000191389 Pt 63 Step number 1 out of a maximum of 40 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09991 NET REACTION COORDINATE UP TO THIS POINT = 3.19829 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.717280 -0.753317 -0.766984 2 8 0 2.866959 -0.554378 -0.450306 3 6 0 2.791769 0.851997 -0.454991 4 1 0 3.735775 1.322396 -0.124615 5 1 0 2.537228 1.255045 -1.451659 6 1 0 1.994578 1.151311 0.240533 7 6 0 -0.434557 -0.303618 -1.410478 8 1 0 -0.510966 -0.524848 -2.488823 9 1 0 -0.311353 0.778833 -1.289186 10 1 0 0.450096 -0.827103 -1.025209 11 8 0 -2.640719 0.025635 -0.581051 12 1 0 -2.252270 1.722866 -0.609899 13 1 0 3.517310 -0.828634 -1.103920 14 8 0 -0.629016 -0.523036 1.659743 15 6 0 0.520737 -1.280175 1.916375 16 1 0 0.992326 -1.020744 2.883788 17 1 0 0.231289 -2.341785 1.968561 18 1 0 1.289218 -1.178340 1.129150 19 6 0 -1.896961 -2.220813 -0.487620 20 1 0 -2.389218 -2.680047 -1.360592 21 1 0 -0.939508 -2.730823 -0.325455 22 1 0 -2.549245 -2.351251 0.384672 23 8 0 -1.886594 2.630880 -0.501468 24 1 0 -1.613288 2.894254 -1.386958 25 1 0 -0.622016 2.388641 0.646418 26 8 0 0.042371 2.105847 1.318306 27 1 0 -0.208830 2.576140 2.121079 28 1 0 -0.367834 0.415066 1.550593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.599468 0.000000 3 C 4.796446 1.408391 0.000000 4 H 5.870011 2.093609 1.105247 0.000000 5 H 4.754276 2.094145 1.104802 1.789440 0.000000 6 H 4.291921 2.036586 1.099480 1.787281 1.780097 7 C 1.503893 3.447436 3.557749 4.657148 3.355985 8 H 2.114739 3.945479 4.115851 5.199673 3.679024 9 H 2.144017 3.547230 3.214125 4.246285 2.892679 10 H 2.183952 2.499223 2.937338 4.028287 2.978812 11 O 1.222324 5.539677 5.496425 6.523006 5.392639 12 H 2.538183 5.605159 5.121009 6.021010 4.885356 13 H 5.245964 0.961969 1.942174 2.373540 2.328777 14 O 2.669523 4.083519 4.250245 5.063690 4.781998 15 C 3.533655 3.410676 3.914986 4.612536 4.673032 16 H 4.554296 3.853301 4.229964 4.697585 5.134398 17 H 3.715287 3.999062 4.757090 5.485347 5.472883 18 H 3.579805 2.318033 2.981515 3.716349 3.760249 19 C 1.504618 5.047111 5.606016 6.664370 5.716030 20 H 2.125126 5.742341 6.335461 7.420426 6.305800 21 H 2.170347 4.386535 5.174534 6.190896 5.407696 22 H 2.138193 5.767253 6.284286 7.297707 6.499976 23 O 3.398816 5.722303 5.005364 5.784910 4.729270 24 H 3.701345 5.730881 4.944078 5.716356 4.462956 25 H 3.615136 4.694370 3.902346 4.552111 3.958257 26 O 3.952167 4.264163 3.503699 4.041912 3.823726 27 H 4.658499 5.086516 4.314209 4.709026 4.695805 28 H 2.925284 3.925213 3.767806 4.524287 4.261275 6 7 8 9 10 6 H 0.000000 7 C 3.277705 0.000000 8 H 4.066527 1.103453 0.000000 9 H 2.792149 1.096171 1.782851 0.000000 10 H 2.810987 1.097761 1.776841 1.796808 0.000000 11 O 4.840261 2.379813 2.911782 2.548472 3.236909 12 H 4.368709 2.837542 3.408037 2.262695 3.738663 13 H 2.836626 3.998359 4.270510 4.156553 3.068224 14 O 3.420649 3.084188 4.150246 3.239129 2.909623 15 C 3.300420 3.596415 4.587014 3.899681 2.977109 16 H 3.564986 4.581592 5.600960 4.727766 3.951173 17 H 4.277498 4.001922 4.870367 4.543747 3.362261 18 H 2.591225 3.191591 4.093586 3.498673 2.338538 19 C 5.200529 2.581847 2.966832 3.486336 2.782105 20 H 6.038259 3.077435 3.073373 4.035651 3.406991 21 H 4.898996 2.706211 3.119317 3.693378 2.458619 22 H 5.738906 3.447792 3.968287 4.196116 3.647854 23 O 4.219382 3.397939 3.974991 2.555770 4.206194 24 H 4.324728 3.408276 3.757590 2.485880 4.270470 25 H 2.922720 3.393261 4.281412 2.536643 3.779520 26 O 2.425664 3.671409 4.660576 2.947050 3.776307 27 H 3.228250 4.562439 5.564046 3.856259 4.681386 28 H 2.799875 3.047770 4.149796 2.863540 2.974348 11 12 13 14 15 11 O 0.000000 12 H 1.741356 0.000000 13 H 6.238950 6.327896 0.000000 14 O 3.060906 3.581942 4.992319 0.000000 15 C 4.235219 4.805194 4.278495 1.400376 0.000000 16 H 5.128258 5.500968 4.723797 2.091590 1.107063 17 H 4.511499 5.416448 4.746336 2.035520 1.101598 18 H 4.451826 4.897288 3.173845 2.095370 1.104833 19 C 2.368213 3.961540 5.624262 3.016836 3.536843 20 H 2.826951 4.468551 6.195215 4.107728 4.600651 21 H 3.249232 4.651838 4.907908 2.985253 3.043434 22 H 2.567211 4.204259 6.429414 2.942015 3.594177 23 O 2.713363 0.984867 6.444639 4.024863 5.190141 24 H 3.151838 1.544107 6.345317 4.682847 5.735149 25 H 3.341503 2.163173 5.527076 3.082976 4.047084 26 O 3.890220 3.021593 5.153014 2.734661 3.471551 27 H 4.440796 3.515958 5.989760 3.161374 3.930056 28 H 3.140313 3.151058 4.866988 0.979881 1.948640 16 17 18 19 20 16 H 0.000000 17 H 1.778192 0.000000 18 H 1.786542 1.782534 0.000000 19 C 4.599406 3.252216 3.721886 0.000000 20 H 5.674758 4.250262 4.688798 1.102403 0.000000 21 H 4.117716 2.604731 3.081120 1.096871 1.782062 22 H 4.534154 3.200025 4.082128 1.096988 1.783161 23 O 5.751738 5.942547 5.220619 4.851723 5.403394 24 H 6.352614 6.486762 5.598336 5.201268 5.628108 25 H 4.385867 4.985290 4.075439 4.915139 5.730854 26 O 3.623358 4.498884 3.517996 5.073693 5.999492 27 H 3.868085 4.939935 4.162234 5.715405 6.671104 28 H 2.385161 2.851994 2.337173 3.666115 4.705392 21 22 23 24 25 21 H 0.000000 22 H 1.799891 0.000000 23 O 5.447550 5.103525 0.000000 24 H 5.763876 5.615159 0.963408 0.000000 25 H 5.220560 5.123406 1.724958 2.317948 0.000000 26 O 5.201866 5.239644 2.703358 3.268217 0.986314 27 H 5.889251 5.724669 3.113783 3.792100 1.542888 28 H 3.707153 3.710853 3.380446 4.040636 2.185667 26 27 28 26 O 0.000000 27 H 0.963702 0.000000 28 H 1.755268 2.240754 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9325634 0.6858152 0.5718490 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 622.7551914087 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 622.7365512578 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6399 LenP2D= 16549. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 2.89D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= -0.000697 -0.001225 -0.000039 Rot= 1.000000 -0.000199 -0.000234 0.000065 Ang= -0.04 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13230000. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 2078. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2077 365. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 2078. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 2092 1483. Error on total polarization charges = 0.00739 SCF Done: E(RwB97XD) = -576.903943684 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6399 LenP2D= 16549. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026087 0.000010488 -0.000056503 2 8 -0.000154316 0.000011346 -0.000115964 3 6 -0.000090416 0.000009093 -0.000069243 4 1 -0.000100241 -0.000047035 -0.000005948 5 1 -0.000030324 0.000052561 -0.000058093 6 1 -0.000110760 0.000009535 -0.000095636 7 6 0.000051486 0.000006000 -0.000089385 8 1 0.000161627 -0.000225640 0.000111317 9 1 -0.000105811 -0.000033936 -0.000243283 10 1 -0.000057133 0.000184397 0.000159358 11 8 0.000015363 0.000023138 -0.000005563 12 1 0.000008872 0.000056299 -0.000023101 13 1 -0.000131670 0.000002205 -0.000100042 14 8 0.000052505 -0.000113301 0.000192015 15 6 0.000095425 -0.000022329 0.000247587 16 1 0.000005313 -0.000020487 0.000279518 17 1 0.000204829 -0.000027556 0.000185149 18 1 0.000118704 0.000089560 0.000297398 19 6 -0.000094021 -0.000061477 -0.000146575 20 1 0.000246635 0.000054847 -0.000222297 21 1 -0.000112046 0.000047752 0.000048378 22 1 -0.000202669 -0.000052060 -0.000393812 23 8 0.000030108 0.000053101 -0.000026287 24 1 -0.000141808 0.000153281 0.000100688 25 1 0.000061116 -0.000089326 -0.000028656 26 8 -0.000061522 0.000018061 0.000260570 27 1 0.000391207 0.000016947 -0.000402531 28 1 -0.000024367 -0.000105464 0.000200940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000402531 RMS 0.000139069 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 40 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09985 NET REACTION COORDINATE UP TO THIS POINT = 3.29815 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.717713 -0.752641 -0.769344 2 8 0 2.859865 -0.554097 -0.455550 3 6 0 2.787440 0.852475 -0.458244 4 1 0 3.731676 1.320399 -0.125089 5 1 0 2.535851 1.257538 -1.454855 6 1 0 1.989375 1.152162 0.236056 7 6 0 -0.434269 -0.303744 -1.411489 8 1 0 -0.503973 -0.536617 -2.487857 9 1 0 -0.315809 0.780292 -1.300069 10 1 0 0.450303 -0.820331 -1.016528 11 8 0 -2.639899 0.027052 -0.580632 12 1 0 -2.251864 1.725258 -0.610286 13 1 0 3.510694 -0.828699 -1.108552 14 8 0 -0.627627 -0.528358 1.668169 15 6 0 0.524784 -1.280689 1.927371 16 1 0 0.992239 -1.020926 2.896820 17 1 0 0.240322 -2.343805 1.976997 18 1 0 1.295186 -1.174248 1.142596 19 6 0 -1.898815 -2.220693 -0.494379 20 1 0 -2.379274 -2.678929 -1.374566 21 1 0 -0.942311 -2.729312 -0.322238 22 1 0 -2.561510 -2.354197 0.369581 23 8 0 -1.886251 2.632906 -0.499456 24 1 0 -1.618621 2.901663 -1.385007 25 1 0 -0.619418 2.384531 0.645241 26 8 0 0.044271 2.099675 1.316862 27 1 0 -0.195310 2.582831 2.115488 28 1 0 -0.369342 0.410502 1.558958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.592614 0.000000 3 C 4.792659 1.408438 0.000000 4 H 5.865867 2.093561 1.105227 0.000000 5 H 4.754319 2.094187 1.104811 1.789477 0.000000 6 H 4.287377 2.036515 1.099441 1.787273 1.780146 7 C 1.503691 3.439159 3.553158 4.652716 3.355755 8 H 2.114975 3.930138 4.108809 5.193449 3.677855 9 H 2.144035 3.546649 3.216215 4.249051 2.895460 10 H 2.183111 2.488285 2.927827 4.018059 2.976437 11 O 1.222277 5.531798 5.491112 6.517457 5.391359 12 H 2.539803 5.599033 5.116585 6.016816 4.884083 13 H 5.239951 0.961975 1.942252 2.373743 2.328654 14 O 2.679563 4.083313 4.253353 5.063319 4.790646 15 C 3.546815 3.414506 3.919332 4.611118 4.682568 16 H 4.566900 3.865791 4.241324 4.703005 5.148904 17 H 3.729355 3.997792 4.757564 5.480393 5.478752 18 H 3.593163 2.320965 2.982803 3.710360 3.768233 19 C 1.504520 5.042230 5.604164 6.661692 5.717243 20 H 2.124745 5.727833 6.324982 7.409422 6.297671 21 H 2.169880 4.382451 5.172885 6.187502 5.410675 22 H 2.138721 5.771699 6.291208 7.304214 6.508170 23 O 3.400466 5.717039 5.001502 5.781343 4.728573 24 H 3.707127 5.732627 4.946861 5.719569 4.468519 25 H 3.612361 4.685370 3.895068 4.545086 3.954268 26 O 3.948740 4.255763 3.497354 4.035276 3.820939 27 H 4.665334 5.077860 4.302909 4.694161 4.686469 28 H 2.931211 3.926382 3.772230 4.525735 4.270912 6 7 8 9 10 6 H 0.000000 7 C 3.272326 0.000000 8 H 4.060599 1.103475 0.000000 9 H 2.794967 1.096167 1.783395 0.000000 10 H 2.797934 1.097873 1.776499 1.797030 0.000000 11 O 4.833532 2.380032 2.918460 2.546832 3.233793 12 H 4.362664 2.839441 3.420011 2.262093 3.734536 13 H 2.836581 3.991251 4.255038 4.155438 3.061786 14 O 3.424002 3.093886 4.157874 3.258869 2.907710 15 C 3.305199 3.608627 4.594151 3.920537 2.980607 16 H 3.577185 4.594649 5.609630 4.750710 3.955783 17 H 4.279234 4.012325 4.873892 4.561625 3.365450 18 H 2.591504 3.205018 4.101675 3.518827 2.345399 19 C 5.198817 2.580829 2.958995 3.487256 2.784243 20 H 6.029631 3.070164 3.057069 4.028603 3.404275 21 H 4.896152 2.707019 3.112869 3.696752 2.462848 22 H 5.746558 3.449887 3.962576 4.201895 3.653089 23 O 4.213556 3.400583 3.988773 2.557234 4.201392 24 H 4.325071 3.417312 3.778953 2.490933 4.274279 25 H 2.914098 3.389873 4.285177 2.539683 3.765225 26 O 2.418543 3.667332 4.661169 2.952754 3.759788 27 H 3.217442 4.563878 5.569293 3.863896 4.669888 28 H 2.804225 3.055801 4.158350 2.883339 2.969831 11 12 13 14 15 11 O 0.000000 12 H 1.742226 0.000000 13 H 6.232240 6.322819 0.000000 14 O 3.068359 3.592810 4.992603 0.000000 15 C 4.244466 4.815100 4.282147 1.400443 0.000000 16 H 5.136473 5.510491 4.735248 2.091930 1.107168 17 H 4.523064 5.427917 4.744628 2.035818 1.101633 18 H 4.460665 4.905230 3.177349 2.095378 1.104862 19 C 2.368334 3.963408 5.619399 3.025976 3.552789 20 H 2.832065 4.471825 6.179469 4.117215 4.614262 21 H 3.247479 4.651998 4.905087 2.984115 3.051494 22 H 2.565034 4.206895 6.433015 2.959716 3.619991 23 O 2.713862 0.984775 6.440553 4.034392 5.197962 24 H 3.154902 1.544382 6.348378 4.697764 5.749617 25 H 3.338086 2.162376 5.518919 3.087292 4.048073 26 O 3.886003 3.020980 5.145298 2.735218 3.468498 27 H 4.447144 3.520609 5.980589 3.172773 3.934554 28 H 3.143296 3.158811 4.868872 0.979844 1.948157 16 17 18 19 20 16 H 0.000000 17 H 1.778050 0.000000 18 H 1.786781 1.782365 0.000000 19 C 4.614960 3.270896 3.738498 0.000000 20 H 5.688656 4.267032 4.701257 1.102520 0.000000 21 H 4.125942 2.614138 3.093599 1.096916 1.781795 22 H 4.560008 3.230194 4.106572 1.097003 1.783454 23 O 5.759417 5.951704 5.226116 4.853618 5.405967 24 H 6.366893 6.501820 5.611781 5.206751 5.632202 25 H 4.389098 4.986971 4.071606 4.913622 5.728468 26 O 3.623956 4.496523 3.509092 5.071662 5.996033 27 H 3.873993 4.947797 4.157372 5.726009 6.681040 28 H 2.385951 2.851780 2.335689 3.671330 4.710623 21 22 23 24 25 21 H 0.000000 22 H 1.800314 0.000000 23 O 5.447551 5.107093 0.000000 24 H 5.770160 5.620647 0.963356 0.000000 25 H 5.214563 5.128670 1.725366 2.321151 0.000000 26 O 5.194141 5.246371 2.703750 3.272383 0.986256 27 H 5.892316 5.746420 3.114437 3.792220 1.542989 28 H 3.704810 3.723409 3.387796 4.053827 2.189568 26 27 28 26 O 0.000000 27 H 0.963661 0.000000 28 H 1.755845 2.249229 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9305354 0.6855303 0.5724987 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 622.5383807856 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 622.5197790519 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6399 LenP2D= 16548. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 2.88D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= -0.000706 -0.001114 0.000093 Rot= 1.000000 -0.000220 -0.000251 0.000064 Ang= -0.04 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13192227. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 2081. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2093 57. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 2081. Iteration 1 A^-1*A deviation from orthogonality is 4.69D-15 for 2089 1479. Error on total polarization charges = 0.00740 SCF Done: E(RwB97XD) = -576.904052281 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6399 LenP2D= 16548. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030106 0.000016200 -0.000047387 2 8 -0.000147773 0.000014099 -0.000093334 3 6 -0.000073596 0.000012664 -0.000065893 4 1 -0.000080779 -0.000040176 -0.000016734 5 1 -0.000022140 0.000042677 -0.000059013 6 1 -0.000091862 0.000023031 -0.000089202 7 6 0.000064580 0.000004946 -0.000088719 8 1 0.000150414 -0.000206759 0.000137810 9 1 -0.000080405 -0.000050161 -0.000220951 10 1 -0.000060084 0.000180414 0.000132045 11 8 0.000035639 0.000020778 0.000024751 12 1 0.000007279 0.000043773 0.000005333 13 1 -0.000131245 -0.000005759 -0.000093068 14 8 0.000049025 -0.000099551 0.000157155 15 6 0.000064716 -0.000011412 0.000202543 16 1 -0.000018300 -0.000000327 0.000230854 17 1 0.000173452 -0.000016708 0.000158682 18 1 0.000102015 0.000080581 0.000269775 19 6 -0.000098900 -0.000074781 -0.000122799 20 1 0.000266892 0.000073663 -0.000166733 21 1 -0.000116524 0.000056080 0.000071074 22 1 -0.000168356 -0.000047077 -0.000400659 23 8 0.000014020 0.000052620 0.000014860 24 1 -0.000106407 0.000121951 0.000072552 25 1 0.000049932 -0.000079246 -0.000025067 26 8 -0.000069527 0.000024333 0.000242170 27 1 0.000355539 -0.000036635 -0.000374597 28 1 -0.000037500 -0.000099219 0.000144552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400659 RMS 0.000126801 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 40 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09987 NET REACTION COORDINATE UP TO THIS POINT = 3.39801 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.717807 -0.751806 -0.771126 2 8 0 2.852452 -0.553625 -0.460439 3 6 0 2.783387 0.853172 -0.461746 4 1 0 3.728097 1.318386 -0.126207 5 1 0 2.534739 1.259879 -1.458432 6 1 0 1.984683 1.153850 0.231330 7 6 0 -0.433768 -0.303908 -1.412352 8 1 0 -0.496918 -0.548654 -2.486469 9 1 0 -0.319747 0.781579 -1.311049 10 1 0 0.450692 -0.813469 -1.007874 11 8 0 -2.638539 0.028726 -0.579091 12 1 0 -2.251438 1.727637 -0.609451 13 1 0 3.503177 -0.829166 -1.113162 14 8 0 -0.626706 -0.533622 1.675601 15 6 0 0.528309 -1.280918 1.937942 16 1 0 0.991221 -1.020394 2.909462 17 1 0 0.248926 -2.345518 1.985246 18 1 0 1.300908 -1.169999 1.155915 19 6 0 -1.900418 -2.220432 -0.500895 20 1 0 -2.367664 -2.677647 -1.388842 21 1 0 -0.945064 -2.727439 -0.317514 22 1 0 -2.574555 -2.357230 0.353670 23 8 0 -1.886175 2.635154 -0.496979 24 1 0 -1.623397 2.908100 -1.382651 25 1 0 -0.617164 2.380645 0.644140 26 8 0 0.046066 2.093224 1.315062 27 1 0 -0.181960 2.587544 2.110069 28 1 0 -0.371337 0.405930 1.565844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.585092 0.000000 3 C 4.788780 1.408492 0.000000 4 H 5.861697 2.093536 1.105210 0.000000 5 H 4.754305 2.094213 1.104816 1.789511 0.000000 6 H 4.283092 2.036428 1.099405 1.787288 1.780197 7 C 1.503510 3.430413 3.548601 4.648346 3.355530 8 H 2.115241 3.914473 4.101831 5.187238 3.676765 9 H 2.144145 3.545300 3.218055 4.251712 2.898031 10 H 2.182256 2.477025 2.918461 4.007933 2.974059 11 O 1.222233 5.523060 5.485504 6.511711 5.389971 12 H 2.541366 5.592500 5.112335 6.012974 4.883346 13 H 5.232747 0.961984 1.942345 2.374163 2.328346 14 O 2.687858 4.082598 4.256781 5.063670 4.799328 15 C 3.558658 3.418015 3.924056 4.610394 4.692203 16 H 4.577959 3.877923 4.252899 4.709105 5.163390 17 H 3.742399 3.996323 4.758454 5.476044 5.484774 18 H 3.605692 2.323747 2.984592 3.705015 3.776434 19 C 1.504405 5.036830 5.602375 6.659115 5.718397 20 H 2.124324 5.711655 6.313439 7.397353 6.288284 21 H 2.169337 4.378015 5.171356 6.184151 5.413818 22 H 2.139292 5.776519 6.299137 7.311899 6.517061 23 O 3.402205 5.711763 4.998151 5.778530 4.728664 24 H 3.711844 5.732995 4.948791 5.722266 4.473530 25 H 3.609244 4.676352 3.888431 4.539066 3.951128 26 O 3.944315 4.246648 3.491089 4.029266 3.818406 27 H 4.670264 5.067752 4.291336 4.679769 4.677323 28 H 2.935091 3.926752 3.776696 4.527800 4.280275 6 7 8 9 10 6 H 0.000000 7 C 3.267362 0.000000 8 H 4.055034 1.103457 0.000000 9 H 2.797841 1.096150 1.783962 0.000000 10 H 2.785516 1.097964 1.776045 1.797128 0.000000 11 O 4.826683 2.380333 2.925405 2.545456 3.230556 12 H 4.356704 2.841787 3.432644 2.262454 3.730613 13 H 2.836519 3.983082 4.238563 4.153120 3.054341 14 O 3.428240 3.102491 4.164121 3.277813 2.905191 15 C 3.310837 3.620029 4.600295 3.940690 2.983683 16 H 3.589804 4.606737 5.617221 4.772678 3.959862 17 H 4.281898 4.022178 4.876602 4.579049 3.368479 18 H 2.592812 3.217951 4.109162 3.538515 2.352012 19 C 5.197686 2.579706 2.950790 3.488114 2.786448 20 H 6.020652 3.061886 3.039258 4.020729 3.400504 21 H 4.893776 2.708061 3.106816 3.700181 2.467389 22 H 5.755806 3.452237 3.956503 4.208037 3.659114 23 O 4.208116 3.403745 4.003091 2.559716 4.197018 24 H 4.324415 3.425360 3.799542 2.495340 4.276959 25 H 2.906035 3.386682 4.289052 2.543272 3.751243 26 O 2.411459 3.662686 4.661115 2.958156 3.742809 27 H 3.206163 4.564137 5.573428 3.870987 4.657113 28 H 2.809118 3.062257 4.165122 2.901773 2.964234 11 12 13 14 15 11 O 0.000000 12 H 1.742719 0.000000 13 H 6.224298 6.317164 0.000000 14 O 3.073653 3.602015 4.992041 0.000000 15 C 4.252005 4.823651 4.285225 1.400476 0.000000 16 H 5.142549 5.518085 4.746366 2.092140 1.107254 17 H 4.533246 5.438279 4.742320 2.036070 1.101666 18 H 4.468381 4.912431 3.180387 2.095411 1.104889 19 C 2.368470 3.965130 5.613317 3.033942 3.567819 20 H 2.837873 4.475208 6.161140 4.125359 4.626554 21 H 3.245416 4.651832 4.901361 2.981055 3.057831 22 H 2.562601 4.209293 6.436257 2.977778 3.646386 23 O 2.714085 0.984709 6.436327 4.043205 5.205208 24 H 3.157058 1.544593 6.349925 4.710812 5.762295 25 H 3.333733 2.160732 5.510735 3.091433 4.048836 26 O 3.880344 3.019259 5.136950 2.735495 3.464877 27 H 4.451282 3.523914 5.970206 3.182490 3.936890 28 H 3.143761 3.164427 4.869742 0.979805 1.947633 16 17 18 19 20 16 H 0.000000 17 H 1.777957 0.000000 18 H 1.786957 1.782219 0.000000 19 C 4.629493 3.288803 3.754587 0.000000 20 H 5.701229 4.282677 4.712453 1.102639 0.000000 21 H 4.132381 2.621866 3.104996 1.096990 1.781576 22 H 4.586280 3.261016 4.131868 1.097022 1.783766 23 O 5.765959 5.960469 5.231514 4.855608 5.408614 24 H 6.378991 6.515277 5.623768 5.211149 5.635117 25 H 4.391544 4.988517 4.067921 4.912002 5.725695 26 O 3.623541 4.493633 3.499797 5.068938 5.991527 27 H 3.877190 4.953418 4.150715 5.734707 6.688940 28 H 2.386687 2.851507 2.334094 3.675224 4.714226 21 22 23 24 25 21 H 0.000000 22 H 1.800774 0.000000 23 O 5.447503 5.110906 0.000000 24 H 5.775288 5.625230 0.963311 0.000000 25 H 5.208149 5.134512 1.725490 2.323488 0.000000 26 O 5.185213 5.253424 2.703837 3.275482 0.986215 27 H 5.892752 5.767168 3.115015 3.792043 1.543100 28 H 3.700567 3.736119 3.394026 4.064742 2.193050 26 27 28 26 O 0.000000 27 H 0.963527 0.000000 28 H 1.756155 2.256432 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9287731 0.6854414 0.5732355 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 622.3889608158 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 622.3703919292 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6399 LenP2D= 16548. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 2.88D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= -0.000741 -0.000961 0.000201 Rot= 1.000000 -0.000228 -0.000262 0.000062 Ang= -0.04 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13230000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 2081. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 2085 1500. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2081. Iteration 1 A^-1*A deviation from orthogonality is 1.42D-15 for 2099 2025. Error on total polarization charges = 0.00741 SCF Done: E(RwB97XD) = -576.904149476 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6399 LenP2D= 16548. LDataN: DoStor=T MaxTD1= 5 Len= 102 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 29 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=733301585. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 81 vectors produced by pass 0 Test12= 9.41D-15 1.15D-09 XBig12= 9.68D-02 6.18D-02. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.41D-15 1.15D-09 XBig12= 2.47D-02 7.37D-02. 81 vectors produced by pass 2 Test12= 9.41D-15 1.15D-09 XBig12= 4.85D-04 4.13D-03. 81 vectors produced by pass 3 Test12= 9.41D-15 1.15D-09 XBig12= 3.34D-06 2.20D-04. 81 vectors produced by pass 4 Test12= 9.41D-15 1.15D-09 XBig12= 1.70D-08 1.28D-05. 81 vectors produced by pass 5 Test12= 9.41D-15 1.15D-09 XBig12= 7.88D-11 7.65D-07. 55 vectors produced by pass 6 Test12= 9.41D-15 1.15D-09 XBig12= 3.24D-13 5.20D-08. 6 vectors produced by pass 7 Test12= 9.41D-15 1.15D-09 XBig12= 1.22D-15 2.94D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 547 with 87 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6399 LenP2D= 16548. LDataN: DoStor=T MaxTD1= 6 Len= 172 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032299 0.000021735 -0.000034678 2 8 -0.000135813 0.000015504 -0.000076191 3 6 -0.000058804 0.000013909 -0.000063313 4 1 -0.000061416 -0.000036590 -0.000027429 5 1 -0.000014565 0.000035047 -0.000060325 6 1 -0.000073808 0.000035724 -0.000081868 7 6 0.000062079 0.000003750 -0.000085690 8 1 0.000134246 -0.000182759 0.000139958 9 1 -0.000063986 -0.000053405 -0.000195597 10 1 -0.000059995 0.000166437 0.000108691 11 8 0.000044771 0.000016512 0.000036960 12 1 0.000005467 0.000035324 0.000022458 13 1 -0.000131675 -0.000012484 -0.000082448 14 8 0.000046390 -0.000088365 0.000131853 15 6 0.000047169 -0.000004877 0.000173061 16 1 -0.000032322 0.000008406 0.000195112 17 1 0.000151036 -0.000006282 0.000142436 18 1 0.000086686 0.000074437 0.000245282 19 6 -0.000106425 -0.000098550 -0.000103124 20 1 0.000292669 0.000084753 -0.000109787 21 1 -0.000138908 0.000067823 0.000084079 22 1 -0.000135424 -0.000041707 -0.000419730 23 8 0.000001452 0.000045999 0.000048574 24 1 -0.000076294 0.000100062 0.000044620 25 1 0.000041788 -0.000066329 -0.000017561 26 8 -0.000049254 -0.000021755 0.000150518 27 1 0.000296743 -0.000025042 -0.000270902 28 1 -0.000039508 -0.000087277 0.000105039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419730 RMS 0.000113124 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 40 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09986 NET REACTION COORDINATE UP TO THIS POINT = 3.49787 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.717863 -0.750917 -0.772546 2 8 0 2.845045 -0.552992 -0.464805 3 6 0 2.779828 0.854045 -0.465392 4 1 0 3.725270 1.316393 -0.128012 5 1 0 2.533970 1.261961 -1.462277 6 1 0 1.980780 1.156324 0.226553 7 6 0 -0.433362 -0.304044 -1.413204 8 1 0 -0.490230 -0.560229 -2.484866 9 1 0 -0.323362 0.782649 -1.321664 10 1 0 0.450908 -0.806712 -0.999751 11 8 0 -2.637007 0.030473 -0.576782 12 1 0 -2.251073 1.729922 -0.607696 13 1 0 3.495121 -0.830035 -1.117558 14 8 0 -0.626051 -0.538758 1.682260 15 6 0 0.531450 -1.280924 1.948032 16 1 0 0.989653 -1.019388 2.921566 17 1 0 0.257156 -2.346945 1.993313 18 1 0 1.306368 -1.165704 1.168918 19 6 0 -1.901920 -2.220116 -0.507194 20 1 0 -2.354190 -2.676506 -1.403177 21 1 0 -0.948096 -2.725185 -0.311135 22 1 0 -2.588493 -2.360400 0.336623 23 8 0 -1.886316 2.637474 -0.494199 24 1 0 -1.627429 2.913478 -1.380070 25 1 0 -0.615419 2.376976 0.643306 26 8 0 0.047326 2.086321 1.313265 27 1 0 -0.168429 2.591373 2.104822 28 1 0 -0.373632 0.401465 1.571671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.577554 0.000000 3 C 4.785339 1.408547 0.000000 4 H 5.858061 2.093520 1.105192 0.000000 5 H 4.754522 2.094223 1.104817 1.789531 0.000000 6 H 4.279687 2.036342 1.099381 1.787340 1.780259 7 C 1.503356 3.421898 3.544589 4.644540 3.355568 8 H 2.115535 3.899327 4.095330 5.181400 3.675846 9 H 2.144292 3.543577 3.219951 4.254539 2.900664 10 H 2.181353 2.466259 2.909901 3.998618 2.971949 11 O 1.222179 5.514151 5.480218 6.506424 5.388846 12 H 2.542843 5.585922 5.108559 6.009806 4.883229 13 H 5.224987 0.961997 1.942444 2.374726 2.327894 14 O 2.695020 4.081494 4.260554 5.064846 4.807955 15 C 3.569574 3.421168 3.929111 4.610477 4.701761 16 H 4.587938 3.889411 4.264500 4.715867 5.177600 17 H 3.754727 3.994720 4.759774 5.472466 5.490827 18 H 3.617637 2.326370 2.986878 3.700530 3.784673 19 C 1.504272 5.031379 5.600981 6.657022 5.719630 20 H 2.123794 5.694022 6.300982 7.384383 6.277668 21 H 2.168680 4.373780 5.170310 6.181281 5.417309 22 H 2.139786 5.782071 6.308309 7.321086 6.526650 23 O 3.403976 5.706638 4.995434 5.776612 4.729497 24 H 3.715516 5.732115 4.949931 5.724483 4.477891 25 H 3.606069 4.667701 3.882813 4.534462 3.949100 26 O 3.939089 4.237303 3.485498 4.024592 3.816621 27 H 4.674494 5.056782 4.279782 4.666049 4.668457 28 H 2.937735 3.926589 3.781371 4.530675 4.289456 6 7 8 9 10 6 H 0.000000 7 C 3.263366 0.000000 8 H 4.050214 1.103324 0.000000 9 H 2.801014 1.096075 1.784434 0.000000 10 H 2.774498 1.097977 1.775405 1.796994 0.000000 11 O 4.820461 2.380663 2.932298 2.544322 3.227228 12 H 4.351271 2.844280 3.445160 2.263437 3.726784 13 H 2.836456 3.974551 4.222007 4.150086 3.046581 14 O 3.433359 3.110324 4.169394 3.295648 2.902554 15 C 3.317262 3.630850 4.605846 3.959792 2.986769 16 H 3.602659 4.618108 5.624090 4.793365 3.963862 17 H 4.285466 4.031702 4.879040 4.595697 3.371690 18 H 2.595130 3.230553 4.116370 3.557400 2.358773 19 C 5.197508 2.578536 2.942666 3.488812 2.788570 20 H 6.011536 3.052582 3.020435 4.012064 3.395211 21 H 4.892191 2.709508 3.101900 3.703561 2.472234 22 H 5.766951 3.454719 3.950206 4.214201 3.665760 23 O 4.203299 3.407077 4.017103 2.562792 4.192925 24 H 4.322962 3.432104 3.818434 2.498887 4.278310 25 H 2.898952 3.383822 4.292820 2.547211 3.737989 26 O 2.405012 3.657669 4.660364 2.963076 3.725931 27 H 3.194740 4.564005 5.576862 3.877667 4.644237 28 H 2.814678 3.067701 4.170604 2.918769 2.958338 11 12 13 14 15 11 O 0.000000 12 H 1.742994 0.000000 13 H 6.215779 6.311266 0.000000 14 O 3.077538 3.609917 4.990779 0.000000 15 C 4.258353 4.831084 4.287714 1.400448 0.000000 16 H 5.147165 5.524192 4.756863 2.092220 1.107302 17 H 4.542432 5.447688 4.739510 2.036259 1.101675 18 H 4.475323 4.918982 3.182968 2.095429 1.104894 19 C 2.368618 3.966713 5.606507 3.041137 3.582109 20 H 2.844408 4.478843 6.140478 4.132354 4.637367 21 H 3.242938 4.651202 4.897355 2.976205 3.062480 22 H 2.559870 4.211451 6.439489 2.996714 3.673684 23 O 2.714187 0.984672 6.432112 4.051382 5.211903 24 H 3.158518 1.544764 6.350065 4.722134 5.773217 25 H 3.328890 2.158483 5.502918 3.095326 4.049426 26 O 3.873556 3.016579 5.128481 2.735075 3.460585 27 H 4.454558 3.526649 5.959142 3.191505 3.938160 28 H 3.142666 3.168473 4.869886 0.979778 1.947114 16 17 18 19 20 16 H 0.000000 17 H 1.777811 0.000000 18 H 1.787034 1.782078 0.000000 19 C 4.643203 3.306090 3.770179 0.000000 20 H 5.712331 4.296962 4.722063 1.102554 0.000000 21 H 4.137024 2.627961 3.115308 1.096957 1.781018 22 H 4.613391 3.292799 4.158119 1.096854 1.783739 23 O 5.771594 5.968805 5.236731 4.857633 5.411426 24 H 6.389102 6.527130 5.634202 5.214504 5.637077 25 H 4.393406 4.989924 4.064494 4.910396 5.722683 26 O 3.622160 4.490027 3.490228 5.065475 5.985888 27 H 3.878895 4.957877 4.143256 5.742652 6.695832 28 H 2.387381 2.851216 2.332515 3.678319 4.716591 21 22 23 24 25 21 H 0.000000 22 H 1.800989 0.000000 23 O 5.447191 5.114886 0.000000 24 H 5.779155 5.628895 0.963311 0.000000 25 H 5.201315 5.140993 1.725386 2.325091 0.000000 26 O 5.174953 5.260675 2.703640 3.277658 0.986183 27 H 5.891564 5.788203 3.115794 3.791689 1.543307 28 H 3.694713 3.749513 3.399378 4.073695 2.196125 26 27 28 26 O 0.000000 27 H 0.963427 0.000000 28 H 1.755768 2.263197 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9272409 0.6854252 0.5739979 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 622.2840803414 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 622.2655416413 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6398 LenP2D= 16547. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 2.88D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= -0.000847 -0.000896 0.000320 Rot= 1.000000 -0.000240 -0.000260 0.000052 Ang= -0.04 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13230000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 2093. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 2093 1464. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 2093. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2091 1478. Error on total polarization charges = 0.00742 SCF Done: E(RwB97XD) = -576.904238056 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6398 LenP2D= 16547. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015794 0.000017577 -0.000022253 2 8 -0.000115295 0.000013549 -0.000068259 3 6 -0.000050943 0.000014056 -0.000061106 4 1 -0.000042444 -0.000033631 -0.000035687 5 1 -0.000008952 0.000029806 -0.000062249 6 1 -0.000056955 0.000045297 -0.000076767 7 6 0.000029063 -0.000000049 -0.000044252 8 1 0.000107778 -0.000168300 0.000074335 9 1 -0.000055757 -0.000015034 -0.000165807 10 1 -0.000027315 0.000124984 0.000110775 11 8 0.000033647 0.000021983 0.000040076 12 1 0.000004941 0.000037083 0.000032349 13 1 -0.000133551 -0.000016801 -0.000067873 14 8 0.000023590 -0.000079946 0.000104589 15 6 0.000045547 -0.000000661 0.000159327 16 1 -0.000032593 0.000016838 0.000183979 17 1 0.000133652 -0.000010727 0.000132096 18 1 0.000078349 0.000069852 0.000213645 19 6 -0.000063659 -0.000047637 -0.000099014 20 1 0.000262982 0.000046760 -0.000164097 21 1 -0.000095050 0.000054792 0.000106033 22 1 -0.000180650 -0.000044999 -0.000343156 23 8 -0.000000802 0.000040506 0.000034741 24 1 -0.000062558 0.000075563 0.000055237 25 1 0.000030523 -0.000058141 -0.000010614 26 8 -0.000015214 -0.000030061 0.000086880 27 1 0.000246382 -0.000026942 -0.000198032 28 1 -0.000038923 -0.000075718 0.000085104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343156 RMS 0.000096891 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 40 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09986 NET REACTION COORDINATE UP TO THIS POINT = 3.59772 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.717996 -0.750040 -0.773735 2 8 0 2.837743 -0.552254 -0.468748 3 6 0 2.776740 0.855037 -0.469264 4 1 0 3.723150 1.314416 -0.130563 5 1 0 2.533487 1.263758 -1.466465 6 1 0 1.977634 1.159465 0.221650 7 6 0 -0.433099 -0.304147 -1.413948 8 1 0 -0.484122 -0.571025 -2.483318 9 1 0 -0.326796 0.783668 -1.331512 10 1 0 0.450990 -0.800377 -0.992087 11 8 0 -2.635538 0.032204 -0.574129 12 1 0 -2.250842 1.732132 -0.605418 13 1 0 3.486677 -0.831309 -1.121789 14 8 0 -0.625576 -0.543700 1.688386 15 6 0 0.534376 -1.280691 1.957945 16 1 0 0.987749 -1.017841 2.933463 17 1 0 0.265149 -2.348111 2.001522 18 1 0 1.311640 -1.161379 1.181751 19 6 0 -1.903435 -2.219828 -0.513390 20 1 0 -2.339251 -2.675683 -1.418030 21 1 0 -0.951219 -2.722595 -0.303282 22 1 0 -2.603568 -2.363750 0.318757 23 8 0 -1.886596 2.639759 -0.491214 24 1 0 -1.630879 2.918125 -1.377260 25 1 0 -0.613765 2.373586 0.642660 26 8 0 0.048958 2.079803 1.311252 27 1 0 -0.155641 2.593666 2.100147 28 1 0 -0.375969 0.397108 1.576618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.570218 0.000000 3 C 4.782429 1.408613 0.000000 4 H 5.855059 2.093507 1.105187 0.000000 5 H 4.755036 2.094257 1.104823 1.789552 0.000000 6 H 4.277228 2.036276 1.099367 1.787425 1.780332 7 C 1.503214 3.413703 3.541073 4.641253 3.355849 8 H 2.115931 3.885053 4.089412 5.176049 3.675104 9 H 2.144484 3.541660 3.221878 4.257468 2.903432 10 H 2.180530 2.456021 2.902215 3.990189 2.970267 11 O 1.222143 5.505407 5.475473 6.501826 5.388118 12 H 2.544294 5.579497 5.105331 6.007375 4.883706 13 H 5.216931 0.962003 1.942566 2.375412 2.327376 14 O 2.701480 4.080181 4.264700 5.066812 4.816604 15 C 3.580062 3.424173 3.934574 4.611369 4.711396 16 H 4.597400 3.900550 4.276297 4.723357 5.191760 17 H 3.766795 3.993191 4.761620 5.469704 5.497080 18 H 3.629300 2.328985 2.989699 3.696906 3.793053 19 C 1.504143 5.026089 5.600070 6.655517 5.721015 20 H 2.123482 5.675505 6.288045 7.370968 6.266189 21 H 2.168005 4.369667 5.169592 6.178755 5.420995 22 H 2.140523 5.788743 6.318962 7.331995 6.537215 23 O 3.405728 5.701652 4.993237 5.775453 4.730923 24 H 3.718503 5.730402 4.950545 5.726410 4.481834 25 H 3.603129 4.659257 3.877872 4.530844 3.947825 26 O 3.934121 4.227700 3.480098 4.020490 3.815040 27 H 4.677661 5.045432 4.268906 4.653769 4.660556 28 H 2.939582 3.925908 3.786146 4.534170 4.298415 6 7 8 9 10 6 H 0.000000 7 C 3.260211 0.000000 8 H 4.046195 1.103349 0.000000 9 H 2.804270 1.096101 1.785106 0.000000 10 H 2.764920 1.098101 1.775051 1.797042 0.000000 11 O 4.815116 2.381001 2.938959 2.543348 3.224056 12 H 4.346493 2.846812 3.457215 2.264674 3.723307 13 H 2.836410 3.965842 4.205800 4.146650 3.038614 14 O 3.439301 3.117516 4.174191 3.312244 2.899968 15 C 3.324467 3.641334 4.611484 3.977904 2.990041 16 H 3.615863 4.629055 5.630947 4.812845 3.968041 17 H 4.289947 4.041135 4.881929 4.611676 3.375161 18 H 2.598396 3.242933 4.123834 3.575496 2.365716 19 C 5.198328 2.577350 2.934897 3.489428 2.790576 20 H 6.002701 3.042633 3.000987 4.003071 3.388753 21 H 4.891229 2.711258 3.098385 3.706891 2.477007 22 H 5.780129 3.457625 3.944304 4.220583 3.673251 23 O 4.199014 3.410377 4.030452 2.565960 4.189239 24 H 4.320969 3.437886 3.835699 2.501726 4.278995 25 H 2.892523 3.381203 4.296427 2.550989 3.725607 26 O 2.398760 3.652713 4.659380 2.967382 3.709777 27 H 3.183794 4.563240 5.579544 3.883512 4.631354 28 H 2.820740 3.072215 4.175171 2.934121 2.952300 11 12 13 14 15 11 O 0.000000 12 H 1.743194 0.000000 13 H 6.207021 6.305314 0.000000 14 O 3.080680 3.616965 4.989030 0.000000 15 C 4.264205 4.837910 4.289847 1.400466 0.000000 16 H 5.151117 5.529422 4.767023 2.092330 1.107372 17 H 4.551248 5.456622 4.736455 2.036502 1.101711 18 H 4.481960 4.925206 3.185284 2.095474 1.104922 19 C 2.368821 3.968268 5.599236 3.047974 3.596165 20 H 2.851773 4.482967 6.118081 4.139065 4.647682 21 H 3.240248 4.650258 4.893040 2.969910 3.065816 22 H 2.557121 4.213641 6.443185 3.016773 3.702249 23 O 2.714246 0.984634 6.427908 4.058970 5.218181 24 H 3.159573 1.544886 6.349244 4.732130 5.782904 25 H 3.324186 2.156197 5.495294 3.099071 4.049931 26 O 3.867019 3.013897 5.119783 2.734958 3.456409 27 H 4.456762 3.528766 5.947924 3.198977 3.937891 28 H 3.140783 3.171548 4.869336 0.979753 1.946573 16 17 18 19 20 16 H 0.000000 17 H 1.777719 0.000000 18 H 1.787178 1.781993 0.000000 19 C 4.656664 3.323251 3.785568 0.000000 20 H 5.723012 4.310863 4.730854 1.102775 0.000000 21 H 4.140326 2.632852 3.124619 1.097103 1.780870 22 H 4.641737 3.325880 4.185607 1.096981 1.784263 23 O 5.776531 5.976837 5.241772 4.859667 5.414592 24 H 6.397764 6.537915 5.643519 5.217195 5.638630 25 H 4.394815 4.991334 4.061253 4.909090 5.720041 26 O 3.620538 4.486606 3.480862 5.062409 5.980566 27 H 3.878755 4.960640 4.134819 5.749355 6.701624 28 H 2.388061 2.850929 2.330841 3.680984 4.718521 21 22 23 24 25 21 H 0.000000 22 H 1.801654 0.000000 23 O 5.446566 5.119102 0.000000 24 H 5.782135 5.632123 0.963306 0.000000 25 H 5.194203 5.148455 1.725288 2.326182 0.000000 26 O 5.164310 5.269355 2.703479 3.279136 0.986166 27 H 5.888297 5.808758 3.116645 3.791301 1.543560 28 H 3.687476 3.763874 3.404028 4.081143 2.198930 26 27 28 26 O 0.000000 27 H 0.963468 0.000000 28 H 1.755690 2.268809 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9258056 0.6854025 0.5747173 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 622.1821283380 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 622.1636180386 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6398 LenP2D= 16542. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 2.88D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= -0.000833 -0.000768 0.000357 Rot= 1.000000 -0.000227 -0.000265 0.000055 Ang= -0.04 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13242603. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 2084. Iteration 1 A*A^-1 deviation from orthogonality is 4.18D-15 for 2086 1497. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 2084. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2092 106. Error on total polarization charges = 0.00743 SCF Done: E(RwB97XD) = -576.904319014 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6398 LenP2D= 16542. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035236 0.000020101 -0.000017641 2 8 -0.000096101 0.000016912 -0.000056454 3 6 -0.000038416 0.000012102 -0.000059409 4 1 -0.000031354 -0.000032059 -0.000044957 5 1 -0.000003758 0.000020916 -0.000061011 6 1 -0.000040392 0.000049870 -0.000071828 7 6 0.000043170 0.000002307 -0.000064055 8 1 0.000094342 -0.000128718 0.000109385 9 1 -0.000047792 -0.000043753 -0.000141203 10 1 -0.000056229 0.000125236 0.000081162 11 8 0.000039091 0.000010992 0.000039159 12 1 0.000003183 0.000032763 0.000036014 13 1 -0.000129432 -0.000019371 -0.000056925 14 8 0.000034639 -0.000071678 0.000088102 15 6 0.000038642 0.000003082 0.000147405 16 1 -0.000038191 0.000020359 0.000156659 17 1 0.000120856 0.000003893 0.000123267 18 1 0.000058974 0.000065309 0.000195379 19 6 -0.000113126 -0.000124009 -0.000095112 20 1 0.000313504 0.000081841 -0.000049868 21 1 -0.000163857 0.000079249 0.000105729 22 1 -0.000098666 -0.000031232 -0.000415441 23 8 0.000000212 0.000036978 0.000031307 24 1 -0.000050764 0.000058235 0.000057559 25 1 0.000031254 -0.000050607 -0.000004253 26 8 -0.000032624 0.000022557 0.000144094 27 1 0.000233384 -0.000090216 -0.000242653 28 1 -0.000035312 -0.000071057 0.000065590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000415441 RMS 0.000099857 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000036445 Current lowest Hessian eigenvalue = 0.0000507157 Pt 68 Step number 1 out of a maximum of 40 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09992 NET REACTION COORDINATE UP TO THIS POINT = 3.69765 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.718411 -0.749240 -0.774932 2 8 0 2.830825 -0.551447 -0.472117 3 6 0 2.774153 0.856085 -0.473337 4 1 0 3.721687 1.312581 -0.133910 5 1 0 2.533227 1.265072 -1.470995 6 1 0 1.975255 1.163134 0.216651 7 6 0 -0.433115 -0.304177 -1.414624 8 1 0 -0.478508 -0.580723 -2.481714 9 1 0 -0.330099 0.784508 -1.340397 10 1 0 0.450604 -0.794436 -0.984950 11 8 0 -2.634338 0.033805 -0.571362 12 1 0 -2.250703 1.734236 -0.602765 13 1 0 3.478023 -0.832953 -1.125834 14 8 0 -0.625119 -0.548385 1.694061 15 6 0 0.537167 -1.280176 1.967740 16 1 0 0.985647 -1.015717 2.945144 17 1 0 0.272954 -2.348920 2.009994 18 1 0 1.316735 -1.157040 1.194447 19 6 0 -1.905078 -2.219619 -0.519621 20 1 0 -2.323041 -2.675252 -1.432874 21 1 0 -0.954843 -2.719738 -0.294289 22 1 0 -2.619277 -2.367204 0.299860 23 8 0 -1.886857 2.641914 -0.488036 24 1 0 -1.633873 2.922193 -1.374251 25 1 0 -0.612052 2.370434 0.642182 26 8 0 0.050807 2.073573 1.309250 27 1 0 -0.143578 2.594583 2.095910 28 1 0 -0.378194 0.392911 1.580769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.563592 0.000000 3 C 4.780289 1.408673 0.000000 4 H 5.852922 2.093471 1.105179 0.000000 5 H 4.755879 2.094293 1.104825 1.789551 0.000000 6 H 4.275931 2.036220 1.099363 1.787527 1.780413 7 C 1.503088 3.406284 3.538191 4.638590 3.356323 8 H 2.116333 3.871824 4.083846 5.170921 3.674106 9 H 2.144656 3.539792 3.223863 4.260451 2.906308 10 H 2.179628 2.446935 2.895659 3.982935 2.969028 11 O 1.222097 5.497306 5.471519 6.498129 5.387864 12 H 2.545708 5.573450 5.102654 6.005586 4.884662 13 H 5.208942 0.962007 1.942687 2.376258 2.326689 14 O 2.707685 4.078712 4.269098 5.069458 4.825076 15 C 3.590512 3.427071 3.940377 4.613078 4.720957 16 H 4.606724 3.911253 4.288170 4.731539 5.205697 17 H 3.778931 3.991803 4.763925 5.467785 5.503368 18 H 3.640998 2.331661 2.993031 3.694232 3.801454 19 C 1.504009 5.021337 5.599758 6.654750 5.722476 20 H 2.123202 5.656495 6.274746 7.357232 6.253874 21 H 2.167237 4.366279 5.169524 6.176994 5.424940 22 H 2.141155 5.796252 6.330601 7.344168 6.548103 23 O 3.407435 5.696871 4.991434 5.774799 4.732763 24 H 3.720988 5.728311 4.950873 5.728117 4.485547 25 H 3.600640 4.651071 3.873502 4.527988 3.947166 26 O 3.929659 4.218115 3.475126 4.017111 3.813901 27 H 4.680063 5.033820 4.258703 4.642833 4.653568 28 H 2.941091 3.924788 3.790933 4.538165 4.307006 6 7 8 9 10 6 H 0.000000 7 C 3.257961 0.000000 8 H 4.042668 1.103277 0.000000 9 H 2.807564 1.096065 1.785633 0.000000 10 H 2.756898 1.098150 1.774606 1.796916 0.000000 11 O 4.810893 2.381324 2.945283 2.542536 3.220855 12 H 4.342387 2.849187 3.468452 2.266011 3.719853 13 H 2.836361 3.957273 4.190008 4.142947 3.030940 14 O 3.445865 3.124168 4.178473 3.327399 2.897382 15 C 3.332293 3.651631 4.617193 3.994852 2.993628 16 H 3.629242 4.639693 5.637709 4.830928 3.972514 17 H 4.295164 4.050619 4.885351 4.626788 3.379004 18 H 2.602487 3.255242 4.131488 3.592646 2.373064 19 C 5.200202 2.576164 2.927608 3.489844 2.792296 20 H 5.994121 3.032185 2.981513 3.993784 3.381008 21 H 4.891138 2.713353 3.096306 3.710040 2.481750 22 H 5.794820 3.460468 3.938472 4.226591 3.680830 23 O 4.195150 3.413412 4.042720 2.569041 4.185589 24 H 4.318688 3.442806 3.851203 2.504130 4.279011 25 H 2.886661 3.378759 4.299522 2.554463 3.713920 26 O 2.392942 3.647925 4.657989 2.971095 3.694410 27 H 3.173344 4.561851 5.581164 3.888363 4.618463 28 H 2.827152 3.075927 4.178731 2.947690 2.946118 11 12 13 14 15 11 O 0.000000 12 H 1.743452 0.000000 13 H 6.198360 6.299394 0.000000 14 O 3.083512 3.623299 4.986839 0.000000 15 C 4.269897 4.844212 4.291718 1.400474 0.000000 16 H 5.154764 5.533883 4.776841 2.092409 1.107426 17 H 4.559947 5.465118 4.733291 2.036732 1.101730 18 H 4.488559 4.931132 3.187460 2.095441 1.104931 19 C 2.369054 3.969803 5.591790 3.054784 3.610274 20 H 2.859737 4.487526 6.094316 4.145386 4.657382 21 H 3.237202 4.648903 4.888939 2.962605 3.068421 22 H 2.554232 4.215731 6.446984 3.037855 3.731835 23 O 2.714388 0.984595 6.423661 4.065900 5.223937 24 H 3.160434 1.544963 6.347780 4.740995 5.791564 25 H 3.319964 2.154024 5.487831 3.102600 4.050279 26 O 3.861004 3.011295 5.111099 2.734889 3.452214 27 H 4.458229 3.530301 5.936634 3.204936 3.936191 28 H 3.138599 3.173840 4.868147 0.979717 1.945984 16 17 18 19 20 16 H 0.000000 17 H 1.777602 0.000000 18 H 1.787326 1.781903 0.000000 19 C 4.670146 3.340583 3.800945 0.000000 20 H 5.733107 4.324237 4.738750 1.102871 0.000000 21 H 4.142839 2.637178 3.133437 1.097197 1.780540 22 H 4.671136 3.360043 4.213902 1.097001 1.784662 23 O 5.780681 5.984427 5.246504 4.861670 5.418046 24 H 6.405169 6.547804 5.651941 5.219403 5.640015 25 H 4.395714 4.992640 4.058114 4.908186 5.717717 26 O 3.618534 4.483173 3.471687 5.059817 5.975427 27 H 3.876934 4.961764 4.125509 5.755035 6.706231 28 H 2.388685 2.850591 2.329029 3.683521 4.719968 21 22 23 24 25 21 H 0.000000 22 H 1.802119 0.000000 23 O 5.445503 5.123327 0.000000 24 H 5.784357 5.634837 0.963293 0.000000 25 H 5.186939 5.156680 1.725173 2.326920 0.000000 26 O 5.153494 5.279083 2.703293 3.280164 0.986148 27 H 5.883299 5.828740 3.117377 3.790821 1.543708 28 H 3.679260 3.779076 3.407937 4.087314 2.201416 26 27 28 26 O 0.000000 27 H 0.963365 0.000000 28 H 1.755673 2.273274 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9244612 0.6853072 0.5753664 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 622.0809156664 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 622.0624335433 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6399 LenP2D= 16537. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 2.87D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= -0.000817 -0.000691 0.000399 Rot= 1.000000 -0.000218 -0.000260 0.000057 Ang= -0.04 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13167075. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 2092. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 2095 381. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 2092. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 2083 1506. Error on total polarization charges = 0.00744 SCF Done: E(RwB97XD) = -576.904392845 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6399 LenP2D= 16537. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040965 0.000019407 -0.000014692 2 8 -0.000079118 0.000015639 -0.000044667 3 6 -0.000029584 0.000009771 -0.000055462 4 1 -0.000018839 -0.000026532 -0.000051910 5 1 -0.000001940 0.000011833 -0.000061475 6 1 -0.000024633 0.000050353 -0.000067127 7 6 0.000030171 -0.000001379 -0.000047963 8 1 0.000077116 -0.000104341 0.000087272 9 1 -0.000042109 -0.000028859 -0.000116242 10 1 -0.000046779 0.000104734 0.000073120 11 8 0.000033551 0.000006137 0.000035448 12 1 0.000001537 0.000027184 0.000037032 13 1 -0.000122388 -0.000020254 -0.000045132 14 8 0.000029354 -0.000065423 0.000064434 15 6 0.000034151 0.000008922 0.000136243 16 1 -0.000037558 0.000026520 0.000136254 17 1 0.000101976 0.000005911 0.000107056 18 1 0.000048981 0.000058649 0.000168003 19 6 -0.000123968 -0.000154490 -0.000085968 20 1 0.000326325 0.000090024 0.000003411 21 1 -0.000193103 0.000091724 0.000108169 22 1 -0.000057395 -0.000023106 -0.000419819 23 8 -0.000000180 0.000029474 0.000036260 24 1 -0.000039129 0.000047550 0.000049427 25 1 0.000030197 -0.000042975 0.000000073 26 8 -0.000016639 -0.000011960 0.000079116 27 1 0.000191341 -0.000062257 -0.000164202 28 1 -0.000030376 -0.000062254 0.000053342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419819 RMS 0.000092052 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 40 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09983 NET REACTION COORDINATE UP TO THIS POINT = 3.79748 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.719060 -0.748479 -0.776101 2 8 0 2.824343 -0.550597 -0.474808 3 6 0 2.772037 0.857162 -0.477628 4 1 0 3.720854 1.310962 -0.138180 5 1 0 2.533048 1.265765 -1.475910 6 1 0 1.973643 1.167303 0.211565 7 6 0 -0.433352 -0.304076 -1.415173 8 1 0 -0.473276 -0.589493 -2.480077 9 1 0 -0.333409 0.785359 -1.348492 10 1 0 0.449926 -0.788684 -0.978090 11 8 0 -2.633464 0.035266 -0.568692 12 1 0 -2.250666 1.736202 -0.599854 13 1 0 3.469213 -0.834995 -1.129581 14 8 0 -0.624861 -0.552972 1.699033 15 6 0 0.539693 -1.279494 1.977171 16 1 0 0.983167 -1.013154 2.956412 17 1 0 0.280448 -2.349523 2.018321 18 1 0 1.321571 -1.152720 1.206781 19 6 0 -1.906715 -2.219429 -0.525642 20 1 0 -2.305538 -2.675277 -1.447420 21 1 0 -0.958765 -2.716469 -0.283964 22 1 0 -2.635349 -2.370620 0.280386 23 8 0 -1.887089 2.643889 -0.484657 24 1 0 -1.636547 2.925836 -1.371029 25 1 0 -0.610327 2.367345 0.641907 26 8 0 0.052724 2.067279 1.307329 27 1 0 -0.131688 2.594805 2.092018 28 1 0 -0.380560 0.388810 1.584373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.557679 0.000000 3 C 4.778821 1.408733 0.000000 4 H 5.851572 2.093430 1.105175 0.000000 5 H 4.756819 2.094332 1.104826 1.789539 0.000000 6 H 4.275718 2.036167 1.099367 1.787653 1.780506 7 C 1.502981 3.399652 3.535815 4.636430 3.356727 8 H 2.116788 3.859651 4.078563 5.165940 3.672644 9 H 2.144835 3.538290 3.226044 4.263586 2.909227 10 H 2.178742 2.438818 2.889892 3.976547 2.967824 11 O 1.222051 5.489964 5.468386 6.495390 5.387951 12 H 2.547019 5.567836 5.100510 6.004417 4.885970 13 H 5.201020 0.962012 1.942805 2.377253 2.325842 14 O 2.713260 4.077082 4.273786 5.072951 4.833265 15 C 3.600618 3.429740 3.946480 4.615729 4.730283 16 H 4.615597 3.921372 4.300090 4.740563 5.219299 17 H 3.790800 3.990392 4.766614 5.466812 5.509461 18 H 3.652488 2.334227 2.996784 3.692588 3.809669 19 C 1.503875 5.017020 5.599861 6.654571 5.723729 20 H 2.123011 5.637013 6.261022 7.343134 6.240556 21 H 2.166387 4.363407 5.169839 6.175782 5.428782 22 H 2.141750 5.804397 6.342948 7.357347 6.558978 23 O 3.409008 5.692313 4.989980 5.774579 4.734915 24 H 3.723081 5.726110 4.951080 5.729702 4.489138 25 H 3.598388 4.643102 3.869677 4.525882 3.947079 26 O 3.925352 4.208463 3.470608 4.014560 3.813247 27 H 4.682244 5.021978 4.249012 4.632938 4.647287 28 H 2.942251 3.923533 3.796060 4.543033 4.315494 6 7 8 9 10 6 H 0.000000 7 C 3.256510 0.000000 8 H 4.039639 1.103212 0.000000 9 H 2.811076 1.096040 1.786132 0.000000 10 H 2.750069 1.098211 1.774245 1.796782 0.000000 11 O 4.807883 2.381633 2.951293 2.541846 3.217731 12 H 4.338990 2.851335 3.478968 2.267253 3.716357 13 H 2.836300 3.948854 4.174605 4.139251 3.023439 14 O 3.453133 3.130001 4.182018 3.341180 2.894428 15 C 3.340717 3.661456 4.622691 4.010731 2.997086 16 H 3.642749 4.649739 5.644123 4.847702 3.976813 17 H 4.301086 4.059834 4.888905 4.641092 3.382813 18 H 2.607328 3.267200 4.139037 3.608951 2.380325 19 C 5.202942 2.575003 2.920831 3.490147 2.793832 20 H 5.985737 3.021377 2.962104 3.984355 3.372253 21 H 4.891651 2.715756 3.095583 3.713097 2.486478 22 H 5.810718 3.463281 3.932827 4.232301 3.688523 23 O 4.191693 3.416096 4.054051 2.571822 4.181827 24 H 4.316308 3.447021 3.865324 2.506056 4.278485 25 H 2.881353 3.376298 4.302146 2.557548 3.702573 26 O 2.387590 3.643022 4.656132 2.974190 3.679325 27 H 3.163271 4.560143 5.582159 3.892544 4.605632 28 H 2.834241 3.078986 4.181558 2.959927 2.939798 11 12 13 14 15 11 O 0.000000 12 H 1.743757 0.000000 13 H 6.189880 6.293542 0.000000 14 O 3.085949 3.628834 4.984178 0.000000 15 C 4.275387 4.849905 4.293201 1.400493 0.000000 16 H 5.158057 5.537477 4.786178 2.092492 1.107483 17 H 4.568450 5.473073 4.729831 2.036940 1.101755 18 H 4.495099 4.936666 3.189342 2.095377 1.104946 19 C 2.369318 3.971250 5.584084 3.060949 3.623874 20 H 2.868230 4.492497 6.069218 4.150785 4.665981 21 H 3.233842 4.647050 4.884874 2.953724 3.069692 22 H 2.551318 4.217676 6.450722 3.059161 3.761718 23 O 2.714600 0.984558 6.419387 4.072056 5.229035 24 H 3.161167 1.545018 6.345938 4.748778 5.799247 25 H 3.316206 2.151981 5.480492 3.105798 4.050298 26 O 3.855403 3.008747 5.102364 2.734642 3.447712 27 H 4.459765 3.531776 5.925261 3.210321 3.933718 28 H 3.136280 3.175469 4.866620 0.979685 1.945352 16 17 18 19 20 16 H 0.000000 17 H 1.777558 0.000000 18 H 1.787513 1.781817 0.000000 19 C 4.683078 3.357433 3.815887 0.000000 20 H 5.742122 4.336450 4.745407 1.102965 0.000000 21 H 4.143962 2.640230 3.141268 1.097299 1.780203 22 H 4.700796 3.394515 4.242488 1.097018 1.785190 23 O 5.783881 5.991434 5.250781 4.863531 5.421766 24 H 6.411340 6.556826 5.659521 5.221247 5.641440 25 H 4.395899 4.993680 4.054894 4.907371 5.715511 26 O 3.615835 4.479454 3.462438 5.057178 5.970082 27 H 3.873944 4.962023 4.115768 5.760185 6.710218 28 H 2.389089 2.850212 2.327260 3.685678 4.720798 21 22 23 24 25 21 H 0.000000 22 H 1.802508 0.000000 23 O 5.443850 5.127425 0.000000 24 H 5.785905 5.637129 0.963286 0.000000 25 H 5.179171 5.165242 1.725035 2.327435 0.000000 26 O 5.141942 5.289168 2.703066 3.280908 0.986135 27 H 5.876988 5.848571 3.118189 3.790367 1.543910 28 H 3.669845 3.794589 3.411143 4.092481 2.203551 26 27 28 26 O 0.000000 27 H 0.963343 0.000000 28 H 1.755490 2.277292 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9232868 0.6851708 0.5759634 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 621.9904092281 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 621.9719536843 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6398 LenP2D= 16538. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 2.87D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= -0.000841 -0.000699 0.000411 Rot= 1.000000 -0.000216 -0.000247 0.000059 Ang= -0.04 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13230000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2100. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1945 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2100. Iteration 1 A^-1*A deviation from orthogonality is 1.40D-15 for 2008 125. Error on total polarization charges = 0.00745 SCF Done: E(RwB97XD) = -576.904459030 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6398 LenP2D= 16538. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039739 0.000016760 -0.000013072 2 8 -0.000060207 0.000014350 -0.000035147 3 6 -0.000021386 0.000007710 -0.000050324 4 1 -0.000008237 -0.000020507 -0.000057924 5 1 -0.000002541 0.000002467 -0.000060925 6 1 -0.000009534 0.000048699 -0.000062803 7 6 0.000025515 -0.000002719 -0.000034709 8 1 0.000062399 -0.000081384 0.000072595 9 1 -0.000037640 -0.000020722 -0.000094165 10 1 -0.000045201 0.000089319 0.000060432 11 8 0.000024761 0.000004940 0.000030695 12 1 -0.000000056 0.000021916 0.000035258 13 1 -0.000115332 -0.000019877 -0.000030555 14 8 0.000027658 -0.000061289 0.000050231 15 6 0.000023751 0.000012185 0.000116454 16 1 -0.000038738 0.000026398 0.000111318 17 1 0.000086509 0.000009462 0.000093199 18 1 0.000038953 0.000051305 0.000142304 19 6 -0.000123191 -0.000185649 -0.000079426 20 1 0.000329929 0.000098154 0.000065421 21 1 -0.000223256 0.000105333 0.000101939 22 1 -0.000016647 -0.000013749 -0.000416272 23 8 -0.000000264 0.000023194 0.000035562 24 1 -0.000031046 0.000038054 0.000045253 25 1 0.000029220 -0.000038679 0.000004028 26 8 -0.000014585 0.000003727 0.000079460 27 1 0.000167468 -0.000074019 -0.000153230 28 1 -0.000028563 -0.000055377 0.000044401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000416272 RMS 0.000088807 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 40 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09981 NET REACTION COORDINATE UP TO THIS POINT = 3.89729 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.719905 -0.747736 -0.777295 2 8 0 2.818313 -0.549684 -0.476688 3 6 0 2.770400 0.858285 -0.482215 4 1 0 3.720688 1.309638 -0.143629 5 1 0 2.532820 1.265694 -1.481321 6 1 0 1.972883 1.172069 0.206358 7 6 0 -0.433770 -0.303812 -1.415622 8 1 0 -0.468349 -0.597407 -2.478422 9 1 0 -0.336754 0.786271 -1.355917 10 1 0 0.448991 -0.783045 -0.971485 11 8 0 -2.632915 0.036593 -0.566240 12 1 0 -2.250746 1.738018 -0.596772 13 1 0 3.460204 -0.837511 -1.132901 14 8 0 -0.624882 -0.557478 1.703524 15 6 0 0.541886 -1.278707 1.986244 16 1 0 0.980340 -1.010313 2.967241 17 1 0 0.287577 -2.349980 2.026494 18 1 0 1.326017 -1.148425 1.218704 19 6 0 -1.908287 -2.219223 -0.531397 20 1 0 -2.286925 -2.675774 -1.461386 21 1 0 -0.962964 -2.712770 -0.272448 22 1 0 -2.651531 -2.373865 0.260522 23 8 0 -1.887298 2.645652 -0.481048 24 1 0 -1.639029 2.929196 -1.367547 25 1 0 -0.608458 2.364266 0.641782 26 8 0 0.054922 2.061099 1.305444 27 1 0 -0.120116 2.594191 2.088430 28 1 0 -0.383111 0.384760 1.587589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.552473 0.000000 3 C 4.777993 1.408795 0.000000 4 H 5.851015 2.093391 1.105173 0.000000 5 H 4.757649 2.094371 1.104826 1.789520 0.000000 6 H 4.276670 2.036108 1.099375 1.787803 1.780605 7 C 1.502888 3.393832 3.533896 4.634728 3.356832 8 H 2.117268 3.848554 4.073497 5.161018 3.670473 9 H 2.145014 3.537269 3.228459 4.266895 2.912049 10 H 2.177859 2.431659 2.884837 3.970978 2.966413 11 O 1.222007 5.483395 5.466081 6.493651 5.388217 12 H 2.548205 5.562675 5.098917 6.003904 4.887537 13 H 5.193077 0.962021 1.942922 2.378394 2.324845 14 O 2.718408 4.075411 4.278993 5.077605 4.841310 15 C 3.610371 3.432146 3.953011 4.619596 4.739388 16 H 4.624048 3.930772 4.312159 4.750704 5.232600 17 H 3.802421 3.988936 4.769800 5.467036 5.515340 18 H 3.663633 2.336620 3.001042 3.692218 3.817654 19 C 1.503738 5.013092 5.600320 6.654966 5.724546 20 H 2.122928 5.617236 6.246990 7.328806 6.226195 21 H 2.165455 4.361044 5.170536 6.175188 5.432316 22 H 2.142262 5.812943 6.355768 7.371343 6.569467 23 O 3.410405 5.687967 4.988871 5.774798 4.737328 24 H 3.724885 5.723997 4.951318 5.731275 4.492718 25 H 3.596338 4.635174 3.866268 4.524447 3.947412 26 O 3.921399 4.198632 3.466454 4.012773 3.812966 27 H 4.684035 5.009805 4.239890 4.624277 4.641778 28 H 2.943169 3.922186 3.801703 4.549031 4.323993 6 7 8 9 10 6 H 0.000000 7 C 3.255921 0.000000 8 H 4.037165 1.103149 0.000000 9 H 2.814954 1.096019 1.786588 0.000000 10 H 2.744454 1.098267 1.773932 1.796646 0.000000 11 O 4.806203 2.381924 2.956982 2.541252 3.214682 12 H 4.336398 2.853241 3.488804 2.268367 3.712782 13 H 2.836221 3.940533 4.159520 4.135613 3.016027 14 O 3.461390 3.135274 4.185065 3.353932 2.891325 15 C 3.349932 3.670833 4.627957 4.025690 3.000411 16 H 3.656557 4.659221 5.650171 4.863347 3.980897 17 H 4.307897 4.068821 4.892566 4.654736 3.386623 18 H 2.613039 3.278703 4.146337 3.624435 2.387384 19 C 5.206594 2.573879 2.914552 3.490350 2.795182 20 H 5.977727 3.010395 2.942990 3.974926 3.362687 21 H 4.892895 2.718450 3.096083 3.716091 2.491206 22 H 5.827674 3.465983 3.927328 4.237632 3.696186 23 O 4.188672 3.418407 4.064523 2.574273 4.177887 24 H 4.313998 3.450696 3.878333 2.507626 4.277550 25 H 2.876500 3.373732 4.304278 2.560214 3.691395 26 O 2.382633 3.638108 4.653935 2.976818 3.664540 27 H 3.153612 4.557980 5.582446 3.896029 4.592678 28 H 2.842246 3.081554 4.183822 2.971126 2.933432 11 12 13 14 15 11 O 0.000000 12 H 1.744085 0.000000 13 H 6.181526 6.287744 0.000000 14 O 3.088194 3.633744 4.981130 0.000000 15 C 4.280718 4.855038 4.294216 1.400518 0.000000 16 H 5.161115 5.540345 4.794867 2.092553 1.107535 17 H 4.576819 5.480541 4.725981 2.037144 1.101779 18 H 4.501493 4.941734 3.190841 2.095299 1.104967 19 C 2.369601 3.972569 5.575986 3.066496 3.636816 20 H 2.877139 4.497824 6.042897 4.155264 4.673341 21 H 3.230178 4.644683 4.880716 2.943476 3.069658 22 H 2.548370 4.219379 6.454093 3.080394 3.791490 23 O 2.714846 0.984523 6.415069 4.077510 5.233456 24 H 3.161812 1.545056 6.343920 4.755720 5.806097 25 H 3.312975 2.150188 5.473106 3.108722 4.049954 26 O 3.850493 3.006478 5.093468 2.734510 3.443099 27 H 4.461249 3.533119 5.913733 3.214958 3.930398 28 H 3.133978 3.176602 4.864780 0.979645 1.944651 16 17 18 19 20 16 H 0.000000 17 H 1.777536 0.000000 18 H 1.787722 1.781745 0.000000 19 C 4.695327 3.373681 3.830167 0.000000 20 H 5.749915 4.347357 4.750687 1.103034 0.000000 21 H 4.143715 2.642083 3.148038 1.097397 1.779836 22 H 4.730337 3.428933 4.270914 1.097024 1.785792 23 O 5.786201 5.997848 5.254481 4.865181 5.425710 24 H 6.416480 6.565137 5.666321 5.222822 5.643072 25 H 4.395432 4.994439 4.051424 4.906554 5.713367 26 O 3.612691 4.475674 3.453152 5.054635 5.964693 27 H 3.869852 4.961337 4.105472 5.764547 6.713329 28 H 2.389281 2.849782 2.325479 3.687410 4.720977 21 22 23 24 25 21 H 0.000000 22 H 1.802824 0.000000 23 O 5.441562 5.131231 0.000000 24 H 5.786890 5.638992 0.963284 0.000000 25 H 5.170860 5.173915 1.724922 2.327794 0.000000 26 O 5.129880 5.299591 2.702865 3.281455 0.986120 27 H 5.869240 5.867784 3.118943 3.789869 1.544065 28 H 3.659325 3.810098 3.413719 4.096867 2.205398 26 27 28 26 O 0.000000 27 H 0.963271 0.000000 28 H 1.755447 2.280700 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9222506 0.6849841 0.5765028 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 621.9053015646 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 621.8868712661 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6398 LenP2D= 16538. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 2.87D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= -0.000834 -0.000684 0.000449 Rot= 1.000000 -0.000209 -0.000232 0.000063 Ang= -0.04 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13343643. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2107. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1244 680. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2107. Iteration 1 A^-1*A deviation from orthogonality is 3.10D-15 for 2099 1528. Error on total polarization charges = 0.00746 SCF Done: E(RwB97XD) = -576.904517456 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6398 LenP2D= 16538. LDataN: DoStor=T MaxTD1= 5 Len= 102 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 29 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=733301585. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 81 vectors produced by pass 0 Test12= 9.41D-15 1.15D-09 XBig12= 9.67D-02 6.22D-02. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.41D-15 1.15D-09 XBig12= 2.48D-02 7.50D-02. 81 vectors produced by pass 2 Test12= 9.41D-15 1.15D-09 XBig12= 4.82D-04 4.10D-03. 81 vectors produced by pass 3 Test12= 9.41D-15 1.15D-09 XBig12= 3.26D-06 2.11D-04. 81 vectors produced by pass 4 Test12= 9.41D-15 1.15D-09 XBig12= 1.66D-08 1.20D-05. 81 vectors produced by pass 5 Test12= 9.41D-15 1.15D-09 XBig12= 7.65D-11 7.18D-07. 54 vectors produced by pass 6 Test12= 9.41D-15 1.15D-09 XBig12= 3.12D-13 4.83D-08. 5 vectors produced by pass 7 Test12= 9.41D-15 1.15D-09 XBig12= 1.16D-15 2.86D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 545 with 87 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6398 LenP2D= 16538. LDataN: DoStor=T MaxTD1= 6 Len= 172 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035592 0.000014037 -0.000013038 2 8 -0.000038746 0.000013837 -0.000031783 3 6 -0.000014893 0.000004696 -0.000044160 4 1 0.000000971 -0.000014696 -0.000063372 5 1 -0.000004687 -0.000006525 -0.000058948 6 1 0.000005564 0.000045867 -0.000058566 7 6 0.000021835 -0.000002655 -0.000027183 8 1 0.000049185 -0.000060627 0.000060667 9 1 -0.000033208 -0.000014278 -0.000069651 10 1 -0.000042861 0.000075804 0.000047985 11 8 0.000016454 0.000004467 0.000025093 12 1 -0.000001128 0.000017091 0.000032091 13 1 -0.000109655 -0.000017695 -0.000012392 14 8 0.000028258 -0.000052538 0.000046428 15 6 0.000012911 0.000012614 0.000093088 16 1 -0.000037176 0.000023135 0.000087023 17 1 0.000074040 0.000014181 0.000084646 18 1 0.000029010 0.000042370 0.000119506 19 6 -0.000117905 -0.000211794 -0.000072377 20 1 0.000321829 0.000104444 0.000121053 21 1 -0.000250273 0.000115712 0.000087447 22 1 0.000020287 -0.000007544 -0.000406526 23 8 0.000000838 0.000017478 0.000031523 24 1 -0.000025576 0.000029709 0.000043222 25 1 0.000026977 -0.000032320 0.000006630 26 8 -0.000006331 -0.000018425 0.000039301 27 1 0.000135318 -0.000049733 -0.000100484 28 1 -0.000025446 -0.000046611 0.000032776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000406526 RMS 0.000084612 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 40 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09975 NET REACTION COORDINATE UP TO THIS POINT = 3.99704 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.721040 -0.747074 -0.778394 2 8 0 2.813117 -0.548752 -0.477747 3 6 0 2.769393 0.859375 -0.487046 4 1 0 3.721340 1.308693 -0.150408 5 1 0 2.532368 1.264762 -1.487111 6 1 0 1.973243 1.177199 0.201251 7 6 0 -0.434431 -0.303386 -1.415776 8 1 0 -0.464092 -0.603786 -2.476734 9 1 0 -0.339992 0.787195 -1.361823 10 1 0 0.447745 -0.777926 -0.965427 11 8 0 -2.632795 0.037738 -0.563990 12 1 0 -2.250965 1.739603 -0.593648 13 1 0 3.451540 -0.840405 -1.135626 14 8 0 -0.625100 -0.561699 1.707767 15 6 0 0.543775 -1.277858 1.994605 16 1 0 0.977834 -1.007225 2.976966 17 1 0 0.294146 -2.350245 2.034578 18 1 0 1.329725 -1.144549 1.229435 19 6 0 -1.909942 -2.219061 -0.536775 20 1 0 -2.266530 -2.676841 -1.474577 21 1 0 -0.967996 -2.708601 -0.259052 22 1 0 -2.668296 -2.377082 0.239694 23 8 0 -1.887517 2.647133 -0.477392 24 1 0 -1.641279 2.932137 -1.363982 25 1 0 -0.606714 2.361347 0.641872 26 8 0 0.057016 2.055068 1.303722 27 1 0 -0.108851 2.593304 2.085138 28 1 0 -0.385701 0.380937 1.590482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.548438 0.000000 3 C 4.778028 1.408836 0.000000 4 H 5.851499 2.093352 1.105176 0.000000 5 H 4.758281 2.094389 1.104830 1.789514 0.000000 6 H 4.279049 2.036009 1.099372 1.787959 1.780690 7 C 1.502823 3.389199 3.532569 4.633615 3.356497 8 H 2.117736 3.839150 4.068799 5.156279 3.667369 9 H 2.145148 3.536727 3.230901 4.270118 2.914485 10 H 2.177053 2.425971 2.880912 3.966694 2.964858 11 O 1.221964 5.478080 5.464855 6.493182 5.388567 12 H 2.549218 5.558320 5.098054 6.004213 4.889174 13 H 5.185741 0.962004 1.942996 2.379510 2.323822 14 O 2.723315 4.074061 4.284768 5.083574 4.849001 15 C 3.619480 3.434244 3.959764 4.624743 4.747817 16 H 4.631881 3.938718 4.323570 4.761384 5.244663 17 H 3.813652 3.987778 4.773584 5.468789 5.520889 18 H 3.673762 2.338780 3.005772 3.693533 3.825017 19 C 1.503599 5.010060 5.601376 6.656250 5.724882 20 H 2.122788 5.596896 6.232219 7.313856 6.210137 21 H 2.164343 4.359999 5.172090 6.175786 5.435834 22 H 2.142598 5.822663 6.369558 7.386784 6.579650 23 O 3.411592 5.684157 4.988285 5.775606 4.739817 24 H 3.726375 5.722206 4.951705 5.732889 4.496068 25 H 3.594601 4.627900 3.863738 4.524140 3.948279 26 O 3.917740 4.189224 3.463166 4.012336 3.813227 27 H 4.685840 4.997879 4.231658 4.617170 4.637028 28 H 2.943995 3.921011 3.807840 4.556229 4.332188 6 7 8 9 10 6 H 0.000000 7 C 3.256348 0.000000 8 H 4.035358 1.103064 0.000000 9 H 2.818930 1.095990 1.786967 0.000000 10 H 2.740584 1.098289 1.773646 1.796459 0.000000 11 O 4.806200 2.382165 2.961995 2.540702 3.211882 12 H 4.334985 2.854731 3.497198 2.269138 3.709340 13 H 2.836077 3.932893 4.145689 4.132308 3.009262 14 O 3.470554 3.140000 4.187808 3.364993 2.888549 15 C 3.359584 3.679291 4.632821 4.038700 3.003488 16 H 3.669760 4.667554 5.655506 4.876648 3.984474 17 H 4.315474 4.077426 4.896629 4.667033 3.390547 18 H 2.619502 3.288912 4.152817 3.637885 2.393683 19 C 5.211371 2.572856 2.909129 3.490418 2.796301 20 H 5.969732 2.998888 2.924150 3.965325 3.351477 21 H 4.895121 2.721720 3.098754 3.719016 2.496155 22 H 5.846220 3.468566 3.921999 4.242464 3.703961 23 O 4.186494 3.420174 4.073326 2.576126 4.174046 24 H 4.312138 3.453661 3.889311 2.508811 4.276382 25 H 2.872722 3.371112 4.305584 2.562009 3.681077 26 O 2.378660 3.633111 4.651118 2.978296 3.650693 27 H 3.144758 4.555570 5.581958 3.898333 4.580496 28 H 2.851073 3.083546 4.185459 2.980476 2.927502 11 12 13 14 15 11 O 0.000000 12 H 1.744424 0.000000 13 H 6.173900 6.282415 0.000000 14 O 3.090476 3.638122 4.978108 0.000000 15 C 4.285766 4.859494 4.294742 1.400510 0.000000 16 H 5.164006 5.542516 4.802131 2.092548 1.107557 17 H 4.584975 5.487441 4.722177 2.037331 1.101783 18 H 4.507299 4.946039 3.191883 2.095199 1.104977 19 C 2.369894 3.973732 5.568196 3.071748 3.648900 20 H 2.886565 4.503471 6.015289 4.158777 4.678695 21 H 3.225976 4.641603 4.877585 2.931748 3.067808 22 H 2.545295 4.220867 6.457963 3.102500 3.821702 23 O 2.715121 0.984491 6.411063 4.082305 5.237127 24 H 3.162378 1.545079 6.342005 4.761843 5.811938 25 H 3.310327 2.148636 5.466273 3.111376 4.049360 26 O 3.846173 3.004381 5.084976 2.734228 3.438408 27 H 4.463080 3.534593 5.902548 3.219156 3.926833 28 H 3.131926 3.177357 4.862897 0.979607 1.943925 16 17 18 19 20 16 H 0.000000 17 H 1.777421 0.000000 18 H 1.787890 1.781680 0.000000 19 C 4.706821 3.389258 3.843113 0.000000 20 H 5.755844 4.356362 4.753172 1.102810 0.000000 21 H 4.141587 2.642378 3.152995 1.097288 1.778960 22 H 4.760612 3.463869 4.299175 1.096803 1.786056 23 O 5.787673 6.003619 5.257448 4.866608 5.429800 24 H 6.420448 6.572643 5.672041 5.224107 5.644803 25 H 4.394397 4.995025 4.048004 4.905889 5.711189 26 O 3.609056 4.471819 3.444250 5.052180 5.958923 27 H 3.865237 4.960206 4.095520 5.768640 6.715771 28 H 2.389259 2.849346 2.323823 3.688973 4.720393 21 22 23 24 25 21 H 0.000000 22 H 1.802685 0.000000 23 O 5.438482 5.134839 0.000000 24 H 5.787236 5.640421 0.963277 0.000000 25 H 5.162030 5.183105 1.724785 2.327999 0.000000 26 O 5.117172 5.310691 2.702613 3.281783 0.986098 27 H 5.860338 5.887373 3.119793 3.789402 1.544243 28 H 3.647614 3.826426 3.415728 4.100482 2.206972 26 27 28 26 O 0.000000 27 H 0.963235 0.000000 28 H 1.755262 2.283834 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9213728 0.6846985 0.5769399 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 621.8225431570 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 621.8041368500 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6400 LenP2D= 16542. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 2.87D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= -0.000849 -0.000681 0.000534 Rot= 1.000000 -0.000193 -0.000217 0.000063 Ang= -0.03 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13280448. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 2104. Iteration 1 A*A^-1 deviation from orthogonality is 1.20D-15 for 1323 648. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 2104. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 1942 721. Error on total polarization charges = 0.00746 SCF Done: E(RwB97XD) = -576.904568951 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6400 LenP2D= 16542. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023864 0.000008589 -0.000012825 2 8 -0.000034033 0.000011580 -0.000015789 3 6 -0.000007301 0.000006665 -0.000044236 4 1 0.000006760 -0.000009961 -0.000069023 5 1 -0.000005677 -0.000013293 -0.000053292 6 1 0.000011829 0.000045999 -0.000050011 7 6 0.000005722 0.000001794 -0.000012160 8 1 0.000037452 -0.000045318 0.000036281 9 1 -0.000028143 -0.000003048 -0.000045518 10 1 -0.000025518 0.000053131 0.000044886 11 8 0.000006449 0.000005206 0.000020323 12 1 -0.000002735 0.000013649 0.000028479 13 1 -0.000087524 -0.000023105 -0.000012420 14 8 0.000009998 -0.000038690 0.000041143 15 6 0.000012486 0.000009002 0.000075432 16 1 -0.000024597 0.000026784 0.000078351 17 1 0.000059206 0.000006008 0.000075378 18 1 0.000026038 0.000033134 0.000096346 19 6 -0.000064624 -0.000109185 -0.000060860 20 1 0.000241562 0.000045588 0.000016654 21 1 -0.000150604 0.000078941 0.000102923 22 1 -0.000052543 -0.000015377 -0.000289061 23 8 -0.000001212 0.000013143 0.000030705 24 1 -0.000020841 0.000024425 0.000036024 25 1 0.000020105 -0.000027265 0.000004318 26 8 0.000005020 -0.000018228 0.000028636 27 1 0.000109990 -0.000043702 -0.000076123 28 1 -0.000023404 -0.000036467 0.000025436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289061 RMS 0.000060937 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 40 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09969 NET REACTION COORDINATE UP TO THIS POINT = 4.09673 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.722341 -0.746493 -0.779505 2 8 0 2.808509 -0.547848 -0.478112 3 6 0 2.768885 0.860420 -0.492289 4 1 0 3.722731 1.308042 -0.158738 5 1 0 2.531588 1.262960 -1.493445 6 1 0 1.974623 1.182790 0.196100 7 6 0 -0.435151 -0.302801 -1.415585 8 1 0 -0.460231 -0.608687 -2.475057 9 1 0 -0.342978 0.788180 -1.366159 10 1 0 0.446397 -0.773400 -0.959749 11 8 0 -2.632993 0.038708 -0.562044 12 1 0 -2.251368 1.741028 -0.590475 13 1 0 3.443081 -0.843813 -1.137816 14 8 0 -0.625526 -0.565617 1.712033 15 6 0 0.545418 -1.276899 2.002716 16 1 0 0.975633 -1.003729 2.986119 17 1 0 0.300215 -2.350322 2.042983 18 1 0 1.332872 -1.141043 1.239508 19 6 0 -1.911646 -2.218971 -0.542056 20 1 0 -2.245544 -2.678333 -1.487737 21 1 0 -0.973170 -2.704227 -0.244785 22 1 0 -2.685549 -2.380315 0.218540 23 8 0 -1.887827 2.648410 -0.473619 24 1 0 -1.643505 2.934847 -1.360278 25 1 0 -0.604947 2.358528 0.642075 26 8 0 0.059306 2.049336 1.302031 27 1 0 -0.098172 2.591912 2.082206 28 1 0 -0.388311 0.377335 1.593138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.545206 0.000000 3 C 4.778679 1.408897 0.000000 4 H 5.852800 2.093354 1.105189 0.000000 5 H 4.758521 2.094424 1.104836 1.789496 0.000000 6 H 4.282696 2.035937 1.099388 1.788149 1.780787 7 C 1.502770 3.385297 3.531488 4.632760 3.355475 8 H 2.118209 3.830947 4.064091 5.151345 3.663005 9 H 2.145233 3.536308 3.233042 4.272951 2.916291 10 H 2.176382 2.421244 2.877818 3.963380 2.963041 11 O 1.221932 5.473668 5.464464 6.493774 5.388804 12 H 2.550169 5.554632 5.097847 6.005308 4.890866 13 H 5.178749 0.962022 1.943105 2.380604 2.322882 14 O 2.728274 4.073039 4.291228 5.090944 4.856557 15 C 3.628335 3.436220 3.966988 4.631320 4.755933 16 H 4.639521 3.945651 4.334758 4.772940 5.255984 17 H 3.824845 3.987025 4.778159 5.472185 5.526405 18 H 3.683260 2.340855 3.011164 3.696557 3.832125 19 C 1.503466 5.007655 5.602901 6.658300 5.724624 20 H 2.123050 5.576895 6.217571 7.299159 6.193126 21 H 2.163309 4.359530 5.174064 6.177150 5.438847 22 H 2.143184 5.833347 6.384238 7.403538 6.589603 23 O 3.412670 5.680815 4.988208 5.777031 4.742441 24 H 3.727704 5.720823 4.952357 5.734691 4.499371 25 H 3.593134 4.620987 3.861845 4.524778 3.949502 26 O 3.914552 4.179999 3.460480 4.012984 3.813824 27 H 4.687458 4.986193 4.224465 4.611881 4.633253 28 H 2.944835 3.919911 3.814481 4.564641 4.340177 6 7 8 9 10 6 H 0.000000 7 C 3.257534 0.000000 8 H 4.033979 1.103030 0.000000 9 H 2.822702 1.095983 1.787356 0.000000 10 H 2.738273 1.098352 1.773489 1.796334 0.000000 11 O 4.807685 2.382366 2.966418 2.540173 3.209413 12 H 4.334666 2.855991 3.504423 2.269704 3.706298 13 H 2.835987 3.925626 4.132716 4.129139 3.002796 14 O 3.480769 3.144409 4.190572 3.374591 2.886279 15 C 3.369949 3.687162 4.637703 4.050077 3.006579 16 H 3.682805 4.675105 5.660583 4.887944 3.987859 17 H 4.324060 4.085927 4.901454 4.678263 3.394769 18 H 2.626926 3.298192 4.158919 3.649640 2.399527 19 C 5.217274 2.571925 2.904499 3.490390 2.797233 20 H 5.962666 2.987621 2.906127 3.956166 3.339774 21 H 4.898241 2.725268 3.102983 3.721765 2.500888 22 H 5.866296 3.471415 3.917418 4.247149 3.712092 23 O 4.185102 3.421580 4.080743 2.577525 4.170576 24 H 4.310785 3.456232 3.898654 2.509897 4.275419 25 H 2.869744 3.368303 4.306021 2.562737 3.671530 26 O 2.375379 3.628012 4.647730 2.978520 3.637764 27 H 3.136797 4.552742 5.580642 3.899307 4.568957 28 H 2.860757 3.084995 4.186600 2.988024 2.922013 11 12 13 14 15 11 O 0.000000 12 H 1.744804 0.000000 13 H 6.166769 6.277558 0.000000 14 O 3.092986 3.642185 4.975197 0.000000 15 C 4.290818 4.863593 4.294992 1.400545 0.000000 16 H 5.167042 5.544298 4.808400 2.092593 1.107605 17 H 4.593185 5.494071 4.718544 2.037571 1.101808 18 H 4.512814 4.949943 3.192647 2.095165 1.105001 19 C 2.370202 3.974839 5.560494 3.077109 3.660673 20 H 2.896435 4.509531 5.987350 4.162518 4.683668 21 H 3.221702 4.638274 4.874620 2.919528 3.065067 22 H 2.542390 4.222380 6.462248 3.125275 3.852267 23 O 2.715444 0.984458 6.407445 4.086618 5.240321 24 H 3.162892 1.545089 6.340435 4.767455 5.817209 25 H 3.308239 2.147367 5.459810 3.113817 4.048582 26 O 3.842639 3.002639 5.076721 2.734059 3.433818 27 H 4.465001 3.536025 5.891792 3.222596 3.922783 28 H 3.130188 3.177861 4.860954 0.979574 1.943218 16 17 18 19 20 16 H 0.000000 17 H 1.777360 0.000000 18 H 1.788051 1.781659 0.000000 19 C 4.718179 3.404704 3.855230 0.000000 20 H 5.761568 4.365142 4.754596 1.103093 0.000000 21 H 4.138631 2.642090 3.156659 1.097535 1.778914 22 H 4.791528 3.499183 4.327341 1.097025 1.787121 23 O 5.788549 6.009004 5.260005 4.867920 5.434205 24 H 6.423662 6.579760 5.677198 5.225249 5.646812 25 H 4.392897 4.995511 4.044634 4.905418 5.709433 26 O 3.605137 4.468114 3.435753 5.050124 5.953654 27 H 3.859890 4.958420 4.085704 5.772351 6.717975 28 H 2.389158 2.848954 2.322282 3.690583 4.719980 21 22 23 24 25 21 H 0.000000 22 H 1.803284 0.000000 23 O 5.435042 5.138436 0.000000 24 H 5.787299 5.641762 0.963278 0.000000 25 H 5.153018 5.192776 1.724699 2.328125 0.000000 26 O 5.104411 5.322593 2.702433 3.282009 0.986089 27 H 5.850607 5.906845 3.120624 3.788978 1.544430 28 H 3.635388 3.843365 3.417281 4.103541 2.208298 26 27 28 26 O 0.000000 27 H 0.963255 0.000000 28 H 1.755190 2.286421 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9205459 0.6843035 0.5772870 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 621.7202909929 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 621.7019075883 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6399 LenP2D= 16540. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 2.87D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= -0.000825 -0.000652 0.000609 Rot= 1.000000 -0.000171 -0.000205 0.000067 Ang= -0.03 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13204812. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2083. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 2079 1812. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2083. Iteration 1 A^-1*A deviation from orthogonality is 1.59D-15 for 1688 768. Error on total polarization charges = 0.00747 SCF Done: E(RwB97XD) = -576.904613303 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6399 LenP2D= 16540. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033813 0.000009977 -0.000015319 2 8 -0.000006413 0.000015534 -0.000023333 3 6 -0.000004324 0.000000873 -0.000038760 4 1 0.000006695 -0.000011110 -0.000073122 5 1 -0.000008341 -0.000020537 -0.000046423 6 1 0.000025303 0.000038153 -0.000050851 7 6 0.000013249 -0.000001540 -0.000011183 8 1 0.000029546 -0.000022167 0.000043120 9 1 -0.000020892 -0.000006893 -0.000026842 10 1 -0.000031787 0.000046704 0.000029756 11 8 0.000007691 -0.000000139 0.000016304 12 1 -0.000003346 0.000010378 0.000025129 13 1 -0.000089493 -0.000015610 0.000009990 14 8 0.000019267 -0.000035040 0.000038653 15 6 0.000004185 0.000010462 0.000065165 16 1 -0.000022195 0.000024523 0.000056475 17 1 0.000047817 0.000013782 0.000068601 18 1 0.000012923 0.000025521 0.000079602 19 6 -0.000110154 -0.000239152 -0.000076413 20 1 0.000274656 0.000109340 0.000197578 21 1 -0.000269141 0.000122589 0.000059382 22 1 0.000086020 0.000004861 -0.000375139 23 8 -0.000000470 0.000010124 0.000024278 24 1 -0.000018778 0.000018279 0.000035192 25 1 0.000021203 -0.000023846 0.000008441 26 8 -0.000007069 0.000013907 0.000056642 27 1 0.000096821 -0.000065238 -0.000097533 28 1 -0.000019160 -0.000033733 0.000020610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000375139 RMS 0.000079729 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 40 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09987 NET REACTION COORDINATE UP TO THIS POINT = 4.19660 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.723794 -0.745993 -0.780862 2 8 0 2.804597 -0.547010 -0.477709 3 6 0 2.768864 0.861336 -0.498075 4 1 0 3.724829 1.307698 -0.168885 5 1 0 2.530332 1.260049 -1.500477 6 1 0 1.977064 1.188771 0.190773 7 6 0 -0.435832 -0.301979 -1.415051 8 1 0 -0.456467 -0.611960 -2.473356 9 1 0 -0.345600 0.789276 -1.368878 10 1 0 0.444922 -0.769386 -0.954352 11 8 0 -2.633499 0.039464 -0.560590 12 1 0 -2.251936 1.742263 -0.587270 13 1 0 3.434787 -0.847800 -1.139439 14 8 0 -0.626169 -0.569332 1.716385 15 6 0 0.546771 -1.275812 2.010820 16 1 0 0.973598 -0.999669 2.994908 17 1 0 0.305795 -2.350166 2.052090 18 1 0 1.335418 -1.137945 1.249190 19 6 0 -1.913383 -2.218964 -0.547519 20 1 0 -2.224495 -2.680064 -1.500087 21 1 0 -0.978966 -2.699777 -0.230639 22 1 0 -2.702131 -2.383452 0.196958 23 8 0 -1.888245 2.649456 -0.469705 24 1 0 -1.645801 2.937381 -1.356397 25 1 0 -0.603222 2.355815 0.642446 26 8 0 0.061618 2.043854 1.300478 27 1 0 -0.088059 2.590088 2.079589 28 1 0 -0.390995 0.373857 1.595656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.542887 0.000000 3 C 4.779900 1.408946 0.000000 4 H 5.854883 2.093356 1.105203 0.000000 5 H 4.758112 2.094454 1.104844 1.789478 0.000000 6 H 4.287625 2.035832 1.099396 1.788346 1.780874 7 C 1.502727 3.382164 3.530471 4.631964 3.353410 8 H 2.118636 3.823789 4.058952 5.145766 3.656757 9 H 2.145281 3.536041 3.234714 4.275177 2.917178 10 H 2.175770 2.417582 2.875438 3.960937 2.960708 11 O 1.221894 5.470256 5.464879 6.495397 5.388725 12 H 2.551045 5.551694 5.098276 6.007131 4.892501 13 H 5.172031 0.962030 1.943180 2.381653 2.321942 14 O 2.733538 4.072431 4.298475 5.099869 4.863983 15 C 3.637260 3.438271 3.974878 4.639579 4.763855 16 H 4.647227 3.951775 4.345946 4.785687 5.266710 17 H 3.836433 3.986886 4.783701 5.477453 5.531993 18 H 3.692359 2.343047 3.017420 3.701539 3.839123 19 C 1.503342 5.005960 5.604831 6.661092 5.723483 20 H 2.123350 5.557602 6.203158 7.284833 6.175181 21 H 2.162125 4.360137 5.176801 6.179754 5.441312 22 H 2.143490 5.843949 6.398711 7.420529 6.598110 23 O 3.413640 5.678048 4.988672 5.779050 4.745184 24 H 3.728883 5.720062 4.953377 5.736699 4.502698 25 H 3.592033 4.614582 3.860728 4.526460 3.951200 26 O 3.911894 4.171146 3.458659 4.014981 3.815003 27 H 4.689056 4.974798 4.218406 4.608501 4.630535 28 H 2.945888 3.919011 3.821786 4.574459 4.348049 6 7 8 9 10 6 H 0.000000 7 C 3.259306 0.000000 8 H 4.032652 1.102961 0.000000 9 H 2.826105 1.095953 1.787631 0.000000 10 H 2.737361 1.098381 1.773318 1.796158 0.000000 11 O 4.810690 2.382525 2.970268 2.539691 3.207174 12 H 4.335452 2.856988 3.510469 2.270069 3.703535 13 H 2.835849 3.918619 4.120293 4.126014 2.996615 14 O 3.492168 3.148587 4.193392 3.382807 2.884457 15 C 3.381195 3.694652 4.642739 4.059960 3.009832 16 H 3.695861 4.681988 5.665449 4.897268 3.991138 17 H 4.333788 4.094649 4.907348 4.688650 3.399547 18 H 2.635444 3.306713 4.164716 3.659820 2.405082 19 C 5.224299 2.571108 2.900675 3.490284 2.797927 20 H 5.956507 2.976883 2.889677 3.947630 3.327808 21 H 4.902703 2.728967 3.108338 3.724276 2.505519 22 H 5.886907 3.473789 3.913025 4.251033 3.719498 23 O 4.184548 3.422595 4.086740 2.578476 4.167377 24 H 4.310048 3.458456 3.906397 2.510983 4.274679 25 H 2.867730 3.365291 4.305513 2.562389 3.662683 26 O 2.373088 3.622774 4.643660 2.977457 3.625672 27 H 3.129864 4.549452 5.578364 3.898869 4.557953 28 H 2.871495 3.085956 4.187240 2.993843 2.916899 11 12 13 14 15 11 O 0.000000 12 H 1.745230 0.000000 13 H 6.160065 6.273129 0.000000 14 O 3.095904 3.646014 4.972387 0.000000 15 C 4.296070 4.867403 4.295110 1.400569 0.000000 16 H 5.170349 5.545653 4.813870 2.092621 1.107640 17 H 4.601726 5.500563 4.715247 2.037799 1.101821 18 H 4.518174 4.953513 3.193288 2.095092 1.105012 19 C 2.370492 3.975867 5.552782 3.082769 3.672464 20 H 2.906161 4.515636 5.959423 4.165996 4.688102 21 H 3.217108 4.634583 4.872058 2.907604 3.062628 22 H 2.539510 4.223650 6.465752 3.147905 3.882309 23 O 2.715828 0.984425 6.404219 4.090529 5.243095 24 H 3.163350 1.545077 6.339325 4.772701 5.822072 25 H 3.306781 2.146370 5.453786 3.116144 4.047672 26 O 3.839897 3.001180 5.068839 2.734003 3.429307 27 H 4.467157 3.537415 5.881468 3.225433 3.918281 28 H 3.128904 3.178176 4.858992 0.979535 1.942466 16 17 18 19 20 16 H 0.000000 17 H 1.777276 0.000000 18 H 1.788173 1.781643 0.000000 19 C 4.729707 3.420516 3.866714 0.000000 20 H 5.766845 4.373689 4.754959 1.103082 0.000000 21 H 4.136064 2.642668 3.159998 1.097601 1.778546 22 H 4.822278 3.534154 4.354341 1.097007 1.787757 23 O 5.788766 6.014108 5.262225 4.869107 5.438615 24 H 6.426155 6.586704 5.681992 5.226258 5.649002 25 H 4.390867 4.995965 4.041388 4.905215 5.707806 26 O 3.600810 4.464522 3.427687 5.048498 5.948519 27 H 3.853736 4.956006 4.076037 5.775853 6.719594 28 H 2.388848 2.848535 2.320794 3.692368 4.719298 21 22 23 24 25 21 H 0.000000 22 H 1.803385 0.000000 23 O 5.431228 5.141694 0.000000 24 H 5.787015 5.642695 0.963277 0.000000 25 H 5.144168 5.202358 1.724642 2.328210 0.000000 26 O 5.092069 5.334520 2.702271 3.282172 0.986072 27 H 5.840680 5.925688 3.121393 3.788558 1.544557 28 H 3.623298 3.860111 3.418454 4.106191 2.209481 26 27 28 26 O 0.000000 27 H 0.963218 0.000000 28 H 1.755243 2.288590 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9197291 0.6837679 0.5775462 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 621.6021618917 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 621.5838021344 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6399 LenP2D= 16535. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 2.87D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= -0.000803 -0.000656 0.000663 Rot= 1.000000 -0.000156 -0.000180 0.000068 Ang= -0.03 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13204812. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2081. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 2079 1816. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2081. Iteration 1 A^-1*A deviation from orthogonality is 1.39D-15 for 2090 1986. Error on total polarization charges = 0.00748 SCF Done: E(RwB97XD) = -576.904652149 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6399 LenP2D= 16535. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028471 0.000008010 -0.000016422 2 8 0.000014343 0.000017369 -0.000028260 3 6 -0.000002587 -0.000002962 -0.000035234 4 1 0.000004623 -0.000012847 -0.000075931 5 1 -0.000010918 -0.000027133 -0.000036802 6 1 0.000032510 0.000031324 -0.000050228 7 6 0.000006841 -0.000002870 0.000000115 8 1 0.000023244 -0.000009179 0.000025844 9 1 -0.000014288 0.000004380 -0.000011409 10 1 -0.000022287 0.000031443 0.000024035 11 8 0.000003250 -0.000000941 0.000011759 12 1 -0.000003836 0.000007868 0.000021595 13 1 -0.000085733 -0.000011491 0.000024907 14 8 0.000021079 -0.000026139 0.000039705 15 6 0.000000117 0.000009355 0.000055325 16 1 -0.000017721 0.000024127 0.000042383 17 1 0.000035252 0.000014512 0.000060639 18 1 0.000007834 0.000018852 0.000061515 19 6 -0.000095787 -0.000241529 -0.000067634 20 1 0.000251134 0.000109014 0.000216218 21 1 -0.000273312 0.000123895 0.000043506 22 1 0.000099159 0.000003955 -0.000352883 23 8 -0.000000944 0.000006909 0.000020285 24 1 -0.000016368 0.000013736 0.000031796 25 1 0.000017822 -0.000018899 0.000009631 26 8 -0.000005717 0.000007135 0.000040108 27 1 0.000075691 -0.000049715 -0.000070303 28 1 -0.000014929 -0.000028178 0.000015742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352883 RMS 0.000076046 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 40 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09955 NET REACTION COORDINATE UP TO THIS POINT = 4.29615 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.725333 -0.745573 -0.782348 2 8 0 2.801546 -0.546416 -0.476686 3 6 0 2.769168 0.861924 -0.504257 4 1 0 3.727344 1.307598 -0.180554 5 1 0 2.528402 1.255992 -1.507974 6 1 0 1.980290 1.194644 0.185415 7 6 0 -0.436428 -0.300981 -1.414168 8 1 0 -0.452997 -0.613424 -2.471749 9 1 0 -0.347676 0.790439 -1.369780 10 1 0 0.443430 -0.766186 -0.949501 11 8 0 -2.634253 0.040038 -0.559620 12 1 0 -2.252651 1.743303 -0.584144 13 1 0 3.427102 -0.852261 -1.140494 14 8 0 -0.626876 -0.572520 1.720979 15 6 0 0.547887 -1.274612 2.018668 16 1 0 0.972088 -0.995313 3.003028 17 1 0 0.310650 -2.349743 2.061536 18 1 0 1.337296 -1.135369 1.258070 19 6 0 -1.915125 -2.219023 -0.552977 20 1 0 -2.202936 -2.682082 -1.511932 21 1 0 -0.985235 -2.695170 -0.216013 22 1 0 -2.718679 -2.386609 0.174853 23 8 0 -1.888791 2.650288 -0.465785 24 1 0 -1.648065 2.939682 -1.352465 25 1 0 -0.601704 2.353391 0.643075 26 8 0 0.063798 2.038926 1.299213 27 1 0 -0.078778 2.588256 2.077436 28 1 0 -0.393473 0.370799 1.598173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.541555 0.000000 3 C 4.781413 1.408981 0.000000 4 H 5.857418 2.093362 1.105220 0.000000 5 H 4.756790 2.094478 1.104856 1.789461 0.000000 6 H 4.293325 2.035713 1.099399 1.788545 1.780943 7 C 1.502709 3.379880 3.529324 4.631018 3.350102 8 H 2.119051 3.817960 4.053396 5.139567 3.648605 9 H 2.145309 3.535873 3.235576 4.276388 2.916789 10 H 2.175292 2.415070 2.873680 3.959287 2.957737 11 O 1.221855 5.467972 5.465850 6.497717 5.388036 12 H 2.551833 5.549709 5.099203 6.009415 4.893813 13 H 5.165968 0.962030 1.943220 2.382567 2.321085 14 O 2.739196 4.072405 4.306090 5.109785 4.870870 15 C 3.645970 3.440355 3.982967 4.649015 4.771123 16 H 4.654838 3.956872 4.356589 4.798962 5.276327 17 H 3.847891 3.987371 4.789824 5.484243 5.537252 18 H 3.700667 2.345266 3.024108 3.708107 3.845561 19 C 1.503226 5.005040 5.606889 6.664324 5.721249 20 H 2.123786 5.538741 6.188473 7.270375 6.155811 21 H 2.160881 4.361743 5.179917 6.183188 5.443022 22 H 2.143822 5.855229 6.413316 7.438058 6.605476 23 O 3.414498 5.676116 4.989620 5.781449 4.747822 24 H 3.729894 5.720044 4.954642 5.738649 4.505760 25 H 3.591371 4.609214 3.860521 4.529095 3.953336 26 O 3.909900 4.163301 3.457870 4.018224 3.816748 27 H 4.690833 4.964471 4.213805 4.607078 4.628982 28 H 2.947374 3.918478 3.829323 4.585041 4.355350 6 7 8 9 10 6 H 0.000000 7 C 3.261301 0.000000 8 H 4.031193 1.102892 0.000000 9 H 2.828681 1.095922 1.787809 0.000000 10 H 2.737668 1.098399 1.773177 1.795986 0.000000 11 O 4.814789 2.382642 2.973403 2.539271 3.205330 12 H 4.337169 2.857745 3.515106 2.270266 3.701334 13 H 2.835687 3.912246 4.109069 4.123103 2.991017 14 O 3.504017 3.152642 4.196530 3.389454 2.883491 15 C 3.392613 3.701513 4.647879 4.067930 3.013211 16 H 3.708278 4.688031 5.670087 4.904298 3.994304 17 H 4.343986 4.103179 4.914126 4.697667 3.404648 18 H 2.644426 3.314084 4.170027 3.667896 2.410117 19 C 5.231883 2.570424 2.897836 3.490119 2.798348 20 H 5.950578 2.966438 2.874522 3.939620 3.315153 21 H 4.907762 2.732930 3.115330 3.726544 2.509993 22 H 5.908113 3.476134 3.909220 4.254549 3.726779 23 O 4.184823 3.423270 4.091114 2.579008 4.164796 24 H 4.309894 3.460313 3.912231 2.512082 4.274364 25 H 2.866852 3.362329 4.304211 2.561042 3.655183 26 O 2.371982 3.617710 4.639202 2.975156 3.615175 27 H 3.124365 4.546086 5.575471 3.897146 4.548332 28 H 2.882595 3.086638 4.187661 2.997823 2.912694 11 12 13 14 15 11 O 0.000000 12 H 1.745661 0.000000 13 H 6.154156 6.269455 0.000000 14 O 3.099342 3.649626 4.970011 0.000000 15 C 4.301382 4.870878 4.295179 1.400578 0.000000 16 H 5.173984 5.546779 4.818333 2.092627 1.107664 17 H 4.610203 5.506647 4.712507 2.038004 1.101828 18 H 4.523138 4.956634 3.193829 2.095007 1.105018 19 C 2.370769 3.976798 5.545503 3.088921 3.683978 20 H 2.915968 4.521868 5.931571 4.169644 4.691816 21 H 3.212272 4.630540 4.870286 2.895859 3.059779 22 H 2.536769 4.224859 6.469543 3.171288 3.912370 23 O 2.716233 0.984390 6.401703 4.094002 5.245450 24 H 3.163717 1.545045 6.338855 4.777493 5.826407 25 H 3.305954 2.145670 5.448724 3.118246 4.046755 26 O 3.838006 3.000060 5.061911 2.733965 3.425127 27 H 4.469668 3.538881 5.872258 3.227689 3.913811 28 H 3.128349 3.178493 4.857259 0.979494 1.941740 16 17 18 19 20 16 H 0.000000 17 H 1.777186 0.000000 18 H 1.788259 1.781647 0.000000 19 C 4.741164 3.436108 3.877169 0.000000 20 H 5.771554 4.381580 4.753786 1.103112 0.000000 21 H 4.133141 2.643080 3.162286 1.097705 1.778307 22 H 4.853456 3.569001 4.380627 1.097051 1.788446 23 O 5.788583 6.018738 5.264077 4.870162 5.443094 24 H 6.428040 6.593177 5.686238 5.227116 5.651331 25 H 4.388623 4.996388 4.038487 4.905362 5.706487 26 O 3.596468 4.461221 3.420473 5.047462 5.943781 27 H 3.847467 4.953357 4.067186 5.779374 6.721017 28 H 2.388438 2.848131 2.319434 3.694597 4.718792 21 22 23 24 25 21 H 0.000000 22 H 1.803556 0.000000 23 O 5.427035 5.144848 0.000000 24 H 5.786399 5.643429 0.963275 0.000000 25 H 5.135474 5.212333 1.724620 2.328259 0.000000 26 O 5.080162 5.347123 2.702144 3.282260 0.986051 27 H 5.830622 5.944593 3.122174 3.788189 1.544669 28 H 3.611318 3.877593 3.419352 4.108457 2.210484 26 27 28 26 O 0.000000 27 H 0.963183 0.000000 28 H 1.755312 2.290380 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9188958 0.6830988 0.5777116 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 621.4623769170 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 621.4440402301 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6398 LenP2D= 16532. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 2.87D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= -0.000748 -0.000619 0.000746 Rot= 1.000000 -0.000129 -0.000157 0.000073 Ang= -0.02 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13267827. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 2093. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 2080 366. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 2095. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2099 2046. Error on total polarization charges = 0.00749 SCF Done: E(RwB97XD) = -576.904686283 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6398 LenP2D= 16532. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024309 0.000006576 -0.000019551 2 8 0.000026150 0.000018823 -0.000029505 3 6 -0.000001655 -0.000004840 -0.000033746 4 1 -0.000000782 -0.000015515 -0.000076786 5 1 -0.000012969 -0.000032585 -0.000025506 6 1 0.000034109 0.000024858 -0.000047342 7 6 -0.000001912 -0.000002571 0.000011486 8 1 0.000016613 -0.000001794 0.000007948 9 1 -0.000008970 0.000014729 0.000002164 10 1 -0.000009975 0.000015141 0.000021751 11 8 -0.000001284 0.000000254 0.000008801 12 1 -0.000003841 0.000006441 0.000018880 13 1 -0.000077345 -0.000010650 0.000031553 14 8 0.000009972 -0.000021239 0.000032175 15 6 0.000000665 0.000007267 0.000047525 16 1 -0.000010756 0.000023918 0.000035193 17 1 0.000023752 0.000011369 0.000050589 18 1 0.000008334 0.000013463 0.000045298 19 6 -0.000096579 -0.000267261 -0.000063309 20 1 0.000242515 0.000120982 0.000259300 21 1 -0.000296907 0.000132149 0.000026495 22 1 0.000143060 0.000013451 -0.000351332 23 8 -0.000001825 0.000004593 0.000017918 24 1 -0.000013658 0.000010731 0.000027646 25 1 0.000013500 -0.000013818 0.000009852 26 8 -0.000000965 -0.000000179 0.000023415 27 1 0.000056970 -0.000033093 -0.000044546 28 1 -0.000011909 -0.000021202 0.000013634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351332 RMS 0.000078836 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 40 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09951 NET REACTION COORDINATE UP TO THIS POINT = 4.39566 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.726800 -0.745142 -0.784092 2 8 0 2.799147 -0.546172 -0.475132 3 6 0 2.769518 0.862076 -0.510828 4 1 0 3.729958 1.307635 -0.193669 5 1 0 2.525555 1.250741 -1.515897 6 1 0 1.983978 1.200229 0.180020 7 6 0 -0.436785 -0.299747 -1.413048 8 1 0 -0.449647 -0.613159 -2.470341 9 1 0 -0.349069 0.791751 -1.369058 10 1 0 0.442057 -0.763740 -0.945211 11 8 0 -2.635146 0.040498 -0.559342 12 1 0 -2.253472 1.744229 -0.581124 13 1 0 3.419863 -0.857249 -1.141051 14 8 0 -0.627792 -0.575425 1.725526 15 6 0 0.548711 -1.273335 2.026299 16 1 0 0.970652 -0.990718 3.010719 17 1 0 0.314921 -2.349156 2.071100 18 1 0 1.338706 -1.133093 1.266468 19 6 0 -1.916635 -2.219035 -0.558380 20 1 0 -2.180973 -2.684380 -1.522939 21 1 0 -0.991737 -2.690264 -0.201093 22 1 0 -2.734527 -2.389464 0.152598 23 8 0 -1.889461 2.650989 -0.461798 24 1 0 -1.650263 2.941906 -1.348393 25 1 0 -0.600400 2.351191 0.644003 26 8 0 0.065809 2.034390 1.298268 27 1 0 -0.070146 2.586456 2.075717 28 1 0 -0.396023 0.367989 1.600680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.540841 0.000000 3 C 4.782750 1.409012 0.000000 4 H 5.859923 2.093378 1.105241 0.000000 5 H 4.754116 2.094503 1.104872 1.789444 0.000000 6 H 4.299285 2.035594 1.099405 1.788750 1.781008 7 C 1.502698 3.378116 3.527636 4.629505 3.345154 8 H 2.119428 3.813137 4.047102 5.132425 3.638258 9 H 2.145313 3.535591 3.235288 4.276229 2.914738 10 H 2.174913 2.413335 2.872114 3.957992 2.953775 11 O 1.221816 5.466517 5.466967 6.500300 5.386327 12 H 2.552557 5.548525 5.100350 6.011836 4.894531 13 H 5.160245 0.962032 1.943246 2.383362 2.320327 14 O 2.744960 4.072795 4.313862 5.120470 4.877018 15 C 3.654481 3.442438 3.991112 4.659398 4.777659 16 H 4.662311 3.961334 4.366928 4.812930 5.285085 17 H 3.859224 3.988161 4.796187 5.492156 5.541905 18 H 3.708453 2.347453 3.030958 3.715809 3.851341 19 C 1.503111 5.004399 5.608524 6.667416 5.717451 20 H 2.124338 5.520093 6.173255 7.255498 6.134871 21 H 2.159561 4.363832 5.182865 6.186894 5.443490 22 H 2.143991 5.866287 6.427065 7.455066 6.610858 23 O 3.415265 5.674951 4.990862 5.783975 4.750178 24 H 3.730767 5.720710 4.955973 5.740297 4.508387 25 H 3.591032 4.604790 3.861016 4.532406 3.955724 26 O 3.908384 4.156367 3.457918 4.022442 3.818898 27 H 4.692819 4.955101 4.210391 4.607200 4.628335 28 H 2.949095 3.918392 3.837087 4.596340 4.362101 6 7 8 9 10 6 H 0.000000 7 C 3.263110 0.000000 8 H 4.029308 1.102842 0.000000 9 H 2.830125 1.095900 1.787935 0.000000 10 H 2.738766 1.098420 1.773086 1.795851 0.000000 11 O 4.819537 2.382723 2.975834 2.538930 3.203884 12 H 4.339500 2.858371 3.518551 2.270420 3.699777 13 H 2.835526 3.906216 4.098744 4.120198 2.985703 14 O 3.516089 3.156443 4.199817 3.394600 2.883206 15 C 3.404006 3.707855 4.653206 4.074192 3.016775 16 H 3.720207 4.693404 5.674665 4.909309 3.997539 17 H 4.354317 4.111500 4.921680 4.705409 3.409962 18 H 2.653514 3.320639 4.175198 3.674181 2.414937 19 C 5.239407 2.569841 2.895943 3.489885 2.798384 20 H 5.944499 2.956475 2.860947 3.932307 3.301956 21 H 4.912847 2.737038 3.123733 3.728484 2.514154 22 H 5.928823 3.478187 3.905860 4.257462 3.733477 23 O 4.185710 3.423739 4.094139 2.579282 4.162937 24 H 4.310127 3.461939 3.916470 2.513305 4.274597 25 H 2.866880 3.359420 4.302236 2.558796 3.648988 26 O 2.371851 3.612760 4.634396 2.971684 3.606147 27 H 3.120051 4.542694 5.572091 3.894257 4.540063 28 H 2.894012 3.087084 4.187928 3.000187 2.909424 11 12 13 14 15 11 O 0.000000 12 H 1.746095 0.000000 13 H 6.148777 6.266413 0.000000 14 O 3.103136 3.652980 4.967917 0.000000 15 C 4.306813 4.874071 4.295200 1.400607 0.000000 16 H 5.177888 5.547635 4.822203 2.092657 1.107696 17 H 4.618720 5.512417 4.710028 2.038198 1.101843 18 H 4.527957 4.959468 3.194284 2.094956 1.105035 19 C 2.371023 3.977617 5.538247 3.094963 3.694976 20 H 2.925706 4.528228 5.903694 4.172839 4.694605 21 H 3.207210 4.626135 4.868848 2.883897 3.056460 22 H 2.534059 4.225776 6.472845 3.194240 3.941593 23 O 2.716656 0.984356 6.399847 4.097066 5.247440 24 H 3.163979 1.544991 6.338986 4.781846 5.830291 25 H 3.305682 2.145224 5.444540 3.120181 4.045786 26 O 3.836858 2.999228 5.055842 2.734002 3.421150 27 H 4.472657 3.540489 5.864031 3.229721 3.909400 28 H 3.128357 3.178745 4.855850 0.979456 1.941036 16 17 18 19 20 16 H 0.000000 17 H 1.777139 0.000000 18 H 1.788337 1.781678 0.000000 19 C 4.752227 3.451224 3.886719 0.000000 20 H 5.775404 4.388505 4.751360 1.103084 0.000000 21 H 4.129790 2.643213 3.163776 1.097792 1.778086 22 H 4.884025 3.602972 4.405724 1.097034 1.789084 23 O 5.787975 6.022984 5.265666 4.871057 5.447675 24 H 6.429354 6.599260 5.690084 5.227848 5.653956 25 H 4.386104 4.996768 4.035818 4.905626 5.705333 26 O 3.592007 4.458117 3.413829 5.046668 5.939194 27 H 3.841050 4.950613 4.058915 5.782796 6.722174 28 H 2.387907 2.847739 2.318239 3.696823 4.718050 21 22 23 24 25 21 H 0.000000 22 H 1.803578 0.000000 23 O 5.422440 5.147600 0.000000 24 H 5.785438 5.643768 0.963276 0.000000 25 H 5.126753 5.222049 1.724632 2.328261 0.000000 26 O 5.068416 5.359564 2.702056 3.282271 0.986032 27 H 5.820392 5.962977 3.122988 3.787828 1.544773 28 H 3.599191 3.894752 3.419979 4.110377 2.211355 26 27 28 26 O 0.000000 27 H 0.963165 0.000000 28 H 1.755458 2.292040 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9180582 0.6823670 0.5778383 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 621.3156037548 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 621.2972882465 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6398 LenP2D= 16532. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 2.87D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= -0.000711 -0.000623 0.000743 Rot= 1.000000 -0.000116 -0.000124 0.000081 Ang= -0.02 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13293075. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 2094. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2094 102. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 2094. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 2097 1487. Error on total polarization charges = 0.00749 SCF Done: E(RwB97XD) = -576.904716540 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6398 LenP2D= 16532. LDataN: DoStor=T MaxTD1= 5 Len= 102 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 29 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=733301578. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 81 vectors produced by pass 0 Test12= 9.41D-15 1.15D-09 XBig12= 9.68D-02 6.52D-02. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.41D-15 1.15D-09 XBig12= 2.50D-02 7.69D-02. 81 vectors produced by pass 2 Test12= 9.41D-15 1.15D-09 XBig12= 4.78D-04 4.21D-03. 81 vectors produced by pass 3 Test12= 9.41D-15 1.15D-09 XBig12= 3.19D-06 2.04D-04. 81 vectors produced by pass 4 Test12= 9.41D-15 1.15D-09 XBig12= 1.63D-08 1.18D-05. 81 vectors produced by pass 5 Test12= 9.41D-15 1.15D-09 XBig12= 7.55D-11 7.42D-07. 54 vectors produced by pass 6 Test12= 9.41D-15 1.15D-09 XBig12= 3.04D-13 5.53D-08. 5 vectors produced by pass 7 Test12= 9.41D-15 1.15D-09 XBig12= 1.12D-15 2.75D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 545 with 87 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6398 LenP2D= 16532. LDataN: DoStor=T MaxTD1= 6 Len= 172 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014856 0.000006147 -0.000021592 2 8 0.000036934 0.000021201 -0.000032386 3 6 -0.000001575 -0.000005556 -0.000032468 4 1 -0.000010007 -0.000020122 -0.000075972 5 1 -0.000014696 -0.000037521 -0.000011430 6 1 0.000035948 0.000018530 -0.000046712 7 6 -0.000006792 -0.000001689 0.000015977 8 1 0.000011705 0.000005689 -0.000002419 9 1 -0.000004146 0.000019348 0.000011030 10 1 -0.000002094 0.000003891 0.000016743 11 8 -0.000006100 0.000002967 0.000005444 12 1 -0.000003175 0.000005886 0.000015690 13 1 -0.000070822 -0.000009065 0.000036979 14 8 0.000011765 -0.000014545 0.000032226 15 6 -0.000001677 0.000007095 0.000039955 16 1 -0.000009198 0.000019650 0.000023939 17 1 0.000015855 0.000012212 0.000040402 18 1 0.000005053 0.000007692 0.000035589 19 6 -0.000072897 -0.000270284 -0.000055035 20 1 0.000226414 0.000122451 0.000275137 21 1 -0.000306691 0.000135094 0.000009321 22 1 0.000152944 0.000010142 -0.000329253 23 8 -0.000002266 0.000002766 0.000015061 24 1 -0.000010887 0.000008594 0.000024747 25 1 0.000010698 -0.000010206 0.000010866 26 8 -0.000001970 0.000001800 0.000019033 27 1 0.000043107 -0.000026462 -0.000032819 28 1 -0.000010575 -0.000015706 0.000011949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329253 RMS 0.000077587 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 40 Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09939 NET REACTION COORDINATE UP TO THIS POINT = 4.49504 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.728255 -0.744765 -0.785657 2 8 0 2.797726 -0.546488 -0.473687 3 6 0 2.769735 0.861558 -0.517046 4 1 0 3.732145 1.307547 -0.206600 5 1 0 2.521918 1.244984 -1.523159 6 1 0 1.987558 1.204406 0.175262 7 6 0 -0.437118 -0.298560 -1.411760 8 1 0 -0.447598 -0.610735 -2.469433 9 1 0 -0.349504 0.792889 -1.366231 10 1 0 0.440773 -0.763020 -0.942529 11 8 0 -2.636205 0.040876 -0.559503 12 1 0 -2.254253 1.745028 -0.578475 13 1 0 3.414003 -0.862110 -1.141536 14 8 0 -0.628477 -0.577138 1.729987 15 6 0 0.549306 -1.272157 2.032451 16 1 0 0.970180 -0.987097 3.016634 17 1 0 0.317838 -2.348421 2.078927 18 1 0 1.339374 -1.131478 1.272754 19 6 0 -1.917850 -2.219004 -0.562818 20 1 0 -2.156189 -2.687550 -1.532250 21 1 0 -0.999118 -2.684369 -0.183011 22 1 0 -2.750801 -2.392263 0.129411 23 8 0 -1.890082 2.651561 -0.458218 24 1 0 -1.651943 2.943743 -1.344681 25 1 0 -0.599445 2.349780 0.645237 26 8 0 0.067499 2.031300 1.297901 27 1 0 -0.063451 2.585239 2.074846 28 1 0 -0.397769 0.366240 1.603185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.541050 0.000000 3 C 4.783758 1.408992 0.000000 4 H 5.862018 2.093304 1.105222 0.000000 5 H 4.750472 2.094477 1.104849 1.789383 0.000000 6 H 4.304637 2.035470 1.099380 1.788866 1.780960 7 C 1.502710 3.377227 3.525662 4.627607 3.339287 8 H 2.119705 3.810415 4.041126 5.125473 3.627280 9 H 2.145321 3.534915 3.233494 4.274281 2.911027 10 H 2.174770 2.412867 2.871298 3.957521 2.949640 11 O 1.221782 5.466257 5.468044 6.502682 5.383748 12 H 2.553169 5.548380 5.101446 6.013871 4.894311 13 H 5.155893 0.961996 1.943219 2.383848 2.319762 14 O 2.750649 4.073817 4.320515 5.130052 4.881401 15 C 3.661579 3.444229 3.997872 4.668907 4.782213 16 H 4.668799 3.964391 4.375251 4.825254 5.291483 17 H 3.868339 3.989066 4.801546 5.499748 5.544867 18 H 3.714424 2.349268 3.036694 3.723263 3.855271 19 C 1.502991 5.004189 5.609404 6.669775 5.712530 20 H 2.124839 5.499634 6.155610 7.238137 6.111431 21 H 2.157981 4.367041 5.185502 6.190380 5.443667 22 H 2.144108 5.878500 6.440619 7.471953 6.615294 23 O 3.415910 5.674795 4.992141 5.786115 4.751663 24 H 3.731411 5.721879 4.956987 5.741148 4.509851 25 H 3.591362 4.602296 3.862264 4.535918 3.957957 26 O 3.908002 4.151825 3.458961 4.027031 3.821105 27 H 4.694995 4.948643 4.209029 4.609127 4.628829 28 H 2.951455 3.918885 3.843671 4.606254 4.367012 6 7 8 9 10 6 H 0.000000 7 C 3.264445 0.000000 8 H 4.027299 1.102831 0.000000 9 H 2.829736 1.095906 1.787970 0.000000 10 H 2.740942 1.098450 1.773085 1.795805 0.000000 11 O 4.824196 2.382759 2.976983 2.538766 3.203241 12 H 4.342044 2.858776 3.519850 2.270506 3.699460 13 H 2.835346 3.901505 4.091267 4.117462 2.981530 14 O 3.526289 3.159872 4.203448 3.397259 2.884474 15 C 3.413369 3.712615 4.658139 4.077170 3.020183 16 H 3.729764 4.697365 5.678792 4.911153 4.000681 17 H 4.362853 4.117861 4.928796 4.709808 3.414353 18 H 2.661012 3.325100 4.179523 3.676920 2.418827 19 C 5.245637 2.569313 2.895401 3.489510 2.797708 20 H 5.935786 2.945673 2.847938 3.924937 3.285696 21 H 4.916418 2.741851 3.135579 3.730058 2.518280 22 H 5.948964 3.480219 3.902893 4.260090 3.740271 23 O 4.187081 3.423969 4.094914 2.579250 4.162548 24 H 4.310625 3.463067 3.917886 2.514555 4.275662 25 H 2.867986 3.357274 4.299869 2.555853 3.645899 26 O 2.372910 3.609037 4.630171 2.967348 3.600984 27 H 3.117974 4.540082 5.568868 3.890419 4.535376 28 H 2.903666 3.087620 4.188458 3.000299 2.908443 11 12 13 14 15 11 O 0.000000 12 H 1.746534 0.000000 13 H 6.144848 6.264450 0.000000 14 O 3.107197 3.655762 4.966739 0.000000 15 C 4.311584 4.876503 4.295209 1.400611 0.000000 16 H 5.181842 5.548538 4.824756 2.092661 1.107705 17 H 4.625627 5.516680 4.708157 2.038312 1.101854 18 H 4.531755 4.961400 3.194596 2.094945 1.105051 19 C 2.371308 3.978311 5.532154 3.100832 3.703890 20 H 2.936147 4.535091 5.874685 4.174916 4.693626 21 H 3.201368 4.620748 4.869809 2.870079 3.049628 22 H 2.531383 4.226682 6.477768 3.218816 3.970756 23 O 2.717100 0.984319 6.398916 4.099315 5.248772 24 H 3.164160 1.544916 6.339526 4.785151 5.833038 25 H 3.306179 2.145130 5.442110 3.121598 4.045049 26 O 3.836893 2.998878 5.051907 2.734050 3.418264 27 H 4.475783 3.541987 5.858500 3.230915 3.905992 28 H 3.129484 3.179186 4.855095 0.979422 1.940506 16 17 18 19 20 16 H 0.000000 17 H 1.777089 0.000000 18 H 1.788370 1.781685 0.000000 19 C 4.761385 3.463216 3.893783 0.000000 20 H 5.775644 4.390491 4.744298 1.102786 0.000000 21 H 4.122692 2.638863 3.162162 1.097673 1.777433 22 H 4.914900 3.635805 4.430163 1.096817 1.789378 23 O 5.787532 6.025930 5.266596 4.871767 5.452565 24 H 6.430249 6.603645 5.692659 5.228381 5.656934 25 H 4.384289 4.996996 4.033851 4.906258 5.704348 26 O 3.588815 4.455853 3.409026 5.046679 5.934819 27 H 3.836267 4.948374 4.052808 5.785915 6.722573 28 H 2.387602 2.847421 2.317328 3.699419 4.716844 21 22 23 24 25 21 H 0.000000 22 H 1.803143 0.000000 23 O 5.416798 5.150369 0.000000 24 H 5.783710 5.643881 0.963274 0.000000 25 H 5.117459 5.232722 1.724653 2.328158 0.000000 26 O 5.056511 5.373647 2.702000 3.282115 0.986010 27 H 5.808800 5.981813 3.123682 3.787479 1.544834 28 H 3.585851 3.913835 3.420391 4.111738 2.211961 26 27 28 26 O 0.000000 27 H 0.963141 0.000000 28 H 1.755590 2.293075 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9172477 0.6816511 0.5778899 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 621.1729417247 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 621.1546420491 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6398 LenP2D= 16530. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 2.88D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= -0.000599 -0.000451 0.000718 Rot= 1.000000 -0.000070 -0.000112 0.000094 Ang= -0.02 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13230000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 2097. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2080 1813. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 2097. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 985 327. Error on total polarization charges = 0.00750 SCF Done: E(RwB97XD) = -576.904744310 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6398 LenP2D= 16530. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010924 0.000006319 -0.000014566 2 8 0.000011398 0.000006428 -0.000008109 3 6 -0.000000075 -0.000003949 -0.000030678 4 1 -0.000000700 -0.000009242 -0.000067900 5 1 -0.000018397 -0.000033723 -0.000022723 6 1 0.000024958 0.000017336 -0.000032144 7 6 0.000000099 0.000005634 0.000007043 8 1 0.000009406 0.000016222 0.000006381 9 1 -0.000000323 0.000004826 0.000018245 10 1 -0.000005480 0.000001893 0.000010230 11 8 -0.000004486 0.000000237 -0.000000071 12 1 -0.000003337 0.000004033 0.000012719 13 1 -0.000042257 -0.000017534 0.000013544 14 8 0.000003493 -0.000000023 0.000030095 15 6 0.000002077 0.000006038 0.000031627 16 1 -0.000003512 0.000017041 0.000025767 17 1 0.000012963 0.000006771 0.000036798 18 1 0.000001439 0.000006275 0.000030168 19 6 -0.000034425 -0.000153426 -0.000039624 20 1 0.000171623 0.000059561 0.000141629 21 1 -0.000193377 0.000084445 0.000028501 22 1 0.000056927 -0.000001251 -0.000229105 23 8 -0.000002776 0.000002321 0.000016160 24 1 -0.000007805 0.000008389 0.000019757 25 1 0.000005910 -0.000006567 0.000008669 26 8 0.000003632 -0.000004551 0.000010028 27 1 0.000032788 -0.000014018 -0.000015407 28 1 -0.000008839 -0.000009483 0.000012967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229105 RMS 0.000049094 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 40 Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09937 NET REACTION COORDINATE UP TO THIS POINT = 4.59441 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.729529 -0.744573 -0.787410 2 8 0 2.796585 -0.547202 -0.472019 3 6 0 2.769729 0.860627 -0.523430 4 1 0 3.734094 1.307480 -0.220263 5 1 0 2.517448 1.238441 -1.530586 6 1 0 1.991124 1.208116 0.170605 7 6 0 -0.437098 -0.297329 -1.410139 8 1 0 -0.445524 -0.606828 -2.468601 9 1 0 -0.349162 0.793962 -1.361729 10 1 0 0.439724 -0.763198 -0.940271 11 8 0 -2.637234 0.040969 -0.560131 12 1 0 -2.254985 1.745629 -0.575936 13 1 0 3.408416 -0.867314 -1.141847 14 8 0 -0.629194 -0.578040 1.734945 15 6 0 0.549700 -1.270684 2.038608 16 1 0 0.970017 -0.983458 3.022423 17 1 0 0.320133 -2.347304 2.086754 18 1 0 1.339618 -1.129844 1.278768 19 6 0 -1.918913 -2.219204 -0.567680 20 1 0 -2.131496 -2.690778 -1.541918 21 1 0 -1.006445 -2.678970 -0.165703 22 1 0 -2.766805 -2.395388 0.105830 23 8 0 -1.890733 2.651946 -0.454613 24 1 0 -1.653411 2.945422 -1.340873 25 1 0 -0.598622 2.348757 0.646785 26 8 0 0.069194 2.028999 1.297909 27 1 0 -0.057370 2.584550 2.074431 28 1 0 -0.399263 0.365217 1.606093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.541381 0.000000 3 C 4.784316 1.409024 0.000000 4 H 5.863766 2.093359 1.105254 0.000000 5 H 4.745679 2.094517 1.104876 1.789397 0.000000 6 H 4.309762 2.035406 1.099391 1.789021 1.781008 7 C 1.502730 3.376272 3.522904 4.624939 3.332032 8 H 2.119916 3.808040 4.034225 5.117500 3.614429 9 H 2.145308 3.533557 3.230274 4.270787 2.905775 10 H 2.174712 2.412615 2.870451 3.957145 2.944821 11 O 1.221745 5.466270 5.468861 6.504874 5.380193 12 H 2.553807 5.548534 5.102326 6.015608 4.893333 13 H 5.151618 0.962018 1.943230 2.384348 2.319299 14 O 2.756945 4.075243 4.326973 5.139679 4.885146 15 C 3.668522 3.446036 4.004379 4.678652 4.786113 16 H 4.675408 3.967089 4.383228 4.837719 5.297288 17 H 3.876942 3.990050 4.806704 5.507713 5.547153 18 H 3.719838 2.351059 3.042222 3.731107 3.858565 19 C 1.502892 5.004065 5.609874 6.671933 5.706470 20 H 2.125693 5.479560 6.137736 7.220663 6.087000 21 H 2.156679 4.370504 5.188084 6.194148 5.443054 22 H 2.144529 5.890756 6.453744 7.488608 6.618602 23 O 3.416589 5.675016 4.993342 5.788021 4.752660 24 H 3.732047 5.723268 4.957696 5.741414 4.510637 25 H 3.592291 4.600624 3.863900 4.539654 3.960258 26 O 3.908537 4.148267 3.460529 4.031988 3.823521 27 H 4.697798 4.943414 4.208715 4.612128 4.630102 28 H 2.954674 3.919758 3.850040 4.616066 4.371324 6 7 8 9 10 6 H 0.000000 7 C 3.265177 0.000000 8 H 4.024511 1.102816 0.000000 9 H 2.827810 1.095897 1.787922 0.000000 10 H 2.743532 1.098466 1.773107 1.795749 0.000000 11 O 4.828862 2.382763 2.977498 2.538668 3.202946 12 H 4.344615 2.859070 3.519997 2.270529 3.699785 13 H 2.835253 3.896773 4.084236 4.114313 2.977349 14 O 3.536039 3.163424 4.207655 3.398558 2.886806 15 C 3.422219 3.716860 4.663272 4.078358 3.023798 16 H 3.738786 4.700888 5.683040 4.911236 4.004082 17 H 4.370909 4.123598 4.936268 4.712487 3.418563 18 H 2.668060 3.328667 4.183665 3.677667 2.422473 19 C 5.251664 2.568875 2.895536 3.489098 2.796774 20 H 5.927065 2.935464 2.836210 3.918239 3.269359 21 H 4.920159 2.746815 3.148292 3.731455 2.522210 22 H 5.968862 3.482463 3.900639 4.262708 3.747025 23 O 4.188598 3.424077 4.094434 2.579032 4.162944 24 H 4.311082 3.464051 3.917811 2.516006 4.277331 25 H 2.869598 3.355413 4.297040 2.552205 3.644335 26 O 2.374547 3.605781 4.625918 2.962096 3.597653 27 H 3.116961 4.537802 5.565492 3.885684 4.532433 28 H 2.912911 3.088374 4.189289 2.999050 2.908812 11 12 13 14 15 11 O 0.000000 12 H 1.747063 0.000000 13 H 6.141112 6.262734 0.000000 14 O 3.111715 3.658251 4.966075 0.000000 15 C 4.316298 4.878549 4.295376 1.400628 0.000000 16 H 5.186174 5.549481 4.827051 2.092711 1.107726 17 H 4.632048 5.520258 4.706562 2.038452 1.101875 18 H 4.535164 4.962806 3.195031 2.094948 1.105062 19 C 2.371587 3.979059 5.526094 3.107873 3.713015 20 H 2.946544 4.542034 5.845998 4.178325 4.693148 21 H 3.195797 4.615650 4.870929 2.858092 3.043656 22 H 2.529056 4.227858 6.482673 3.244402 3.999974 23 O 2.717646 0.984281 6.398317 4.101030 5.249656 24 H 3.164382 1.544837 6.340241 4.787949 5.835250 25 H 3.307336 2.145308 5.440467 3.122685 4.044276 26 O 3.837881 2.998901 5.048905 2.734117 3.415762 27 H 4.479556 3.543691 5.854185 3.231750 3.902903 28 H 3.131482 3.179700 4.854763 0.979390 1.940044 16 17 18 19 20 16 H 0.000000 17 H 1.777048 0.000000 18 H 1.788398 1.781684 0.000000 19 C 4.770936 3.475019 3.900526 0.000000 20 H 5.776463 4.392689 4.737237 1.103047 0.000000 21 H 4.116468 2.635028 3.160744 1.097984 1.777595 22 H 4.946099 3.668181 4.454222 1.097076 1.790516 23 O 5.787040 6.028181 5.267041 4.872544 5.457554 24 H 6.430927 6.607302 5.694606 5.228927 5.660012 25 H 4.382686 4.997060 4.031978 4.907582 5.704124 26 O 3.586129 4.453905 3.404796 5.047794 5.931606 27 H 3.832088 4.946296 4.047392 5.789831 6.723768 28 H 2.387434 2.847162 2.316475 3.703223 4.716959 21 22 23 24 25 21 H 0.000000 22 H 1.803612 0.000000 23 O 5.411479 5.153365 0.000000 24 H 5.782160 5.644186 0.963279 0.000000 25 H 5.109256 5.244097 1.724689 2.327955 0.000000 26 O 5.046200 5.388798 2.701983 3.281825 0.985996 27 H 5.798585 6.001350 3.124392 3.787067 1.544903 28 H 3.574214 3.934079 3.420544 4.112779 2.212339 26 27 28 26 O 0.000000 27 H 0.963141 0.000000 28 H 1.755733 2.293833 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9163090 0.6808958 0.5779303 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 621.0069621552 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 620.9886768137 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6396 LenP2D= 16531. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 2.88D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= -0.000529 -0.000401 0.000801 Rot= 1.000000 -0.000044 -0.000082 0.000097 Ang= -0.02 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13204812. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 2082. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 2092 1464. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 2082. Iteration 1 A^-1*A deviation from orthogonality is 1.57D-15 for 509 335. Error on total polarization charges = 0.00750 SCF Done: E(RwB97XD) = -576.904768710 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6396 LenP2D= 16531. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013169 0.000009943 -0.000021602 2 8 0.000030522 0.000016836 -0.000024849 3 6 0.000000337 -0.000004408 -0.000029355 4 1 -0.000017923 -0.000020231 -0.000068828 5 1 -0.000017705 -0.000039307 -0.000002459 6 1 0.000030522 0.000011215 -0.000038395 7 6 0.000001088 0.000005521 0.000006417 8 1 0.000008847 0.000021574 0.000010424 9 1 0.000002378 0.000000706 0.000024581 10 1 -0.000003799 -0.000002146 0.000006763 11 8 -0.000004093 -0.000001855 0.000000399 12 1 -0.000002201 0.000003434 0.000011831 13 1 -0.000051912 -0.000010235 0.000029662 14 8 0.000008035 0.000006746 0.000030354 15 6 0.000001191 0.000006511 0.000030014 16 1 -0.000002914 0.000015439 0.000021252 17 1 0.000009282 0.000009186 0.000032914 18 1 -0.000000811 0.000005851 0.000026030 19 6 -0.000064296 -0.000302146 -0.000058907 20 1 0.000193328 0.000138784 0.000333174 21 1 -0.000338916 0.000128466 -0.000049341 22 1 0.000213078 0.000016710 -0.000324157 23 8 -0.000002341 0.000000628 0.000013387 24 1 -0.000006455 0.000006043 0.000019497 25 1 0.000005836 -0.000004168 0.000010601 26 8 0.000001167 0.000003377 0.000015859 27 1 0.000027839 -0.000015017 -0.000018825 28 1 -0.000006917 -0.000007457 0.000013560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000338916 RMS 0.000082882 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 40 Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09971 NET REACTION COORDINATE UP TO THIS POINT = 4.69412 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.730548 -0.744599 -0.789679 2 8 0 2.795747 -0.548206 -0.469756 3 6 0 2.769489 0.859294 -0.530296 4 1 0 3.735871 1.307501 -0.235569 5 1 0 2.511759 1.230633 -1.538510 6 1 0 1.994938 1.211734 0.165780 7 6 0 -0.436503 -0.295938 -1.408032 8 1 0 -0.442718 -0.601375 -2.467685 9 1 0 -0.347926 0.795098 -1.355349 10 1 0 0.438974 -0.764118 -0.937919 11 8 0 -2.638174 0.040672 -0.561363 12 1 0 -2.255693 1.745903 -0.573270 13 1 0 3.402691 -0.873135 -1.141724 14 8 0 -0.629982 -0.578314 1.740552 15 6 0 0.549911 -1.268741 2.045446 16 1 0 0.969809 -0.979253 3.028805 17 1 0 0.322045 -2.345653 2.095448 18 1 0 1.339643 -1.128014 1.285380 19 6 0 -1.919927 -2.219731 -0.573822 20 1 0 -2.108823 -2.693254 -1.551756 21 1 0 -1.014213 -2.674903 -0.152032 22 1 0 -2.780891 -2.398974 0.081886 23 8 0 -1.891523 2.652046 -0.450720 24 1 0 -1.654865 2.946902 -1.336705 25 1 0 -0.597928 2.348027 0.648749 26 8 0 0.070940 2.027274 1.298280 27 1 0 -0.051416 2.584367 2.074361 28 1 0 -0.400687 0.364757 1.609498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.541835 0.000000 3 C 4.784358 1.409046 0.000000 4 H 5.865141 2.093401 1.105282 0.000000 5 H 4.739141 2.094553 1.104904 1.789417 0.000000 6 H 4.315019 2.035335 1.099393 1.789161 1.781029 7 C 1.502734 3.375120 3.519000 4.621081 3.322603 8 H 2.120076 3.805548 4.025580 5.107519 3.598410 9 H 2.145295 3.531489 3.225385 4.265426 2.898454 10 H 2.174668 2.412503 2.869306 3.956567 2.938737 11 O 1.221706 5.466504 5.469362 6.506877 5.375187 12 H 2.554449 5.548937 5.102977 6.017066 4.891400 13 H 5.146902 0.962030 1.943218 2.384806 2.318844 14 O 2.764230 4.077007 4.333574 5.149953 4.888258 15 C 3.676024 3.448070 4.011172 4.689391 4.789620 16 H 4.682713 3.969858 4.391617 4.851441 5.302977 17 H 3.885932 3.991276 4.812089 5.516646 5.548903 18 H 3.725446 2.353065 3.048037 3.739910 3.861531 19 C 1.502822 5.004239 5.610072 6.674117 5.698726 20 H 2.126290 5.461387 6.120612 7.204084 6.061917 21 H 2.155413 4.374880 5.191342 6.199179 5.441324 22 H 2.144715 5.901571 6.465121 7.503794 6.619054 23 O 3.417309 5.675603 4.994529 5.789788 4.753166 24 H 3.732579 5.724974 4.958156 5.741095 4.510771 25 H 3.593917 4.599592 3.866002 4.543844 3.962678 26 O 3.910014 4.145313 3.462663 4.037634 3.826174 27 H 4.701513 4.938814 4.209230 4.616243 4.631986 28 H 2.958927 3.920968 3.856592 4.626462 4.375162 6 7 8 9 10 6 H 0.000000 7 C 3.265251 0.000000 8 H 4.020531 1.102812 0.000000 9 H 2.824258 1.095893 1.787851 0.000000 10 H 2.746482 1.098480 1.773146 1.795720 0.000000 11 O 4.833824 2.382754 2.977636 2.538663 3.202862 12 H 4.347344 2.859265 3.519290 2.270519 3.700595 13 H 2.835139 3.891463 4.076665 4.110446 2.972716 14 O 3.546038 3.167137 4.212465 3.398591 2.889879 15 C 3.431327 3.721004 4.668944 4.078106 3.027775 16 H 3.748096 4.704269 5.687655 4.909740 4.007863 17 H 4.379177 4.129298 4.944648 4.713935 3.422900 18 H 2.675320 3.331893 4.188036 3.676914 2.426249 19 C 5.258150 2.568547 2.896194 3.488720 2.795674 20 H 5.919435 2.926505 2.826798 3.912535 3.254171 21 H 4.925641 2.751501 3.160438 3.732669 2.525960 22 H 5.987721 3.484074 3.898555 4.264629 3.752372 23 O 4.190364 3.424053 4.092912 2.578624 4.163983 24 H 4.311535 3.464896 3.916464 2.517677 4.279586 25 H 2.871825 3.353649 4.293626 2.547646 3.643917 26 O 2.376854 3.602629 4.621269 2.955580 3.595539 27 H 3.116788 4.535583 5.561677 3.879731 4.530636 28 H 2.922450 3.089222 4.190298 2.996381 2.910107 11 12 13 14 15 11 O 0.000000 12 H 1.747640 0.000000 13 H 6.137094 6.260976 0.000000 14 O 3.116857 3.660423 4.965570 0.000000 15 C 4.321332 4.880284 4.295686 1.400642 0.000000 16 H 5.191059 5.550251 4.829440 2.092768 1.107750 17 H 4.638544 5.523371 4.705101 2.038576 1.101891 18 H 4.538647 4.963912 3.195617 2.094940 1.105071 19 C 2.371805 3.979823 5.519611 3.116816 3.723581 20 H 2.955579 4.548090 5.818741 4.183209 4.694461 21 H 3.190478 4.611100 4.871848 2.850473 3.041823 22 H 2.527056 4.229074 6.485530 3.269922 4.028305 23 O 2.718272 0.984243 6.397897 4.102242 5.250145 24 H 3.164525 1.544741 6.341102 4.790307 5.837091 25 H 3.309209 2.145710 5.439360 3.123545 4.043428 26 O 3.839812 2.999182 5.046440 2.734225 3.413413 27 H 4.484277 3.545675 5.850502 3.232447 3.899855 28 H 3.134329 3.180109 4.854615 0.979353 1.939588 16 17 18 19 20 16 H 0.000000 17 H 1.777020 0.000000 18 H 1.788417 1.781674 0.000000 19 C 4.782079 3.488166 3.908104 0.000000 20 H 5.779040 4.396822 4.731937 1.102842 0.000000 21 H 4.114522 2.635367 3.162223 1.097910 1.777002 22 H 4.976714 3.699390 4.476889 1.096969 1.790828 23 O 5.786246 6.029913 5.267193 4.873415 5.461843 24 H 6.431274 6.610521 5.696257 5.229373 5.662480 25 H 4.381011 4.996991 4.030178 4.909865 5.704344 26 O 3.583558 4.452081 3.400826 5.050284 5.929372 27 H 3.827957 4.944190 4.042191 5.795133 6.725692 28 H 2.387269 2.846895 2.315635 3.708713 4.718335 21 22 23 24 25 21 H 0.000000 22 H 1.803332 0.000000 23 O 5.406965 5.156302 0.000000 24 H 5.780880 5.644353 0.963284 0.000000 25 H 5.103369 5.255539 1.724717 2.327616 0.000000 26 O 5.038991 5.404093 2.701962 3.281351 0.985980 27 H 5.791694 6.021103 3.125157 3.786535 1.544959 28 H 3.566361 3.954387 3.420349 4.113460 2.212534 26 27 28 26 O 0.000000 27 H 0.963133 0.000000 28 H 1.755920 2.294506 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9151973 0.6800455 0.5779682 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 620.8188989178 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 620.8006298122 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6396 LenP2D= 16531. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 2.88D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= -0.000433 -0.000397 0.000919 Rot= 1.000000 -0.000037 -0.000035 0.000092 Ang= -0.01 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13179648. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 2088. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 1239 677. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 2088. Iteration 1 A^-1*A deviation from orthogonality is 1.31D-15 for 1872 1599. Error on total polarization charges = 0.00750 SCF Done: E(RwB97XD) = -576.904791021 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6396 LenP2D= 16531. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012658 0.000009275 -0.000018266 2 8 0.000043549 0.000026691 -0.000035120 3 6 0.000002625 -0.000003613 -0.000030465 4 1 -0.000033211 -0.000029277 -0.000068988 5 1 -0.000016249 -0.000044273 0.000017792 6 1 0.000031657 0.000006348 -0.000040090 7 6 0.000001041 0.000004990 0.000001192 8 1 0.000009135 0.000024835 0.000018352 9 1 0.000003183 -0.000006717 0.000028782 10 1 -0.000003668 -0.000002970 0.000004753 11 8 -0.000002876 -0.000001265 -0.000000497 12 1 -0.000001124 0.000002244 0.000011025 13 1 -0.000055914 -0.000006202 0.000038859 14 8 0.000005898 0.000002244 0.000017867 15 6 0.000000433 0.000004734 0.000025017 16 1 -0.000002453 0.000014001 0.000017327 17 1 0.000004814 0.000009734 0.000027245 18 1 -0.000000756 0.000006500 0.000020924 19 6 -0.000065940 -0.000228582 -0.000049614 20 1 0.000156706 0.000108510 0.000250321 21 1 -0.000252542 0.000096741 -0.000024849 22 1 0.000171147 0.000015995 -0.000264058 23 8 -0.000002114 -0.000000717 0.000012004 24 1 -0.000005354 0.000003883 0.000018524 25 1 0.000004985 -0.000001568 0.000011156 26 8 0.000001730 0.000004294 0.000014224 27 1 0.000022778 -0.000011003 -0.000014857 28 1 -0.000004822 -0.000004833 0.000011437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264058 RMS 0.000065462 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 40 Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09912 NET REACTION COORDINATE UP TO THIS POINT = 4.79325 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.731419 -0.744566 -0.791907 2 8 0 2.795356 -0.549576 -0.467343 3 6 0 2.768917 0.857489 -0.537060 4 1 0 3.737171 1.307463 -0.251271 5 1 0 2.505040 1.222184 -1.546120 6 1 0 1.998601 1.214564 0.161328 7 6 0 -0.435630 -0.294444 -1.405550 8 1 0 -0.439926 -0.594740 -2.466677 9 1 0 -0.346010 0.796237 -1.347558 10 1 0 0.438386 -0.765712 -0.935788 11 8 0 -2.639097 0.040386 -0.562892 12 1 0 -2.256303 1.746064 -0.570539 13 1 0 3.397333 -0.879068 -1.141544 14 8 0 -0.630718 -0.578258 1.745249 15 6 0 0.549935 -1.266762 2.051611 16 1 0 0.969250 -0.975152 3.034613 17 1 0 0.323463 -2.343898 2.103359 18 1 0 1.339676 -1.126291 1.291496 19 6 0 -1.920765 -2.220182 -0.579883 20 1 0 -2.085802 -2.695699 -1.561163 21 1 0 -1.022110 -2.670687 -0.138103 22 1 0 -2.794584 -2.402402 0.057813 23 8 0 -1.892279 2.652062 -0.446735 24 1 0 -1.656088 2.948216 -1.332415 25 1 0 -0.597295 2.347679 0.650995 26 8 0 0.072691 2.026075 1.298930 27 1 0 -0.045891 2.584371 2.074715 28 1 0 -0.401903 0.364647 1.612439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.542583 0.000000 3 C 4.783781 1.409040 0.000000 4 H 5.865884 2.093394 1.105290 0.000000 5 H 4.731229 2.094559 1.104915 1.789428 0.000000 6 H 4.319710 2.035249 1.099379 1.789272 1.780988 7 C 1.502743 3.374107 3.514306 4.616355 3.311716 8 H 2.120202 3.803475 4.016101 5.096522 3.580707 9 H 2.145269 3.529047 3.219228 4.258587 2.889523 10 H 2.174674 2.412771 2.867951 3.955831 2.931773 11 O 1.221670 5.467218 5.469456 6.508409 5.368942 12 H 2.554945 5.549763 5.103285 6.017976 4.888414 13 H 5.142415 0.962022 1.943177 2.385160 2.318432 14 O 2.770625 4.078526 4.339105 5.159506 4.889549 15 C 3.682779 3.449841 4.017156 4.699827 4.791759 16 H 4.689248 3.972339 4.399343 4.865054 5.307547 17 H 3.893966 3.992287 4.816735 5.525407 5.549317 18 H 3.730671 2.354808 3.053151 3.748503 3.863350 19 C 1.502747 5.004536 5.609546 6.675665 5.689573 20 H 2.127032 5.443160 6.102642 7.186664 6.035385 21 H 2.154187 4.379561 5.194139 6.203969 5.438542 22 H 2.144939 5.912375 6.475593 7.518141 6.617873 23 O 3.417908 5.676692 4.995538 5.791102 4.752853 24 H 3.732889 5.726976 4.958266 5.740051 4.509972 25 H 3.595856 4.599440 3.868272 4.547937 3.964661 26 O 3.911888 4.143261 3.464980 4.043259 3.828430 27 H 4.705353 4.935218 4.210301 4.620851 4.633924 28 H 2.962912 3.922215 3.862298 4.636190 4.377464 6 7 8 9 10 6 H 0.000000 7 C 3.264612 0.000000 8 H 4.015769 1.102809 0.000000 9 H 2.819386 1.095892 1.787754 0.000000 10 H 2.749441 1.098487 1.773213 1.795694 0.000000 11 O 4.838536 2.382740 2.977271 2.538752 3.203085 12 H 4.349980 2.859329 3.517659 2.270495 3.701861 13 H 2.834999 3.886269 4.069567 4.106300 2.968257 14 O 3.554763 3.169566 4.216278 3.396433 2.892419 15 C 3.439300 3.724071 4.674009 4.075909 3.031180 16 H 3.756353 4.706602 5.691633 4.906236 4.011205 17 H 4.386368 4.133876 4.952529 4.713542 3.426412 18 H 2.681616 3.334327 4.192063 3.674542 2.429637 19 C 5.263867 2.568232 2.897402 3.488260 2.794234 20 H 5.910963 2.917758 2.818314 3.907189 3.238436 21 H 4.930469 2.756249 3.173445 3.733558 2.529482 22 H 6.005645 3.485625 3.896807 4.266365 3.757405 23 O 4.192265 3.423894 4.090381 2.578084 4.165615 24 H 4.312026 3.465502 3.913839 2.519434 4.282218 25 H 2.874439 3.352062 4.289810 2.542505 3.644683 26 O 2.379458 3.599641 4.616411 2.948172 3.594687 27 H 3.117270 4.533400 5.557540 3.872912 4.529979 28 H 2.930956 3.089304 4.190592 2.991819 2.911574 11 12 13 14 15 11 O 0.000000 12 H 1.748121 0.000000 13 H 6.133410 6.259469 0.000000 14 O 3.121510 3.661677 4.964802 0.000000 15 C 4.325990 4.881369 4.295837 1.400656 0.000000 16 H 5.195530 5.550345 4.831677 2.092817 1.107770 17 H 4.644402 5.525641 4.703594 2.038673 1.101902 18 H 4.542084 4.964742 3.196053 2.094919 1.105078 19 C 2.372016 3.980424 5.513276 3.125120 3.733380 20 H 2.964599 4.554082 5.791459 4.187265 4.694796 21 H 3.185123 4.606291 4.873219 2.842263 3.039272 22 H 2.525205 4.230170 6.488361 3.295035 4.055948 23 O 2.718838 0.984212 6.397783 4.102596 5.250078 24 H 3.164482 1.544630 6.342050 4.791599 5.838168 25 H 3.311506 2.146250 5.438946 3.124039 4.042529 26 O 3.842283 2.999589 5.044701 2.734326 3.411315 27 H 4.489270 3.547682 5.847693 3.233078 3.897021 28 H 3.137236 3.180016 4.854425 0.979319 1.939166 16 17 18 19 20 16 H 0.000000 17 H 1.777003 0.000000 18 H 1.788439 1.781678 0.000000 19 C 4.792376 3.500236 3.915243 0.000000 20 H 5.780552 4.399664 4.725950 1.102844 0.000000 21 H 4.111748 2.634674 3.163375 1.098046 1.776842 22 H 5.006479 3.729598 4.499171 1.097005 1.791502 23 O 5.784878 6.030929 5.267155 4.874146 5.466072 24 H 6.430875 6.612839 5.697466 5.229598 5.664870 25 H 4.379144 4.996804 4.028717 4.912431 5.704819 26 O 3.581031 4.450467 3.397458 5.053168 5.927426 27 H 3.823889 4.942173 4.037603 5.800497 6.727554 28 H 2.386986 2.846643 2.314951 3.714102 4.719426 21 22 23 24 25 21 H 0.000000 22 H 1.803337 0.000000 23 O 5.402231 5.159101 0.000000 24 H 5.779306 5.644290 0.963288 0.000000 25 H 5.097757 5.267182 1.724715 2.327145 0.000000 26 O 5.032219 5.419691 2.701909 3.280701 0.985967 27 H 5.784911 6.040787 3.125930 3.785981 1.545008 28 H 3.558413 3.974713 3.419603 4.113390 2.212457 26 27 28 26 O 0.000000 27 H 0.963119 0.000000 28 H 1.756096 2.295129 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9142242 0.6792907 0.5780116 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 620.6588617381 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 620.6406033191 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6396 LenP2D= 16524. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 2.88D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= -0.000342 -0.000366 0.000820 Rot= 1.000000 -0.000046 -0.000017 0.000107 Ang= -0.01 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13179648. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 2093. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1236 674. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 2093. Iteration 1 A^-1*A deviation from orthogonality is 1.35D-15 for 2092 1539. Error on total polarization charges = 0.00750 SCF Done: E(RwB97XD) = -576.904810731 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6396 LenP2D= 16524. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006970 0.000010239 -0.000016605 2 8 0.000040917 0.000025371 -0.000031494 3 6 0.000006115 0.000000910 -0.000031733 4 1 -0.000039513 -0.000030075 -0.000066260 5 1 -0.000014189 -0.000044558 0.000026594 6 1 0.000026524 0.000004846 -0.000033018 7 6 0.000002271 0.000009249 -0.000000770 8 1 0.000008003 0.000027897 0.000024213 9 1 0.000002796 -0.000016387 0.000029539 10 1 -0.000004577 -0.000004044 0.000001821 11 8 -0.000003162 -0.000000511 -0.000000841 12 1 -0.000000620 0.000002117 0.000009819 13 1 -0.000048299 -0.000009189 0.000033869 14 8 0.000002863 -0.000000616 0.000010145 15 6 0.000000338 0.000005410 0.000020724 16 1 -0.000002834 0.000011449 0.000013951 17 1 0.000003498 0.000008212 0.000022542 18 1 0.000000146 0.000006924 0.000015517 19 6 -0.000048245 -0.000260312 -0.000051922 20 1 0.000145091 0.000125512 0.000294749 21 1 -0.000287930 0.000109445 -0.000056095 22 1 0.000200912 0.000019434 -0.000263763 23 8 -0.000002126 -0.000001235 0.000011491 24 1 -0.000003943 0.000003446 0.000016471 25 1 0.000004337 -0.000000400 0.000011032 26 8 0.000003201 0.000001338 0.000006419 27 1 0.000017836 -0.000004511 -0.000004920 28 1 -0.000002440 0.000000039 0.000008526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294749 RMS 0.000071581 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 40 Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09936 NET REACTION COORDINATE UP TO THIS POINT = 4.89261 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.731967 -0.744533 -0.794253 2 8 0 2.795373 -0.551322 -0.464249 3 6 0 2.768080 0.855221 -0.544043 4 1 0 3.738245 1.307518 -0.268407 5 1 0 2.496961 1.212496 -1.553890 6 1 0 2.002489 1.217080 0.157094 7 6 0 -0.434250 -0.292739 -1.402577 8 1 0 -0.436718 -0.586732 -2.465486 9 1 0 -0.343298 0.797475 -1.338157 10 1 0 0.438134 -0.767857 -0.933651 11 8 0 -2.639888 0.039976 -0.564843 12 1 0 -2.256863 1.746086 -0.567686 13 1 0 3.391790 -0.885614 -1.141059 14 8 0 -0.631588 -0.578005 1.749249 15 6 0 0.549729 -1.264516 2.057648 16 1 0 0.967996 -0.970691 3.040463 17 1 0 0.324674 -2.341878 2.111110 18 1 0 1.339790 -1.124289 1.297810 19 6 0 -1.921358 -2.220677 -0.586407 20 1 0 -2.064202 -2.697571 -1.570234 21 1 0 -1.029978 -2.667095 -0.126342 22 1 0 -2.806686 -2.405864 0.034121 23 8 0 -1.893146 2.651983 -0.442449 24 1 0 -1.657247 2.949533 -1.327747 25 1 0 -0.596780 2.347603 0.653619 26 8 0 0.074460 2.025200 1.299844 27 1 0 -0.040517 2.584426 2.075497 28 1 0 -0.403235 0.364784 1.615023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.543461 0.000000 3 C 4.782494 1.409069 0.000000 4 H 5.866058 2.093477 1.105335 0.000000 5 H 4.721318 2.094617 1.104962 1.789492 0.000000 6 H 4.324251 2.035184 1.099393 1.789434 1.781008 7 C 1.502746 3.373098 3.508534 4.610518 3.298579 8 H 2.120281 3.801659 4.005234 5.083861 3.560154 9 H 2.145232 3.526219 3.211639 4.250118 2.878516 10 H 2.174698 2.413256 2.866152 3.954803 2.923229 11 O 1.221640 5.468255 5.469111 6.509617 5.360992 12 H 2.555393 5.551025 5.103358 6.018574 4.884277 13 H 5.137418 0.962047 1.943179 2.385661 2.318019 14 O 2.776322 4.079748 4.344084 5.169291 4.889217 15 C 3.689154 3.451308 4.022831 4.710894 4.792756 16 H 4.695316 3.974692 4.407147 4.879870 5.311508 17 H 3.901591 3.992858 4.820945 5.534677 5.548390 18 H 3.735858 2.356239 3.057924 3.757566 3.864169 19 C 1.502688 5.004920 5.608367 6.676855 5.678402 20 H 2.127647 5.426329 6.084928 7.169649 6.007753 21 H 2.152936 4.384516 5.196771 6.209160 5.434005 22 H 2.145051 5.922057 6.484363 7.531058 6.613847 23 O 3.418489 5.678367 4.996569 5.792274 4.751891 24 H 3.733139 5.729524 4.958211 5.738445 4.508424 25 H 3.598095 4.600011 3.870902 4.552400 3.966459 26 O 3.914057 4.141722 3.467617 4.049420 3.830510 27 H 4.709399 4.932089 4.211931 4.626383 4.636102 28 H 2.966601 3.923483 3.867731 4.646279 4.378558 6 7 8 9 10 6 H 0.000000 7 C 3.263407 0.000000 8 H 4.010161 1.102821 0.000000 9 H 2.813283 1.095896 1.787631 0.000000 10 H 2.752618 1.098491 1.773327 1.795696 0.000000 11 O 4.843391 2.382716 2.976435 2.538926 3.203565 12 H 4.352843 2.859330 3.515197 2.270511 3.703627 13 H 2.834903 3.880525 4.062131 4.101526 2.963270 14 O 3.563095 3.170855 4.219246 3.392216 2.894529 15 C 3.446873 3.726355 4.678804 4.071952 3.034303 16 H 3.764350 4.708133 5.695271 4.900838 4.014408 17 H 4.393111 4.137744 4.960391 4.711598 3.429429 18 H 2.687454 3.336283 4.196110 3.670733 2.432991 19 C 5.269492 2.567990 2.899116 3.487785 2.792573 20 H 5.903061 2.909995 2.811729 3.902655 3.223463 21 H 4.935889 2.760658 3.186135 3.734068 2.532627 22 H 6.022375 3.486811 3.895385 4.267646 3.761449 23 O 4.194565 3.423683 4.086947 2.577503 4.167907 24 H 4.312751 3.466071 3.910155 2.521493 4.285432 25 H 2.877642 3.350487 4.285412 2.536596 3.646445 26 O 2.382485 3.596485 4.610987 2.939538 3.594709 27 H 3.118298 4.531015 5.552814 3.864958 4.530108 28 H 2.939299 3.088561 4.190114 2.985312 2.913163 11 12 13 14 15 11 O 0.000000 12 H 1.748579 0.000000 13 H 6.129427 6.257945 0.000000 14 O 3.125730 3.662117 4.963473 0.000000 15 C 4.330452 4.881912 4.295649 1.400685 0.000000 16 H 5.199664 5.549715 4.833956 2.092870 1.107793 17 H 4.650008 5.527362 4.701543 2.038781 1.101915 18 H 4.545638 4.965385 3.196208 2.094888 1.105085 19 C 2.372194 3.980970 5.506321 3.133236 3.743200 20 H 2.972606 4.559420 5.765000 4.190932 4.695509 21 H 3.179988 4.601760 4.873946 2.835640 3.038505 22 H 2.523630 4.231213 6.489476 3.318702 4.082016 23 O 2.719409 0.984187 6.397905 4.102181 5.249485 24 H 3.164353 1.544512 6.343184 4.792014 5.838652 25 H 3.314224 2.146924 5.439048 3.124227 4.041434 26 O 3.845238 3.000107 5.043364 2.734437 3.409161 27 H 4.494702 3.549848 5.845352 3.233693 3.893978 28 H 3.140053 3.179332 4.854039 0.979292 1.938731 16 17 18 19 20 16 H 0.000000 17 H 1.776996 0.000000 18 H 1.788480 1.781696 0.000000 19 C 4.802606 3.512257 3.922682 0.000000 20 H 5.782289 4.402901 4.721023 1.102609 0.000000 21 H 4.110759 2.635723 3.166111 1.097956 1.776337 22 H 5.034484 3.758110 4.520244 1.096884 1.791740 23 O 5.782783 6.031421 5.266935 4.874868 5.469816 24 H 6.429721 6.614588 5.698404 5.229763 5.666939 25 H 4.376828 4.996458 4.027322 4.915420 5.705491 26 O 3.578201 4.448835 3.394164 5.056551 5.925858 27 H 3.819308 4.939950 4.032941 5.806231 6.729498 28 H 2.386555 2.846397 2.314325 3.719624 4.720455 21 22 23 24 25 21 H 0.000000 22 H 1.802964 0.000000 23 O 5.397923 5.161733 0.000000 24 H 5.777832 5.644127 0.963295 0.000000 25 H 5.093446 5.278533 1.724696 2.326525 0.000000 26 O 5.027069 5.434831 2.701836 3.279853 0.985959 27 H 5.779758 6.059859 3.126795 3.785391 1.545073 28 H 3.552105 3.994035 3.418231 4.112587 2.212087 26 27 28 26 O 0.000000 27 H 0.963115 0.000000 28 H 1.756278 2.295738 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9133366 0.6785968 0.5780703 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 620.5200845979 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 620.5018335933 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6396 LenP2D= 16523. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 2.88D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= -0.000227 -0.000384 0.000821 Rot= 1.000000 -0.000060 0.000021 0.000114 Ang= -0.01 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13116843. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2091. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2091 372. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2091. Iteration 1 A^-1*A deviation from orthogonality is 1.48D-15 for 1674 752. Error on total polarization charges = 0.00751 SCF Done: E(RwB97XD) = -576.904828430 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6396 LenP2D= 16523. LDataN: DoStor=T MaxTD1= 5 Len= 102 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 29 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=733301578. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 81 vectors produced by pass 0 Test12= 9.41D-15 1.15D-09 XBig12= 9.70D-02 6.77D-02. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.41D-15 1.15D-09 XBig12= 2.55D-02 7.87D-02. 81 vectors produced by pass 2 Test12= 9.41D-15 1.15D-09 XBig12= 4.79D-04 4.26D-03. 81 vectors produced by pass 3 Test12= 9.41D-15 1.15D-09 XBig12= 3.20D-06 1.99D-04. 81 vectors produced by pass 4 Test12= 9.41D-15 1.15D-09 XBig12= 1.63D-08 1.10D-05. 81 vectors produced by pass 5 Test12= 9.41D-15 1.15D-09 XBig12= 7.59D-11 7.30D-07. 50 vectors produced by pass 6 Test12= 9.41D-15 1.15D-09 XBig12= 3.07D-13 5.18D-08. 5 vectors produced by pass 7 Test12= 9.41D-15 1.15D-09 XBig12= 1.13D-15 2.84D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 541 with 87 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6396 LenP2D= 16523. LDataN: DoStor=T MaxTD1= 6 Len= 172 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004514 0.000009679 -0.000010414 2 8 0.000064426 0.000040520 -0.000056358 3 6 0.000010717 0.000004270 -0.000034280 4 1 -0.000064861 -0.000046609 -0.000068043 5 1 -0.000006726 -0.000051466 0.000059512 6 1 0.000032904 0.000000870 -0.000040267 7 6 0.000002145 0.000011030 -0.000006441 8 1 0.000007127 0.000030050 0.000035766 9 1 -0.000000972 -0.000030456 0.000025163 10 1 -0.000006571 -0.000001789 -0.000002690 11 8 -0.000001270 0.000001274 -0.000001099 12 1 0.000000515 0.000002670 0.000008712 13 1 -0.000061586 -0.000000049 0.000053138 14 8 0.000005145 -0.000003914 0.000006328 15 6 -0.000002419 0.000005136 0.000015356 16 1 -0.000004766 0.000008374 0.000007521 17 1 0.000001047 0.000009168 0.000014881 18 1 0.000000055 0.000005858 0.000011542 19 6 -0.000048271 -0.000171756 -0.000035747 20 1 0.000118377 0.000085105 0.000195213 21 1 -0.000195533 0.000074081 -0.000020528 22 1 0.000139640 0.000015659 -0.000202575 23 8 -0.000001787 -0.000001925 0.000009308 24 1 -0.000003212 0.000002205 0.000015851 25 1 0.000004984 0.000000410 0.000011858 26 8 0.000002357 0.000004993 0.000006946 27 1 0.000013808 -0.000004311 -0.000004159 28 1 -0.000000761 0.000000923 0.000005507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202575 RMS 0.000053497 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 40 Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09919 NET REACTION COORDINATE UP TO THIS POINT = 4.99181 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.732881 -0.744445 -0.795944 2 8 0 2.795731 -0.553177 -0.462164 3 6 0 2.767225 0.852807 -0.549712 4 1 0 3.738870 1.307014 -0.282949 5 1 0 2.489408 1.204241 -1.559688 6 1 0 2.005915 1.218250 0.154158 7 6 0 -0.433457 -0.291505 -1.399732 8 1 0 -0.434892 -0.579274 -2.464305 9 1 0 -0.340903 0.798143 -1.329107 10 1 0 0.437496 -0.770626 -0.932243 11 8 0 -2.640809 0.039895 -0.566135 12 1 0 -2.257131 1.746241 -0.564895 13 1 0 3.387301 -0.891100 -1.141344 14 8 0 -0.631792 -0.577175 1.752076 15 6 0 0.549866 -1.262618 2.061579 16 1 0 0.967567 -0.967610 3.044281 17 1 0 0.325568 -2.340100 2.116006 18 1 0 1.340077 -1.122571 1.301857 19 6 0 -1.922366 -2.220973 -0.591635 20 1 0 -2.039327 -2.700292 -1.577539 21 1 0 -1.039812 -2.662268 -0.110016 22 1 0 -2.820638 -2.408996 0.008993 23 8 0 -1.893550 2.652023 -0.438617 24 1 0 -1.657881 2.950549 -1.323650 25 1 0 -0.596003 2.348092 0.656137 26 8 0 0.076387 2.025291 1.300952 27 1 0 -0.036428 2.584706 2.076774 28 1 0 -0.403540 0.365476 1.616863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.544922 0.000000 3 C 4.781505 1.408996 0.000000 4 H 5.866148 2.093308 1.105242 0.000000 5 H 4.712579 2.094495 1.104871 1.789352 0.000000 6 H 4.328217 2.035097 1.099352 1.789434 1.780795 7 C 1.502736 3.372709 3.503762 4.605516 3.287245 8 H 2.120256 3.800812 3.996257 5.073133 3.542708 9 H 2.145097 3.523653 3.204825 4.242398 2.868578 10 H 2.174810 2.414442 2.865222 3.954394 2.916184 11 O 1.221611 5.469782 5.468814 6.510459 5.353687 12 H 2.555726 5.552413 5.103195 6.018674 4.879857 13 H 5.133914 0.961994 1.943125 2.385822 2.317688 14 O 2.780788 4.080607 4.346998 5.176309 4.887035 15 C 3.693897 3.452028 4.026232 4.719064 4.791742 16 H 4.699952 3.976066 4.412423 4.891267 5.313141 17 H 3.906761 3.992713 4.823111 5.541395 5.545745 18 H 3.739895 2.356885 3.060585 3.764133 3.863089 19 C 1.502592 5.005871 5.607329 6.677692 5.668594 20 H 2.128413 5.406658 6.064972 7.149966 5.979560 21 H 2.151485 4.391317 5.200251 6.214572 5.432019 22 H 2.145197 5.933772 6.494283 7.544607 6.611567 23 O 3.418990 5.680073 4.997234 5.792878 4.750073 24 H 3.733239 5.731746 4.957929 5.736652 4.506141 25 H 3.600668 4.601285 3.873145 4.555968 3.967119 26 O 3.916868 4.141486 3.469911 4.054435 3.831456 27 H 4.713142 4.930887 4.214069 4.631810 4.637822 28 H 2.969967 3.924489 3.871084 4.653530 4.377574 6 7 8 9 10 6 H 0.000000 7 C 3.262587 0.000000 8 H 4.005619 1.102782 0.000000 9 H 2.807868 1.095850 1.787397 0.000000 10 H 2.756054 1.098482 1.773384 1.795674 0.000000 11 O 4.847617 2.382669 2.975313 2.539022 3.204207 12 H 4.355384 2.859221 3.512311 2.270426 3.705479 13 H 2.834768 3.876142 4.056676 4.097354 2.959660 14 O 3.568528 3.170936 4.220976 3.386710 2.895922 15 C 3.451528 3.727018 4.681916 4.066566 3.036059 16 H 3.769478 4.708422 5.697562 4.894538 4.016531 17 H 4.397075 4.139236 4.965688 4.707607 3.430393 18 H 2.690725 3.336866 4.198769 3.665626 2.435101 19 C 5.274074 2.567629 2.900801 3.487112 2.790783 20 H 5.892176 2.900464 2.803441 3.896847 3.205413 21 H 4.940108 2.766143 3.201166 3.734850 2.537086 22 H 6.039338 3.488109 3.893182 4.269114 3.766380 23 O 4.196775 3.423445 4.083183 2.576928 4.170368 24 H 4.313719 3.466398 3.905950 2.523352 4.288466 25 H 2.880712 3.349700 4.281657 2.531523 3.649311 26 O 2.385273 3.594604 4.606769 2.932104 3.596485 27 H 3.120067 4.529494 5.548959 3.858048 4.531781 28 H 2.944861 3.087453 4.189208 2.978232 2.914792 11 12 13 14 15 11 O 0.000000 12 H 1.748950 0.000000 13 H 6.126641 6.256794 0.000000 14 O 3.129061 3.661740 4.962211 0.000000 15 C 4.333801 4.881683 4.295088 1.400693 0.000000 16 H 5.202936 5.548857 4.835331 2.092889 1.107794 17 H 4.653778 5.527726 4.699377 2.038846 1.101925 18 H 4.548426 4.965355 3.195925 2.094856 1.105090 19 C 2.372411 3.981403 5.501210 3.140165 3.750989 20 H 2.982171 4.565582 5.736875 4.192269 4.691909 21 H 3.173786 4.596055 4.878525 2.825151 3.033467 22 H 2.521939 4.232361 6.493519 3.344391 4.109451 23 O 2.719902 0.984164 6.398042 4.101084 5.248398 24 H 3.164155 1.544399 6.343923 4.791428 5.838210 25 H 3.317069 2.147670 5.439670 3.124027 4.040484 26 O 3.848501 3.000760 5.043044 2.734567 3.407797 27 H 4.499314 3.551473 5.844607 3.233787 3.891770 28 H 3.142746 3.178424 4.853573 0.979271 1.938414 16 17 18 19 20 16 H 0.000000 17 H 1.776960 0.000000 18 H 1.788524 1.781697 0.000000 19 C 4.810667 3.521182 3.928783 0.000000 20 H 5.779691 4.400539 4.711740 1.102467 0.000000 21 H 4.105000 2.631203 3.166690 1.097998 1.775979 22 H 5.063701 3.787198 4.542899 1.096813 1.792313 23 O 5.780857 6.030911 5.266228 4.875483 5.474092 24 H 6.428356 6.614852 5.698363 5.229764 5.669388 25 H 4.375141 4.995964 4.026272 4.918590 5.706021 26 O 3.576430 4.447813 3.392042 5.060400 5.923942 27 H 3.816153 4.938249 4.029785 5.811344 6.730291 28 H 2.386331 2.846206 2.313810 3.724784 4.720057 21 22 23 24 25 21 H 0.000000 22 H 1.802678 0.000000 23 O 5.392452 5.164664 0.000000 24 H 5.775692 5.643816 0.963297 0.000000 25 H 5.087991 5.291283 1.724670 2.325961 0.000000 26 O 5.020950 5.452046 2.701767 3.279073 0.985949 27 H 5.772310 6.079852 3.127399 3.784948 1.545096 28 H 3.543189 4.015632 3.416639 4.111275 2.211515 26 27 28 26 O 0.000000 27 H 0.963106 0.000000 28 H 1.756449 2.295925 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9127062 0.6780585 0.5780564 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 620.4195387529 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 620.4012894737 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6396 LenP2D= 16526. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 2.88D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= -0.000133 -0.000203 0.000619 Rot= 1.000000 -0.000058 -0.000032 0.000144 Ang= -0.02 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13154508. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2092. Iteration 1 A*A^-1 deviation from orthogonality is 1.56D-15 for 2088 1455. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2092. Iteration 1 A^-1*A deviation from orthogonality is 1.46D-15 for 500 327. Error on total polarization charges = 0.00751 SCF Done: E(RwB97XD) = -576.904844595 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6396 LenP2D= 16526. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005141 0.000005774 -0.000009486 2 8 0.000019248 0.000004323 -0.000012748 3 6 0.000001242 -0.000001773 -0.000019744 4 1 -0.000018061 -0.000014546 -0.000047275 5 1 -0.000017195 -0.000030139 0.000006168 6 1 0.000016650 0.000001406 -0.000017419 7 6 0.000005153 0.000006900 0.000004042 8 1 0.000004905 0.000025378 0.000014923 9 1 0.000004623 -0.000010739 0.000027309 10 1 -0.000005052 -0.000006336 -0.000000076 11 8 -0.000003079 -0.000000005 -0.000002093 12 1 -0.000000315 0.000000819 0.000008301 13 1 -0.000026382 -0.000010207 0.000014182 14 8 0.000000013 0.000002169 0.000007492 15 6 0.000001810 0.000005184 0.000011786 16 1 -0.000000822 0.000008891 0.000010399 17 1 0.000002701 0.000006001 0.000013565 18 1 0.000000625 0.000005267 0.000011352 19 6 -0.000023011 -0.000150142 -0.000036028 20 1 0.000092885 0.000065534 0.000163902 21 1 -0.000172606 0.000069301 -0.000026013 22 1 0.000105129 0.000009929 -0.000166501 23 8 -0.000001026 -0.000000588 0.000010699 24 1 -0.000001583 0.000002635 0.000012679 25 1 0.000003249 0.000001389 0.000008718 26 8 0.000004823 0.000001834 0.000003952 27 1 0.000011873 -0.000000281 0.000002134 28 1 -0.000000656 0.000002020 0.000005779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172606 RMS 0.000042033 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 40 Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09946 NET REACTION COORDINATE UP TO THIS POINT = 5.09126 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.733856 -0.744420 -0.797930 2 8 0 2.796163 -0.555436 -0.460162 3 6 0 2.766249 0.850035 -0.555366 4 1 0 3.739422 1.306315 -0.297700 5 1 0 2.481384 1.195676 -1.565422 6 1 0 2.009364 1.218900 0.151507 7 6 0 -0.432542 -0.290211 -1.396710 8 1 0 -0.433074 -0.570717 -2.463252 9 1 0 -0.338028 0.798791 -1.318865 10 1 0 0.436815 -0.774067 -0.931112 11 8 0 -2.641844 0.039722 -0.567832 12 1 0 -2.257353 1.746318 -0.562019 13 1 0 3.382835 -0.896814 -1.141885 14 8 0 -0.631937 -0.576130 1.754914 15 6 0 0.550104 -1.260425 2.065597 16 1 0 0.967213 -0.964142 3.048180 17 1 0 0.326631 -2.338041 2.121042 18 1 0 1.340471 -1.120572 1.305999 19 6 0 -1.923532 -2.221363 -0.597355 20 1 0 -2.015399 -2.702943 -1.585034 21 1 0 -1.049811 -2.657738 -0.094901 22 1 0 -2.834235 -2.412172 -0.016204 23 8 0 -1.893895 2.651964 -0.434568 24 1 0 -1.658330 2.951520 -1.319288 25 1 0 -0.595172 2.348746 0.658938 26 8 0 0.078456 2.025640 1.302301 27 1 0 -0.032285 2.585164 2.078343 28 1 0 -0.403815 0.366400 1.618783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.546523 0.000000 3 C 4.780383 1.409010 0.000000 4 H 5.866218 2.093383 1.105283 0.000000 5 H 4.703324 2.094535 1.104911 1.789419 0.000000 6 H 4.332176 2.035058 1.099366 1.789562 1.780783 7 C 1.502751 3.372240 3.498612 4.600218 3.275254 8 H 2.120260 3.800076 3.986757 5.061876 3.524246 9 H 2.145043 3.520576 3.197200 4.233906 2.857864 10 H 2.174955 2.415805 2.864464 3.954291 2.909037 11 O 1.221583 5.471537 5.468476 6.511358 5.345921 12 H 2.556067 5.553960 5.102934 6.018702 4.875002 13 H 5.130502 0.962013 1.943107 2.386123 2.317437 14 O 2.785599 4.081527 4.349599 5.183204 4.884332 15 C 3.698990 3.452716 4.029241 4.727058 4.790258 16 H 4.704956 3.977506 4.417387 4.902554 5.314400 17 H 3.912241 3.992353 4.824803 5.547863 5.542574 18 H 3.744261 2.357486 3.062811 3.770490 3.861572 19 C 1.502521 5.006960 5.606183 6.678575 5.658321 20 H 2.129463 5.387787 6.045496 7.130873 5.951527 21 H 2.150105 4.398250 5.203731 6.220257 5.429601 22 H 2.145537 5.945246 6.503700 7.557735 6.608513 23 O 3.419513 5.681963 4.997847 5.793424 4.747912 24 H 3.733295 5.734051 4.957490 5.734638 4.503421 25 H 3.603712 4.603022 3.875541 4.559663 3.967688 26 O 3.920290 4.141758 3.472348 4.059570 3.832328 27 H 4.717459 4.930263 4.216501 4.637544 4.639637 28 H 2.973791 3.925768 3.874291 4.660769 4.376212 6 7 8 9 10 6 H 0.000000 7 C 3.261487 0.000000 8 H 4.000650 1.102812 0.000000 9 H 2.801559 1.095865 1.787235 0.000000 10 H 2.759872 1.098490 1.773559 1.795723 0.000000 11 O 4.851973 2.382627 2.973872 2.539253 3.205053 12 H 4.358000 2.859038 3.508751 2.270337 3.707710 13 H 2.834702 3.871693 4.051359 4.092826 2.956100 14 O 3.573446 3.170843 4.222855 3.380076 2.897611 15 C 3.455464 3.727530 4.685383 4.060017 3.038033 16 H 3.773919 4.708561 5.700129 4.886990 4.018981 17 H 4.400282 4.140595 4.971553 4.702600 3.431296 18 H 2.693213 3.337321 4.201791 3.659402 2.437482 19 C 5.278624 2.567366 2.903044 3.486507 2.788781 20 H 5.881764 2.891743 2.796678 3.891859 3.187716 21 H 4.944450 2.771446 3.216381 3.735280 2.541165 22 H 6.055845 3.489505 3.891603 4.270628 3.770970 23 O 4.199117 3.423108 4.078631 2.576228 4.173303 24 H 4.314764 3.466608 3.900777 2.525359 4.291889 25 H 2.884033 3.349065 4.277571 2.525903 3.653111 26 O 2.388213 3.592902 4.602404 2.923889 3.599294 27 H 3.122131 4.528132 5.544935 3.850406 4.534458 28 H 2.950100 3.086286 4.188323 2.970028 2.917068 11 12 13 14 15 11 O 0.000000 12 H 1.749382 0.000000 13 H 6.124001 6.255727 0.000000 14 O 3.132754 3.661137 4.961117 0.000000 15 C 4.337495 4.881259 4.294708 1.400716 0.000000 16 H 5.206590 5.547789 4.836983 2.092934 1.107805 17 H 4.657858 5.527909 4.697255 2.038930 1.101940 18 H 4.551522 4.965167 3.195849 2.094836 1.105092 19 C 2.372625 3.981856 5.496224 3.147727 3.759467 20 H 2.991546 4.571765 5.709589 4.194349 4.689326 21 H 3.167731 4.590432 4.883173 2.815941 3.029846 22 H 2.520534 4.233645 6.497340 3.370167 4.136928 23 O 2.720477 0.984144 6.398281 4.099629 5.246975 24 H 3.163946 1.544279 6.344643 4.790461 5.837389 25 H 3.320455 2.148604 5.440696 3.123686 4.039364 26 O 3.852440 3.001618 5.043184 2.734725 3.406361 27 H 4.504587 3.553322 5.844406 3.233878 3.889459 28 H 3.145914 3.177369 4.853423 0.979251 1.938082 16 17 18 19 20 16 H 0.000000 17 H 1.776943 0.000000 18 H 1.788571 1.781684 0.000000 19 C 4.819434 3.530797 3.935507 0.000000 20 H 5.778069 4.399234 4.703598 1.102665 0.000000 21 H 4.100684 2.628155 3.168414 1.098304 1.776204 22 H 5.092961 3.816332 4.565591 1.097053 1.793396 23 O 5.778555 6.030093 5.265237 4.876135 5.478446 24 H 6.426560 6.614786 5.697971 5.229746 5.671955 25 H 4.373186 4.995342 4.025117 4.922267 5.707190 26 O 3.574463 4.446756 3.389889 5.064946 5.922873 27 H 3.812763 4.936455 4.026593 5.817119 6.731801 28 H 2.386051 2.846017 2.313321 3.730593 4.720436 21 22 23 24 25 21 H 0.000000 22 H 1.802960 0.000000 23 O 5.387094 5.167663 0.000000 24 H 5.773490 5.643578 0.963304 0.000000 25 H 5.083291 5.304297 1.724638 2.325300 0.000000 26 O 5.015893 5.469588 2.701696 3.278171 0.985945 27 H 5.765966 6.100116 3.128062 3.784460 1.545136 28 H 3.535453 4.037398 3.414731 4.109613 2.210796 26 27 28 26 O 0.000000 27 H 0.963105 0.000000 28 H 1.756651 2.296115 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9120324 0.6774750 0.5780260 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 620.3018201449 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 620.2835718769 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6396 LenP2D= 16524. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 2.88D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= -0.000117 -0.000253 0.000564 Rot= 1.000000 -0.000069 -0.000025 0.000163 Ang= -0.02 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13091763. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 2078. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 2060 2030. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 2078. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2081 1969. Error on total polarization charges = 0.00751 SCF Done: E(RwB97XD) = -576.904858669 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6396 LenP2D= 16524. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003403 0.000012399 -0.000011563 2 8 0.000036280 0.000015308 -0.000034139 3 6 0.000005765 0.000004573 -0.000022742 4 1 -0.000042057 -0.000029437 -0.000048051 5 1 -0.000007252 -0.000034224 0.000034095 6 1 0.000023410 -0.000000792 -0.000025059 7 6 0.000007935 0.000012804 -0.000006917 8 1 0.000004578 0.000028023 0.000034866 9 1 0.000000132 -0.000031348 0.000026979 10 1 -0.000010946 -0.000000898 -0.000007443 11 8 -0.000003379 -0.000000392 0.000000231 12 1 0.000000314 0.000001427 0.000007789 13 1 -0.000037070 -0.000003322 0.000029344 14 8 -0.000000059 -0.000000269 0.000002456 15 6 0.000002026 0.000004320 0.000010617 16 1 -0.000001438 0.000008093 0.000007541 17 1 0.000002358 0.000006299 0.000011044 18 1 0.000000661 0.000004890 0.000009352 19 6 -0.000038422 -0.000283393 -0.000051562 20 1 0.000095603 0.000135359 0.000332196 21 1 -0.000298817 0.000117892 -0.000097734 22 1 0.000248740 0.000028242 -0.000239849 23 8 -0.000000973 -0.000001526 0.000009052 24 1 -0.000001244 0.000001806 0.000012358 25 1 0.000003796 0.000001557 0.000009513 26 8 0.000003255 0.000002107 0.000002366 27 1 0.000010482 -0.000001330 0.000000939 28 1 -0.000000274 0.000001835 0.000004323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332196 RMS 0.000075186 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 40 Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09963 NET REACTION COORDINATE UP TO THIS POINT = 5.19089 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.734678 -0.744300 -0.799965 2 8 0 2.796670 -0.558069 -0.458219 3 6 0 2.765302 0.846821 -0.561119 4 1 0 3.739965 1.305091 -0.312771 5 1 0 2.473236 1.186629 -1.571105 6 1 0 2.012999 1.219189 0.148801 7 6 0 -0.431469 -0.288488 -1.393370 8 1 0 -0.431242 -0.560748 -2.462070 9 1 0 -0.334913 0.799720 -1.307335 10 1 0 0.436264 -0.777580 -0.930227 11 8 0 -2.642943 0.039425 -0.569655 12 1 0 -2.257777 1.746285 -0.558912 13 1 0 3.378434 -0.902969 -1.142369 14 8 0 -0.632273 -0.575158 1.757057 15 6 0 0.550117 -1.258088 2.069550 16 1 0 0.966173 -0.960251 3.052122 17 1 0 0.327583 -2.335849 2.126131 18 1 0 1.340921 -1.118466 1.310362 19 6 0 -1.924319 -2.221719 -0.603421 20 1 0 -1.992201 -2.705159 -1.591971 21 1 0 -1.059722 -2.653297 -0.081358 22 1 0 -2.846159 -2.415465 -0.041216 23 8 0 -1.894558 2.651832 -0.430201 24 1 0 -1.658984 2.952453 -1.314565 25 1 0 -0.594559 2.349498 0.661945 26 8 0 0.080482 2.025966 1.303607 27 1 0 -0.028009 2.585397 2.080033 28 1 0 -0.404340 0.367300 1.620242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.548031 0.000000 3 C 4.778968 1.409003 0.000000 4 H 5.865925 2.093401 1.105285 0.000000 5 H 4.693579 2.094539 1.104918 1.789424 0.000000 6 H 4.335957 2.035009 1.099366 1.789649 1.780718 7 C 1.502747 3.371656 3.492981 4.594350 3.262648 8 H 2.120196 3.799321 3.976526 5.049734 3.504731 9 H 2.144939 3.517301 3.189105 4.224830 2.846924 10 H 2.175102 2.417125 2.863449 3.953886 2.901396 11 O 1.221561 5.473464 5.468187 6.512251 5.338002 12 H 2.556316 5.555864 5.102976 6.018982 4.870342 13 H 5.127020 0.962012 1.943077 2.386308 2.317243 14 O 2.789671 4.082327 4.351951 5.189990 4.881059 15 C 3.703833 3.453497 4.032134 4.735026 4.788464 16 H 4.709544 3.979316 4.422429 4.914082 5.315501 17 H 3.917650 3.991962 4.826300 5.554191 5.539064 18 H 3.748704 2.358205 3.064907 3.776719 3.859851 19 C 1.502451 5.007649 5.604487 6.678846 5.647277 20 H 2.130390 5.369234 6.026032 7.111694 5.923392 21 H 2.148541 4.404971 5.206900 6.225704 5.426433 22 H 2.145665 5.955278 6.511628 7.569234 6.603908 23 O 3.419941 5.684353 4.998950 5.794424 4.746168 24 H 3.733166 5.736719 4.957385 5.732891 4.501021 25 H 3.606749 4.605339 3.878478 4.563875 3.968645 26 O 3.923543 4.142336 3.475031 4.064991 3.833239 27 H 4.721651 4.929799 4.219113 4.643525 4.641507 28 H 2.977054 3.927184 3.877487 4.668111 4.374521 6 7 8 9 10 6 H 0.000000 7 C 3.259878 0.000000 8 H 3.994889 1.102836 0.000000 9 H 2.794455 1.095866 1.787055 0.000000 10 H 2.763599 1.098487 1.773732 1.795773 0.000000 11 O 4.856522 2.382571 2.972047 2.539532 3.206092 12 H 4.360987 2.858674 3.504374 2.270138 3.710206 13 H 2.834623 3.867293 4.046277 4.088436 2.952472 14 O 3.578216 3.169809 4.223939 3.371826 2.899008 15 C 3.459219 3.727660 4.688809 4.052309 3.040150 16 H 3.778236 4.708191 5.702515 4.878031 4.021601 17 H 4.403266 4.141827 4.977790 4.696742 3.432396 18 H 2.695467 3.337723 4.205098 3.652423 2.440255 19 C 5.282817 2.567100 2.905629 3.485800 2.786520 20 H 5.871322 2.883683 2.791445 3.887390 3.170317 21 H 4.948811 2.776400 3.231337 3.735197 2.544969 22 H 6.071098 3.490426 3.890030 4.271630 3.774561 23 O 4.201989 3.422543 4.073138 2.575301 4.176557 24 H 4.316144 3.466511 3.894444 2.527345 4.295454 25 H 2.887953 3.348117 4.272666 2.519384 3.657353 26 O 2.391461 3.590609 4.597094 2.914318 3.602286 27 H 3.124403 4.526204 5.539993 3.841497 4.537271 28 H 2.955398 3.084258 4.186558 2.960154 2.919291 11 12 13 14 15 11 O 0.000000 12 H 1.749811 0.000000 13 H 6.121527 6.255066 0.000000 14 O 3.135936 3.659928 4.959830 0.000000 15 C 4.341034 4.880506 4.294405 1.400747 0.000000 16 H 5.209831 5.546058 4.839012 2.092969 1.107816 17 H 4.661889 5.527871 4.695097 2.039013 1.101949 18 H 4.554815 4.965039 3.195902 2.094806 1.105093 19 C 2.372832 3.982240 5.490789 3.154743 3.767783 20 H 3.000223 4.577456 5.682760 4.195510 4.686591 21 H 3.161609 4.584726 4.887395 2.807338 3.027308 22 H 2.519331 4.234898 6.499673 3.394379 4.162877 23 O 2.721065 0.984129 6.399081 4.097673 5.245251 24 H 3.163668 1.544152 6.345826 4.788845 5.836181 25 H 3.324026 2.149570 5.442313 3.123188 4.038107 26 O 3.856487 3.002441 5.043604 2.734864 3.404737 27 H 4.510066 3.555279 5.844350 3.233968 3.886736 28 H 3.148728 3.175774 4.853348 0.979234 1.937719 16 17 18 19 20 16 H 0.000000 17 H 1.776943 0.000000 18 H 1.788629 1.781671 0.000000 19 C 4.827964 3.540415 3.942273 0.000000 20 H 5.776182 4.397963 4.695831 1.102522 0.000000 21 H 4.097481 2.626480 3.171069 1.098333 1.775995 22 H 5.120572 3.844005 4.587004 1.096996 1.793881 23 O 5.775595 6.029071 5.264316 4.876719 5.482390 24 H 6.424068 6.614452 5.697547 5.229549 5.674202 25 H 4.370729 4.994663 4.024090 4.925996 5.708161 26 O 3.572008 4.445563 3.387654 5.069399 5.921480 27 H 3.808539 4.934291 4.023054 5.822824 6.732878 28 H 2.385578 2.845813 2.312891 3.736045 4.720129 21 22 23 24 25 21 H 0.000000 22 H 1.802646 0.000000 23 O 5.381731 5.170526 0.000000 24 H 5.770992 5.643167 0.963311 0.000000 25 H 5.079058 5.316861 1.724583 2.324467 0.000000 26 O 5.011356 5.486354 2.701588 3.277032 0.985943 27 H 5.760204 6.119663 3.128849 3.783927 1.545186 28 H 3.528310 4.057918 3.412352 4.107339 2.209892 26 27 28 26 O 0.000000 27 H 0.963105 0.000000 28 H 1.756838 2.296298 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9114689 0.6769343 0.5780120 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 620.2093794115 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 620.1911301166 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6396 LenP2D= 16530. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 2.88D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= -0.000145 -0.000323 0.000446 Rot= 1.000000 -0.000100 -0.000016 0.000168 Ang= -0.02 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13154508. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2080. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 1616 769. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2080. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 2086 1970. Error on total polarization charges = 0.00751 SCF Done: E(RwB97XD) = -576.904871803 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6396 LenP2D= 16530. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003154 0.000013087 -0.000014976 2 8 0.000036969 0.000019160 -0.000036397 3 6 0.000005645 0.000005102 -0.000021736 4 1 -0.000046106 -0.000032714 -0.000041509 5 1 0.000000945 -0.000030817 0.000041659 6 1 0.000022054 -0.000001792 -0.000024730 7 6 0.000006902 0.000017140 -0.000015200 8 1 0.000002827 0.000028769 0.000046662 9 1 -0.000000104 -0.000043572 0.000021247 10 1 -0.000014411 0.000004837 -0.000012528 11 8 -0.000002150 -0.000000387 0.000002158 12 1 0.000000066 0.000001752 0.000007097 13 1 -0.000034575 -0.000001529 0.000028356 14 8 0.000002363 -0.000002947 0.000001390 15 6 0.000000694 0.000003309 0.000007957 16 1 -0.000002358 0.000005365 0.000003264 17 1 0.000001403 0.000005734 0.000007457 18 1 0.000000352 0.000003270 0.000006520 19 6 -0.000030135 -0.000250830 -0.000043991 20 1 0.000087815 0.000123672 0.000298581 21 1 -0.000267108 0.000105837 -0.000085002 22 1 0.000220406 0.000025230 -0.000208361 23 8 -0.000001595 -0.000001537 0.000008082 24 1 -0.000001817 0.000001369 0.000011295 25 1 0.000004180 0.000001101 0.000009753 26 8 0.000001474 0.000003261 0.000001572 27 1 0.000009303 -0.000002816 -0.000000562 28 1 0.000000113 0.000000944 0.000001940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298581 RMS 0.000067447 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 40 Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09900 NET REACTION COORDINATE UP TO THIS POINT = 5.28989 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.735707 -0.744014 -0.801886 2 8 0 2.796868 -0.560826 -0.457139 3 6 0 2.764607 0.843534 -0.566227 4 1 0 3.740477 1.303088 -0.325400 5 1 0 2.466903 1.178713 -1.576043 6 1 0 2.016104 1.218956 0.146058 7 6 0 -0.430844 -0.286583 -1.390347 8 1 0 -0.430259 -0.550551 -2.461122 9 1 0 -0.332219 0.800738 -1.296132 10 1 0 0.435455 -0.780879 -0.930082 11 8 0 -2.644261 0.039232 -0.571202 12 1 0 -2.258519 1.746332 -0.555718 13 1 0 3.374649 -0.908740 -1.143090 14 8 0 -0.632417 -0.574303 1.758794 15 6 0 0.550245 -1.256084 2.072868 16 1 0 0.965414 -0.956866 3.055400 17 1 0 0.328472 -2.333955 2.130516 18 1 0 1.341403 -1.116764 1.313996 19 6 0 -1.924974 -2.221876 -0.609002 20 1 0 -1.967148 -2.707751 -1.597896 21 1 0 -1.070285 -2.647875 -0.065920 22 1 0 -2.858329 -2.418661 -0.066963 23 8 0 -1.895558 2.651795 -0.425804 24 1 0 -1.660000 2.953436 -1.309833 25 1 0 -0.594162 2.350257 0.664797 26 8 0 0.082437 2.026232 1.304565 27 1 0 -0.023755 2.585351 2.081533 28 1 0 -0.404598 0.368065 1.621280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.549356 0.000000 3 C 4.777936 1.408960 0.000000 4 H 5.865684 2.093305 1.105219 0.000000 5 H 4.685951 2.094474 1.104854 1.789292 0.000000 6 H 4.339116 2.034960 1.099341 1.789640 1.780583 7 C 1.502730 3.371085 3.488158 4.589235 3.252463 8 H 2.120068 3.798737 3.967527 5.039079 3.488161 9 H 2.144835 3.514108 3.181969 4.216815 2.838363 10 H 2.175255 2.418340 2.862876 3.953698 2.895523 11 O 1.221540 5.475304 5.468343 6.513265 5.332178 12 H 2.556512 5.557844 5.103621 6.019756 4.867532 13 H 5.124382 0.961979 1.943035 2.386342 2.317091 14 O 2.793409 4.082957 4.353821 5.195253 4.878524 15 C 3.708369 3.454220 4.034429 4.741163 4.787105 16 H 4.713810 3.981080 4.426592 4.923227 5.316525 17 H 3.922719 3.991606 4.827382 5.558901 5.536272 18 H 3.752933 2.358890 3.066515 3.781383 3.858535 19 C 1.502366 5.007788 5.602744 6.678558 5.638064 20 H 2.131540 5.348501 6.005453 7.091054 5.896261 21 H 2.146886 4.411768 5.210244 6.230639 5.425399 22 H 2.145888 5.965320 6.519861 7.580398 6.601252 23 O 3.420308 5.686895 5.000666 5.796031 4.745955 24 H 3.732944 5.739407 4.958002 5.732182 4.500205 25 H 3.609542 4.607844 3.881619 4.567947 3.970391 26 O 3.926454 4.143019 3.477452 4.069518 3.834302 27 H 4.725416 4.929421 4.221318 4.648329 4.643261 28 H 2.979984 3.928365 3.880093 4.673914 4.373277 6 7 8 9 10 6 H 0.000000 7 C 3.258027 0.000000 8 H 3.989140 1.102832 0.000000 9 H 2.787371 1.095843 1.786840 0.000000 10 H 2.766924 1.098475 1.773864 1.795781 0.000000 11 O 4.860577 2.382513 2.970093 2.539872 3.207183 12 H 4.363830 2.858276 3.499825 2.270020 3.712740 13 H 2.834544 3.863935 4.042626 4.084925 2.949675 14 O 3.582088 3.168675 4.224823 3.363544 2.900531 15 C 3.462248 3.727778 4.692146 4.044678 3.042484 16 H 3.781853 4.707810 5.704823 4.869173 4.024412 17 H 4.405604 4.143039 4.983908 4.690920 3.433766 18 H 2.697200 3.338193 4.208432 3.645627 2.443245 19 C 5.285975 2.566766 2.908239 3.484999 2.784096 20 H 5.858899 2.874954 2.785803 3.882467 3.151398 21 H 4.952081 2.781850 3.247367 3.735117 2.549451 22 H 6.085863 3.491387 3.888105 4.272777 3.778401 23 O 4.204896 3.421957 4.067511 2.574472 4.179852 24 H 4.317613 3.466270 3.887886 2.529288 4.298866 25 H 2.891785 3.347121 4.267661 2.512939 3.661662 26 O 2.394347 3.588192 4.591630 2.904720 3.605294 27 H 3.126359 4.524121 5.534875 3.832572 4.540066 28 H 2.959745 3.082069 4.184558 2.950210 2.921508 11 12 13 14 15 11 O 0.000000 12 H 1.750208 0.000000 13 H 6.119884 6.255157 0.000000 14 O 3.138920 3.658759 4.958766 0.000000 15 C 4.344400 4.879869 4.294217 1.400770 0.000000 16 H 5.212888 5.544474 4.840873 2.092989 1.107820 17 H 4.665666 5.527850 4.693286 2.039084 1.101959 18 H 4.558049 4.965137 3.196034 2.094773 1.105092 19 C 2.373060 3.982558 5.485944 3.160959 3.775168 20 H 3.009734 4.583654 5.654917 4.195292 4.681785 21 H 3.154878 4.578303 4.893089 2.796607 3.022848 22 H 2.518198 4.236251 6.502917 3.419025 4.189134 23 O 2.721614 0.984114 6.400546 4.095815 5.243742 24 H 3.163373 1.544025 6.347590 4.787205 5.835058 25 H 3.327377 2.150457 5.444353 3.122714 4.037082 26 O 3.860253 3.003177 5.044178 2.734981 3.403341 27 H 4.515171 3.557136 5.844314 3.233890 3.884092 28 H 3.151380 3.174266 4.853317 0.979218 1.937399 16 17 18 19 20 16 H 0.000000 17 H 1.776930 0.000000 18 H 1.788693 1.781653 0.000000 19 C 4.835538 3.549019 3.948216 0.000000 20 H 5.772233 4.394388 4.685815 1.102617 0.000000 21 H 4.092214 2.622860 3.172492 1.098593 1.776204 22 H 5.148495 3.871923 4.608659 1.097124 1.794862 23 O 5.772900 6.028166 5.263730 4.877202 5.486680 24 H 6.421722 6.614116 5.697317 5.229267 5.676826 25 H 4.368561 4.994140 4.023445 4.929303 5.708618 26 O 3.569866 4.444543 3.385781 5.073250 5.919094 27 H 3.804493 4.932143 4.019754 5.827782 6.732897 28 H 2.385178 2.845633 2.312501 3.740788 4.718612 21 22 23 24 25 21 H 0.000000 22 H 1.802676 0.000000 23 O 5.375601 5.173511 0.000000 24 H 5.767995 5.642707 0.963318 0.000000 25 H 5.073654 5.329588 1.724519 2.323574 0.000000 26 O 5.005424 5.503297 2.701475 3.275800 0.985942 27 H 5.752689 6.139299 3.129665 3.783404 1.545242 28 H 3.519329 4.078824 3.410123 4.105070 2.209045 26 27 28 26 O 0.000000 27 H 0.963104 0.000000 28 H 1.756995 2.296352 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9110177 0.6764316 0.5779752 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 620.1289141347 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 620.1106627498 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6396 LenP2D= 16530. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 2.88D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= -0.000280 -0.000319 0.000246 Rot= 1.000000 -0.000129 -0.000046 0.000171 Ang= -0.03 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13179648. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2092. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2069 1503. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2092. Iteration 1 A^-1*A deviation from orthogonality is 1.51D-15 for 2066 1456. Error on total polarization charges = 0.00751 SCF Done: E(RwB97XD) = -576.904883866 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6396 LenP2D= 16530. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002308 0.000014261 -0.000020371 2 8 0.000009233 0.000004734 -0.000009030 3 6 0.000001910 -0.000003934 -0.000010322 4 1 -0.000011863 -0.000013212 -0.000023532 5 1 -0.000010181 -0.000017905 0.000005455 6 1 0.000009050 -0.000001535 -0.000009133 7 6 0.000008048 0.000018389 -0.000012171 8 1 -0.000000089 0.000026413 0.000041214 9 1 0.000004272 -0.000039140 0.000013973 10 1 -0.000014179 0.000004298 -0.000012960 11 8 -0.000003675 -0.000001879 0.000004491 12 1 -0.000000911 0.000001387 0.000006745 13 1 -0.000012510 -0.000007047 0.000003984 14 8 0.000002963 -0.000003431 0.000000725 15 6 0.000001630 0.000001919 0.000005688 16 1 -0.000000700 0.000003961 0.000001864 17 1 0.000001122 0.000004185 0.000004614 18 1 0.000000815 0.000002190 0.000004194 19 6 -0.000018550 -0.000346428 -0.000059249 20 1 0.000084040 0.000172207 0.000414681 21 1 -0.000356867 0.000145566 -0.000140189 22 1 0.000298816 0.000031054 -0.000240149 23 8 -0.000001923 -0.000000865 0.000007721 24 1 -0.000002327 0.000001445 0.000009782 25 1 0.000004605 0.000000273 0.000009605 26 8 0.000000002 0.000005534 0.000002730 27 1 0.000008694 -0.000002967 -0.000001723 28 1 0.000000880 0.000000526 0.000001362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414681 RMS 0.000088441 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 40 Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09910 NET REACTION COORDINATE UP TO THIS POINT = 5.38899 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.736350 -0.743677 -0.804232 2 8 0 2.797329 -0.563928 -0.455243 3 6 0 2.763525 0.839874 -0.571238 4 1 0 3.740752 1.301279 -0.339213 5 1 0 2.458855 1.169763 -1.580821 6 1 0 2.019406 1.218393 0.144053 7 6 0 -0.429826 -0.284364 -1.387488 8 1 0 -0.429024 -0.539361 -2.460469 9 1 0 -0.328947 0.801961 -1.284497 10 1 0 0.434977 -0.784277 -0.930489 11 8 0 -2.645454 0.038845 -0.573365 12 1 0 -2.259418 1.746181 -0.552538 13 1 0 3.370502 -0.914940 -1.143535 14 8 0 -0.632653 -0.573418 1.760070 15 6 0 0.550191 -1.253990 2.076226 16 1 0 0.964058 -0.953327 3.058875 17 1 0 0.329191 -2.331975 2.134876 18 1 0 1.341990 -1.114961 1.317976 19 6 0 -1.924898 -2.222018 -0.614901 20 1 0 -1.942648 -2.710136 -1.603088 21 1 0 -1.080301 -2.642342 -0.052122 22 1 0 -2.868381 -2.421949 -0.092256 23 8 0 -1.896915 2.651603 -0.421142 24 1 0 -1.661309 2.954509 -1.304733 25 1 0 -0.594082 2.351151 0.667990 26 8 0 0.084182 2.026742 1.305797 27 1 0 -0.019784 2.585456 2.083351 28 1 0 -0.404968 0.368906 1.622155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.550643 0.000000 3 C 4.776064 1.408991 0.000000 4 H 5.864873 2.093444 1.105308 0.000000 5 H 4.675905 2.094558 1.104948 1.789455 0.000000 6 H 4.342196 2.034942 1.099378 1.789818 1.780638 7 C 1.502718 3.370722 3.482479 4.583325 3.239805 8 H 2.119898 3.798802 3.957759 5.027397 3.469111 9 H 2.144862 3.510971 3.173887 4.207771 2.827530 10 H 2.175373 2.419736 2.861654 3.953139 2.887436 11 O 1.221519 5.477333 5.467970 6.514000 5.324276 12 H 2.556627 5.560284 5.104086 6.020423 4.863304 13 H 5.120976 0.962020 1.943017 2.386555 2.316960 14 O 2.796923 4.083194 4.355044 5.200784 4.874182 15 C 3.712914 3.454584 4.036356 4.747992 4.784513 16 H 4.718024 3.982655 4.430730 4.933588 5.316833 17 H 3.927787 3.990792 4.828008 5.564208 5.532092 18 H 3.757365 2.359227 3.067778 3.786628 3.856212 19 C 1.502295 5.007413 5.599857 6.677516 5.626231 20 H 2.132532 5.328334 5.984592 7.070352 5.867482 21 H 2.144994 4.417955 5.212514 6.235152 5.421687 22 H 2.145927 5.973632 6.525893 7.589734 6.595125 23 O 3.420594 5.690055 5.002458 5.797704 4.744832 24 H 3.732654 5.742864 4.958715 5.731288 4.498588 25 H 3.612503 4.610966 3.884992 4.572469 3.971555 26 O 3.929602 4.144152 3.480056 4.074661 3.834846 27 H 4.729467 4.929422 4.223826 4.653983 4.644781 28 H 2.982914 3.929437 3.882284 4.680095 4.370574 6 7 8 9 10 6 H 0.000000 7 C 3.256169 0.000000 8 H 3.983472 1.102866 0.000000 9 H 2.780096 1.095849 1.786637 0.000000 10 H 2.770514 1.098474 1.774070 1.795844 0.000000 11 O 4.864868 2.382492 2.967835 2.540523 3.208445 12 H 4.367166 2.857912 3.494889 2.270249 3.715620 13 H 2.834511 3.860004 4.038784 4.080876 2.946145 14 O 3.585459 3.167304 4.225586 3.354593 2.902309 15 C 3.464760 3.727992 4.695867 4.036617 3.045363 16 H 3.785012 4.707502 5.707470 4.859812 4.027844 17 H 4.407417 4.144378 4.990547 4.684743 3.435553 18 H 2.698430 3.338976 4.212417 3.638610 2.446961 19 C 5.288665 2.566444 2.911202 3.484231 2.781313 20 H 5.846685 2.866965 2.781803 3.878190 3.132798 21 H 4.954992 2.786823 3.262948 3.734502 2.553429 22 H 6.099049 3.491912 3.886262 4.273612 3.781108 23 O 4.208456 3.421414 4.061503 2.573923 4.183590 24 H 4.319808 3.466078 3.880899 2.531612 4.302673 25 H 2.896199 3.346328 4.262577 2.506489 3.666743 26 O 2.397533 3.585972 4.586177 2.894889 3.609135 27 H 3.128583 4.522248 5.529762 3.823458 4.543692 28 H 2.963782 3.079827 4.182506 2.939718 2.924266 11 12 13 14 15 11 O 0.000000 12 H 1.750559 0.000000 13 H 6.117722 6.255145 0.000000 14 O 3.141839 3.657194 4.957096 0.000000 15 C 4.347861 4.879071 4.293712 1.400804 0.000000 16 H 5.215951 5.542603 4.842798 2.093014 1.107828 17 H 4.669461 5.527608 4.691007 2.039153 1.101968 18 H 4.561594 4.965390 3.195920 2.094739 1.105087 19 C 2.373274 3.982763 5.479888 3.166744 3.782236 20 H 3.018470 4.589418 5.627032 4.194339 4.676746 21 H 3.148040 4.571638 4.897422 2.786553 3.019253 22 H 2.517274 4.237453 6.503840 3.441898 4.213441 23 O 2.722129 0.984105 6.402168 4.093507 5.242025 24 H 3.162995 1.543887 6.349625 4.785125 5.833788 25 H 3.331044 2.151516 5.446733 3.122056 4.036030 26 O 3.864439 3.004094 5.045058 2.735150 3.402047 27 H 4.520787 3.559249 5.844621 3.233976 3.881529 28 H 3.154207 3.172564 4.852987 0.979201 1.937086 16 17 18 19 20 16 H 0.000000 17 H 1.776935 0.000000 18 H 1.788767 1.781632 0.000000 19 C 4.842755 3.557286 3.954004 0.000000 20 H 5.767947 4.390516 4.676114 1.102309 0.000000 21 H 4.087845 2.620297 3.174517 1.098516 1.775875 22 H 5.174366 3.897779 4.628629 1.096947 1.795173 23 O 5.769853 6.027008 5.263272 4.877552 5.490659 24 H 6.419098 6.613616 5.697279 5.228937 5.679469 25 H 4.366201 4.993582 4.023032 4.932622 5.709033 26 O 3.567671 4.443626 3.384158 5.077149 5.916727 27 H 3.800339 4.930067 4.016629 5.832824 6.732795 28 H 2.384680 2.845458 2.312196 3.745330 4.716689 21 22 23 24 25 21 H 0.000000 22 H 1.802059 0.000000 23 O 5.369254 5.176180 0.000000 24 H 5.764663 5.642111 0.963326 0.000000 25 H 5.068525 5.341620 1.724486 2.322639 0.000000 26 O 5.000030 5.519332 2.701390 3.274501 0.985941 27 H 5.745852 6.158074 3.130572 3.782846 1.545304 28 H 3.510968 4.098351 3.407590 4.102489 2.208052 26 27 28 26 O 0.000000 27 H 0.963100 0.000000 28 H 1.757205 2.296554 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9105882 0.6759826 0.5779737 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 620.0602148927 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 620.0419594076 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6396 LenP2D= 16533. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 2.88D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= -0.000201 -0.000350 0.000249 Rot= 1.000000 -0.000150 0.000013 0.000150 Ang= -0.02 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13116843. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 2074. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 2054 50. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 2074. Iteration 1 A^-1*A deviation from orthogonality is 4.20D-15 for 2082 1517. Error on total polarization charges = 0.00752 SCF Done: E(RwB97XD) = -576.904895856 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6396 LenP2D= 16533. LDataN: DoStor=T MaxTD1= 5 Len= 102 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 29 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=733301578. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 81 vectors produced by pass 0 Test12= 9.41D-15 1.15D-09 XBig12= 9.75D-02 7.04D-02. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.41D-15 1.15D-09 XBig12= 2.60D-02 8.04D-02. 81 vectors produced by pass 2 Test12= 9.41D-15 1.15D-09 XBig12= 4.80D-04 4.31D-03. 81 vectors produced by pass 3 Test12= 9.41D-15 1.15D-09 XBig12= 3.24D-06 2.00D-04. 81 vectors produced by pass 4 Test12= 9.41D-15 1.15D-09 XBig12= 1.66D-08 1.02D-05. 81 vectors produced by pass 5 Test12= 9.41D-15 1.15D-09 XBig12= 7.74D-11 7.21D-07. 51 vectors produced by pass 6 Test12= 9.41D-15 1.15D-09 XBig12= 3.14D-13 4.61D-08. 5 vectors produced by pass 7 Test12= 9.41D-15 1.15D-09 XBig12= 1.16D-15 2.92D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 542 with 87 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6396 LenP2D= 16533. LDataN: DoStor=T MaxTD1= 6 Len= 172 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001623 0.000014248 -0.000019019 2 8 0.000042226 0.000025823 -0.000052398 3 6 0.000013290 0.000014336 -0.000022847 4 1 -0.000063473 -0.000043004 -0.000030635 5 1 0.000006058 -0.000030650 0.000064698 6 1 0.000022270 -0.000002997 -0.000026908 7 6 0.000011160 0.000021177 -0.000023219 8 1 -0.000000233 0.000025017 0.000055115 9 1 -0.000001883 -0.000053286 0.000005902 10 1 -0.000019200 0.000011321 -0.000018743 11 8 -0.000000494 -0.000000432 0.000005003 12 1 0.000000221 0.000003239 0.000005989 13 1 -0.000035361 0.000004899 0.000034659 14 8 0.000007151 -0.000002433 0.000002838 15 6 0.000000208 0.000001867 0.000003930 16 1 -0.000001237 0.000000445 -0.000002415 17 1 0.000000613 0.000003501 0.000001707 18 1 0.000000433 0.000000883 0.000001351 19 6 -0.000004418 -0.000239194 -0.000036872 20 1 0.000083529 0.000122521 0.000289633 21 1 -0.000266086 0.000104064 -0.000089476 22 1 0.000194010 0.000016940 -0.000174120 23 8 -0.000001573 -0.000001883 0.000005524 24 1 -0.000002294 0.000001081 0.000009903 25 1 0.000004963 -0.000000295 0.000008944 26 8 -0.000000175 0.000005310 0.000001950 27 1 0.000006618 -0.000002819 -0.000000709 28 1 0.000002055 0.000000321 0.000000214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289633 RMS 0.000064892 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 40 Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09869 NET REACTION COORDINATE UP TO THIS POINT = 5.48767 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.737997 -0.743293 -0.805967 2 8 0 2.796866 -0.565935 -0.456087 3 6 0 2.762584 0.837652 -0.573718 4 1 0 3.740404 1.299336 -0.345311 5 1 0 2.454764 1.166235 -1.582656 6 1 0 2.020647 1.217087 0.143291 7 6 0 -0.430469 -0.283331 -1.386370 8 1 0 -0.429945 -0.532836 -2.460567 9 1 0 -0.327718 0.802221 -1.278019 10 1 0 0.433359 -0.787017 -0.931735 11 8 0 -2.646886 0.039147 -0.574120 12 1 0 -2.259864 1.746527 -0.550049 13 1 0 3.368283 -0.917768 -1.145351 14 8 0 -0.631524 -0.572727 1.761206 15 6 0 0.551355 -1.253242 2.077357 16 1 0 0.965244 -0.952575 3.059985 17 1 0 0.330404 -2.331252 2.136064 18 1 0 1.343056 -1.114297 1.319000 19 6 0 -1.925941 -2.221824 -0.618256 20 1 0 -1.913737 -2.714425 -1.604059 21 1 0 -1.094240 -2.634225 -0.030829 22 1 0 -2.881303 -2.424550 -0.118897 23 8 0 -1.897231 2.651771 -0.417929 24 1 0 -1.661802 2.955316 -1.301351 25 1 0 -0.593410 2.351781 0.670081 26 8 0 0.085940 2.027303 1.306688 27 1 0 -0.017144 2.585440 2.084767 28 1 0 -0.403696 0.369481 1.622831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.551798 0.000000 3 C 4.775831 1.408925 0.000000 4 H 5.864931 2.093268 1.105194 0.000000 5 H 4.672129 2.094422 1.104841 1.789304 0.000000 6 H 4.344144 2.034929 1.099338 1.789710 1.780432 7 C 1.502685 3.370606 3.480315 4.580919 3.234863 8 H 2.119669 3.798861 3.953565 5.022247 3.461085 9 H 2.144840 3.508625 3.169741 4.203175 2.822678 10 H 2.175435 2.421009 2.862344 3.953898 2.885302 11 O 1.221492 5.478549 5.468087 6.514438 5.321118 12 H 2.556764 5.561189 5.104076 6.020391 4.861145 13 H 5.120520 0.961971 1.942971 2.386229 2.317071 14 O 2.800670 4.082927 4.354424 5.201518 4.871403 15 C 3.716818 3.454424 4.036034 4.749210 4.782522 16 H 4.721959 3.983351 4.431608 4.936462 5.316215 17 H 3.931341 3.989865 4.827046 5.564754 5.529394 18 H 3.761119 2.359067 3.067173 3.787193 3.854390 19 C 1.502202 5.007312 5.598628 6.676865 5.621350 20 H 2.133822 5.303172 5.962117 7.047271 5.843267 21 H 2.142635 4.427118 5.217638 6.240639 5.426517 22 H 2.146121 5.984125 6.534699 7.600368 6.596206 23 O 3.420875 5.691189 5.002916 5.798041 4.743760 24 H 3.732415 5.743988 4.958744 5.730629 4.497339 25 H 3.615008 4.612514 3.886170 4.573904 3.971361 26 O 3.932717 4.145042 3.480750 4.076044 3.834198 27 H 4.732668 4.930087 4.224831 4.656018 4.644832 28 H 2.986249 3.929440 3.881925 4.681001 4.368152 6 7 8 9 10 6 H 0.000000 7 C 3.255624 0.000000 8 H 3.980918 1.102793 0.000000 9 H 2.776158 1.095774 1.786406 0.000000 10 H 2.773373 1.098450 1.774043 1.795781 0.000000 11 O 4.867041 2.382487 2.966593 2.540925 3.209104 12 H 4.368501 2.857698 3.492016 2.270428 3.717254 13 H 2.834489 3.858901 4.037883 4.078772 2.945591 14 O 3.585400 3.167240 4.226771 3.349578 2.903761 15 C 3.464383 3.728553 4.698370 4.031904 3.047281 16 H 3.785289 4.708075 5.709573 4.854827 4.030402 17 H 4.406674 4.144931 4.994141 4.680571 3.436081 18 H 2.697549 3.339898 4.215062 3.634424 2.449585 19 C 5.289765 2.565967 2.912866 3.483454 2.779071 20 H 5.830043 2.856167 2.773910 3.871506 3.110592 21 H 4.956354 2.793705 3.280358 3.735265 2.560736 22 H 6.112231 3.492548 3.882159 4.275092 3.785394 23 O 4.209875 3.421124 4.057957 2.573705 4.185798 24 H 4.320748 3.465868 3.876656 2.533011 4.304808 25 H 2.897987 3.346543 4.260128 2.503362 3.670439 26 O 2.398548 3.585843 4.583957 2.890096 3.612705 27 H 3.129586 4.522110 5.527578 3.818987 4.547055 28 H 2.963935 3.079313 4.181986 2.933934 2.926424 11 12 13 14 15 11 O 0.000000 12 H 1.750861 0.000000 13 H 6.117536 6.255308 0.000000 14 O 3.144809 3.656820 4.956368 0.000000 15 C 4.350787 4.879019 4.293421 1.400805 0.000000 16 H 5.218976 5.542456 4.843620 2.093031 1.107819 17 H 4.672060 5.527475 4.689811 2.039175 1.101986 18 H 4.564425 4.965752 3.195808 2.094710 1.105079 19 C 2.373541 3.982959 5.477882 3.171258 3.787014 20 H 3.029924 4.596829 5.598046 4.189982 4.665250 21 H 3.138915 4.562812 4.909429 2.770428 3.009908 22 H 2.516342 4.239099 6.510094 3.467786 4.240122 23 O 2.722533 0.984086 6.402842 4.092436 5.241293 24 H 3.162800 1.543796 6.350344 4.784122 5.833155 25 H 3.333628 2.152236 5.448004 3.121658 4.035727 26 O 3.867628 3.004847 5.045762 2.735233 3.401840 27 H 4.524250 3.560313 5.845275 3.233601 3.880557 28 H 3.157153 3.172227 4.852593 0.979188 1.936993 16 17 18 19 20 16 H 0.000000 17 H 1.776908 0.000000 18 H 1.788833 1.781583 0.000000 19 C 4.847618 3.562211 3.958019 0.000000 20 H 5.757252 4.378528 4.659548 1.102095 0.000000 21 H 4.077076 2.610906 3.173741 1.098577 1.775686 22 H 5.202684 3.925381 4.650755 1.096894 1.796085 23 O 5.768965 6.026256 5.263045 4.877794 5.495747 24 H 6.418274 6.613056 5.697119 5.228687 5.683403 25 H 4.365754 4.993329 4.023020 4.934907 5.708014 26 O 3.567478 4.443493 3.383806 5.080173 5.912288 27 H 3.799170 4.929228 4.015545 5.836063 6.730013 28 H 2.384793 2.845394 2.311937 3.748941 4.712061 21 22 23 24 25 21 H 0.000000 22 H 1.801476 0.000000 23 O 5.360634 5.179464 0.000000 24 H 5.760150 5.641661 0.963328 0.000000 25 H 5.059877 5.354463 1.724445 2.322125 0.000000 26 O 4.991154 5.536770 2.701339 3.273787 0.985936 27 H 5.734177 6.177341 3.130913 3.782527 1.545321 28 H 3.497669 4.120529 3.406494 4.101246 2.207541 26 27 28 26 O 0.000000 27 H 0.963094 0.000000 28 H 1.757289 2.296363 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9102758 0.6756675 0.5779082 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 620.0015266351 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 619.9832693964 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6395 LenP2D= 16529. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 2.89D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= -0.000297 -0.000119 -0.000164 Rot= 1.000000 -0.000148 -0.000114 0.000142 Ang= -0.03 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13141947. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 2084. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 2087 1462. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 2084. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 2081 1505. Error on total polarization charges = 0.00752 SCF Done: E(RwB97XD) = -576.904908619 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6395 LenP2D= 16529. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000179 0.000005192 -0.000011915 2 8 0.000000753 -0.000004658 -0.000004453 3 6 -0.000001612 -0.000002582 -0.000005935 4 1 -0.000004173 -0.000005837 -0.000014236 5 1 -0.000007720 -0.000008314 -0.000000603 6 1 0.000003910 -0.000003664 -0.000003424 7 6 0.000002727 0.000007151 0.000001136 8 1 -0.000002459 0.000017693 0.000008658 9 1 0.000001374 -0.000010134 0.000015497 10 1 -0.000007938 -0.000004612 -0.000006422 11 8 -0.000005796 -0.000001414 0.000000654 12 1 -0.000001186 0.000000542 0.000005926 13 1 -0.000006556 -0.000005570 -0.000003020 14 8 0.000005468 0.000005388 0.000004243 15 6 0.000004319 0.000002320 0.000003114 16 1 0.000003173 0.000002772 0.000002841 17 1 0.000003394 0.000001886 0.000002122 18 1 0.000003351 0.000002423 0.000002796 19 6 0.000010611 -0.000207272 -0.000031766 20 1 0.000063149 0.000095546 0.000246306 21 1 -0.000235826 0.000094723 -0.000079158 22 1 0.000158871 0.000012425 -0.000160112 23 8 -0.000001114 -0.000000505 0.000007144 24 1 -0.000001137 0.000001366 0.000008125 25 1 0.000001974 0.000001155 0.000005702 26 8 0.000003102 0.000002243 0.000002088 27 1 0.000005994 0.000000003 0.000002883 28 1 0.000003168 0.000001732 0.000001808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000246306 RMS 0.000053667 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 40 Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09911 NET REACTION COORDINATE UP TO THIS POINT = 5.58678 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.739849 -0.743331 -0.808002 2 8 0 2.796427 -0.568118 -0.457067 3 6 0 2.761640 0.835339 -0.575978 4 1 0 3.740033 1.297385 -0.350764 5 1 0 2.450929 1.162904 -1.584365 6 1 0 2.021655 1.215406 0.142719 7 6 0 -0.431116 -0.282527 -1.384962 8 1 0 -0.430942 -0.525345 -2.460723 9 1 0 -0.326191 0.802161 -1.270082 10 1 0 0.431566 -0.790753 -0.933171 11 8 0 -2.648599 0.038971 -0.575273 12 1 0 -2.260474 1.746437 -0.547553 13 1 0 3.366247 -0.920508 -1.147368 14 8 0 -0.629919 -0.571547 1.762308 15 6 0 0.553027 -1.251853 2.078711 16 1 0 0.966707 -0.951118 3.061409 17 1 0 0.332260 -2.329923 2.137420 18 1 0 1.344761 -1.112913 1.320404 19 6 0 -1.927356 -2.222096 -0.622333 20 1 0 -1.885721 -2.718870 -1.605523 21 1 0 -1.108820 -2.626923 -0.010743 22 1 0 -2.894299 -2.427619 -0.146263 23 8 0 -1.897768 2.651522 -0.414665 24 1 0 -1.662370 2.955681 -1.297890 25 1 0 -0.592899 2.352658 0.672307 26 8 0 0.087772 2.028469 1.307654 27 1 0 -0.014672 2.585942 2.086291 28 1 0 -0.402029 0.370567 1.623503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.553203 0.000000 3 C 4.775922 1.408915 0.000000 4 H 5.865380 2.093273 1.105197 0.000000 5 H 4.668949 2.094423 1.104846 1.789314 0.000000 6 H 4.346198 2.034938 1.099342 1.789711 1.780407 7 C 1.502666 3.370398 3.478184 4.578664 3.230358 8 H 2.119490 3.798997 3.949216 5.017101 3.453023 9 H 2.144876 3.505624 3.165056 4.198162 2.818031 10 H 2.175537 2.422562 2.863740 3.955435 2.884207 11 O 1.221469 5.480040 5.468536 6.515261 5.318522 12 H 2.556918 5.562158 5.104168 6.020502 4.859300 13 H 5.120427 0.961972 1.942945 2.386073 2.317193 14 O 2.804986 4.082338 4.353111 5.201389 4.868280 15 C 3.721423 3.454056 4.035060 4.749522 4.780293 16 H 4.726622 3.984248 4.432132 4.938625 5.315563 17 H 3.935279 3.988413 4.825277 5.564291 5.526326 18 H 3.765836 2.358715 3.065860 3.786775 3.852354 19 C 1.502124 5.007703 5.597923 6.676810 5.617215 20 H 2.135432 5.278939 5.940566 7.025228 5.820236 21 H 2.140499 4.437211 5.223716 6.247173 5.432392 22 H 2.146504 5.994891 6.543791 7.611297 6.597837 23 O 3.421211 5.692394 5.003461 5.798497 4.742926 24 H 3.732116 5.744999 4.958717 5.730004 4.496148 25 H 3.618281 4.614537 3.887596 4.575432 3.971520 26 O 3.936887 4.146482 3.481551 4.077234 3.833729 27 H 4.736795 4.931434 4.226132 4.658049 4.645205 28 H 2.990443 3.929379 3.881047 4.681174 4.365499 6 7 8 9 10 6 H 0.000000 7 C 3.254796 0.000000 8 H 3.977859 1.102825 0.000000 9 H 2.771130 1.095789 1.786301 0.000000 10 H 2.776796 1.098466 1.774197 1.795850 0.000000 11 O 4.869373 2.382476 2.965025 2.541417 3.209977 12 H 4.369794 2.857358 3.488323 2.270497 3.719289 13 H 2.834499 3.857905 4.037288 4.076364 2.945346 14 O 3.584287 3.166759 4.227968 3.342859 2.905238 15 C 3.462990 3.728962 4.701326 4.025718 3.049394 16 H 3.784903 4.708623 5.712148 4.848441 4.033455 17 H 4.404798 4.145087 4.998189 4.674887 3.436195 18 H 2.695589 3.341000 4.218445 3.629077 2.452817 19 C 5.291164 2.565593 2.915115 3.482734 2.776667 20 H 5.813989 2.846101 2.767544 3.865529 3.088610 21 H 4.958520 2.800706 3.298264 3.735914 2.568109 22 H 6.125501 3.493290 3.878595 4.276638 3.789451 23 O 4.211293 3.420700 4.053445 2.573273 4.188544 24 H 4.321569 3.465481 3.871194 2.534522 4.307361 25 H 2.899948 3.347048 4.257348 2.499610 3.675340 26 O 2.399593 3.586102 4.581669 2.884427 3.617666 27 H 3.130889 4.522293 5.525280 3.813680 4.551741 28 H 2.963228 3.078675 4.181434 2.926578 2.929186 11 12 13 14 15 11 O 0.000000 12 H 1.751242 0.000000 13 H 6.117701 6.255586 0.000000 14 O 3.148347 3.656120 4.955535 0.000000 15 C 4.354339 4.878810 4.293201 1.400817 0.000000 16 H 5.222659 5.542211 4.844846 2.093072 1.107821 17 H 4.675028 5.527030 4.688428 2.039212 1.102007 18 H 4.568080 4.966172 3.195829 2.094688 1.105069 19 C 2.373779 3.983191 5.476497 3.177132 3.793324 20 H 3.041231 4.604205 5.570204 4.186923 4.655450 21 H 3.129952 4.554201 4.922396 2.756379 3.003060 22 H 2.515648 4.240933 6.516750 3.495006 4.268137 23 O 2.723044 0.984070 6.403601 4.090822 5.240196 24 H 3.162597 1.543699 6.350944 4.782479 5.832046 25 H 3.336991 2.153223 5.449741 3.120968 4.035297 26 O 3.871853 3.005927 5.046979 2.735301 3.401692 27 H 4.528638 3.561675 5.846568 3.233146 3.879564 28 H 3.160957 3.171800 4.852268 0.979173 1.936903 16 17 18 19 20 16 H 0.000000 17 H 1.776902 0.000000 18 H 1.788910 1.781512 0.000000 19 C 4.853961 3.568435 3.963744 0.000000 20 H 5.748177 4.368105 4.645015 1.102353 0.000000 21 H 4.068691 2.603752 3.175569 1.099058 1.776332 22 H 5.232264 3.954167 4.674313 1.097206 1.797637 23 O 5.767783 6.025027 5.262645 4.878130 5.500855 24 H 6.417056 6.611922 5.696645 5.228381 5.687272 25 H 4.365216 4.992899 4.023026 4.938141 5.707915 26 O 3.567369 4.443407 3.383558 5.084574 5.909189 27 H 3.797993 4.928357 4.014495 5.840568 6.728399 28 H 2.384924 2.845336 2.311679 3.753972 4.708777 21 22 23 24 25 21 H 0.000000 22 H 1.801673 0.000000 23 O 5.352342 5.182933 0.000000 24 H 5.755748 5.641261 0.963334 0.000000 25 H 5.052619 5.368198 1.724387 2.321440 0.000000 26 O 4.984243 5.555480 2.701286 3.272855 0.985940 27 H 5.724392 6.197770 3.131314 3.782102 1.545353 28 H 3.486439 4.144072 3.405014 4.099489 2.206782 26 27 28 26 O 0.000000 27 H 0.963092 0.000000 28 H 1.757358 2.296106 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9099241 0.6752584 0.5777684 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 619.9126312538 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 619.8943735976 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6394 LenP2D= 16523. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 2.89D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= -0.000285 -0.000157 -0.000252 Rot= 1.000000 -0.000126 -0.000109 0.000114 Ang= -0.02 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13141947. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 2085. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 2093 377. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 2085. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 2085 1977. Error on total polarization charges = 0.00752 SCF Done: E(RwB97XD) = -576.904920702 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6394 LenP2D= 16523. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004494 0.000011322 -0.000018487 2 8 0.000001915 -0.000004687 -0.000006936 3 6 -0.000000517 -0.000000998 -0.000005538 4 1 -0.000006635 -0.000006947 -0.000012817 5 1 -0.000005787 -0.000007979 0.000002315 6 1 0.000005071 -0.000004385 -0.000004237 7 6 0.000009871 0.000014809 -0.000004884 8 1 -0.000001523 0.000020280 0.000026216 9 1 -0.000002555 -0.000029104 0.000014719 10 1 -0.000015313 0.000000111 -0.000012628 11 8 -0.000008325 -0.000004111 0.000003107 12 1 -0.000001280 0.000000011 0.000006541 13 1 -0.000006532 -0.000004456 -0.000002092 14 8 0.000008892 0.000010123 0.000006870 15 6 0.000005810 0.000002708 0.000003487 16 1 0.000003452 0.000003799 0.000002473 17 1 0.000004148 0.000002874 0.000001389 18 1 0.000004173 0.000003545 0.000002492 19 6 0.000025021 -0.000402903 -0.000046319 20 1 0.000044376 0.000196778 0.000481808 21 1 -0.000427053 0.000158643 -0.000219834 22 1 0.000347581 0.000033514 -0.000245099 23 8 -0.000001659 -0.000001513 0.000007142 24 1 -0.000001547 0.000000312 0.000008180 25 1 0.000002878 0.000000873 0.000006638 26 8 0.000001793 0.000003926 0.000001196 27 1 0.000005490 0.000000590 0.000002781 28 1 0.000003758 0.000002868 0.000001517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000481808 RMS 0.000102387 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 40 Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09937 NET REACTION COORDINATE UP TO THIS POINT = 5.68615 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.741691 -0.743846 -0.810237 2 8 0 2.796210 -0.570698 -0.457946 3 6 0 2.760730 0.832617 -0.578151 4 1 0 3.739681 1.295139 -0.356365 5 1 0 2.446851 1.159115 -1.585906 6 1 0 2.022832 1.213261 0.142391 7 6 0 -0.431596 -0.281825 -1.383010 8 1 0 -0.431600 -0.516913 -2.460517 9 1 0 -0.324449 0.801818 -1.260566 10 1 0 0.429778 -0.795107 -0.934439 11 8 0 -2.650454 0.038121 -0.576534 12 1 0 -2.261383 1.745672 -0.544635 13 1 0 3.364382 -0.923588 -1.149349 14 8 0 -0.627878 -0.569433 1.763362 15 6 0 0.555039 -1.249542 2.080354 16 1 0 0.968277 -0.948663 3.063201 17 1 0 0.334409 -2.327656 2.139062 18 1 0 1.346985 -1.110692 1.322272 19 6 0 -1.928959 -2.222959 -0.627589 20 1 0 -1.859387 -2.722765 -1.607403 21 1 0 -1.124239 -2.621232 0.006283 22 1 0 -2.906178 -2.431496 -0.174451 23 8 0 -1.898852 2.650711 -0.411042 24 1 0 -1.663552 2.955447 -1.294101 25 1 0 -0.592584 2.354031 0.674711 26 8 0 0.089832 2.030659 1.308613 27 1 0 -0.012333 2.587256 2.087910 28 1 0 -0.399873 0.372566 1.624083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.554847 0.000000 3 C 4.776075 1.408901 0.000000 4 H 5.865910 2.093277 1.105197 0.000000 5 H 4.665491 2.094421 1.104849 1.789325 0.000000 6 H 4.348494 2.034952 1.099347 1.789702 1.780375 7 C 1.502624 3.370152 3.475734 4.576065 3.225358 8 H 2.119260 3.798940 3.944048 5.011046 3.443763 9 H 2.144865 3.502359 3.159901 4.192625 2.813115 10 H 2.175622 2.424336 2.865269 3.957115 2.883050 11 O 1.221450 5.481868 5.469199 6.516317 5.315823 12 H 2.557015 5.563483 5.104549 6.020897 4.857547 13 H 5.120477 0.961971 1.942915 2.385880 2.317347 14 O 2.809698 4.081494 4.350988 5.200524 4.864096 15 C 3.726421 3.453498 4.033375 4.749205 4.777243 16 H 4.731743 3.985307 4.432301 4.940522 5.314424 17 H 3.939163 3.986454 4.822614 5.563064 5.522261 18 H 3.771218 2.358183 3.063778 3.785610 3.849575 19 C 1.502067 5.008590 5.597516 6.677130 5.612888 20 H 2.136691 5.256161 5.919932 7.004158 5.797685 21 H 2.138348 4.448609 5.231025 6.255174 5.438637 22 H 2.146723 6.005012 6.552195 7.621572 6.598456 23 O 3.421560 5.694145 5.004508 5.799450 4.742394 24 H 3.731621 5.746506 4.959159 5.729825 4.495261 25 H 3.622479 4.617454 3.889612 4.577433 3.971949 26 O 3.942319 4.148768 3.482654 4.078546 3.833193 27 H 4.741958 4.933759 4.228063 4.660649 4.645868 28 H 2.995457 3.929318 3.879548 4.680729 4.361941 6 7 8 9 10 6 H 0.000000 7 C 3.253667 0.000000 8 H 3.974025 1.102854 0.000000 9 H 2.765376 1.095790 1.786174 0.000000 10 H 2.780455 1.098471 1.774339 1.795937 0.000000 11 O 4.872105 2.382456 2.963236 2.541934 3.210949 12 H 4.371495 2.856876 3.483963 2.270491 3.721539 13 H 2.834515 3.856930 4.036586 4.073926 2.945267 14 O 3.582151 3.165581 4.228763 3.334147 2.906492 15 C 3.460566 3.728917 4.704224 4.017876 3.051423 16 H 3.783799 4.708833 5.714676 4.840484 4.036668 17 H 4.401768 4.144536 5.002169 4.667459 3.435726 18 H 2.692517 3.341994 4.222018 3.622490 2.456341 19 C 5.293121 2.565299 2.917585 3.482009 2.774267 20 H 5.798768 2.836746 2.762637 3.859925 3.067413 21 H 4.962451 2.807617 3.315571 3.736555 2.575783 22 H 6.138386 3.493602 3.874953 4.277767 3.792618 23 O 4.213331 3.420136 4.048089 2.572711 4.191674 24 H 4.322978 3.464902 3.864649 2.536224 4.310225 25 H 2.902606 3.347816 4.254162 2.495307 3.681258 26 O 2.400979 3.586685 4.579122 2.877908 3.623783 27 H 3.132858 4.522687 5.522666 3.807557 4.557460 28 H 2.961702 3.077636 4.180447 2.917387 2.932204 11 12 13 14 15 11 O 0.000000 12 H 1.751606 0.000000 13 H 6.118108 6.256186 0.000000 14 O 3.151991 3.654435 4.954539 0.000000 15 C 4.358018 4.877921 4.292976 1.400830 0.000000 16 H 5.226531 5.541356 4.846393 2.093110 1.107827 17 H 4.677689 5.525610 4.686768 2.039239 1.102022 18 H 4.572171 4.966334 3.195906 2.094661 1.105054 19 C 2.373951 3.983393 5.475405 3.184903 3.801414 20 H 3.051388 4.610640 5.543881 4.185153 4.647515 21 H 3.121085 4.546038 4.936112 2.746558 3.000546 22 H 2.515169 4.242821 6.522587 3.523216 4.296649 23 O 2.723585 0.984059 6.404869 4.088121 5.238378 24 H 3.162224 1.543585 6.352006 4.779694 5.830182 25 H 3.341239 2.154483 5.452299 3.119783 4.034676 26 O 3.877261 3.007318 5.048943 2.735394 3.401723 27 H 4.533986 3.563254 5.848767 3.232478 3.878529 28 H 3.165388 3.170801 4.851964 0.979156 1.936820 16 17 18 19 20 16 H 0.000000 17 H 1.776919 0.000000 18 H 1.788995 1.781420 0.000000 19 C 4.862072 3.576053 3.971260 0.000000 20 H 5.740877 4.359456 4.632775 1.102126 0.000000 21 H 4.064585 2.600497 3.181274 1.099087 1.776158 22 H 5.262375 3.983031 4.698308 1.097168 1.798321 23 O 5.765959 6.022841 5.261937 4.878572 5.505187 24 H 6.415191 6.609813 5.695807 5.227864 5.690219 25 H 4.364511 4.992177 4.023129 4.942745 5.708476 26 O 3.567437 4.443464 3.383593 5.090940 5.907423 27 H 3.796777 4.927393 4.013572 5.846842 6.727798 28 H 2.385066 2.845271 2.311418 3.760968 4.706778 21 22 23 24 25 21 H 0.000000 22 H 1.801104 0.000000 23 O 5.344864 5.186474 0.000000 24 H 5.751626 5.640646 0.963340 0.000000 25 H 5.048039 5.382849 1.724301 2.320537 0.000000 26 O 4.980976 5.575517 2.701211 3.271652 0.985948 27 H 5.718204 6.219364 3.131731 3.781545 1.545385 28 H 3.479196 4.168819 3.402737 4.096823 2.205595 26 27 28 26 O 0.000000 27 H 0.963090 0.000000 28 H 1.757443 2.295687 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9095572 0.6747691 0.5775479 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 619.8095758647 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 619.7913197913 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6394 LenP2D= 16521. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 2.89D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= -0.000206 -0.000159 -0.000242 Rot= 1.000000 -0.000091 -0.000104 0.000083 Ang= -0.02 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13091763. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 2084. Iteration 1 A*A^-1 deviation from orthogonality is 3.81D-15 for 2083 1461. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 2084. Iteration 1 A^-1*A deviation from orthogonality is 3.43D-15 for 2085 1539. Error on total polarization charges = 0.00752 SCF Done: E(RwB97XD) = -576.904933590 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6394 LenP2D= 16521. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002960 0.000012705 -0.000017254 2 8 0.000003006 -0.000003987 -0.000008482 3 6 0.000000465 0.000000680 -0.000005180 4 1 -0.000007847 -0.000007549 -0.000010954 5 1 -0.000002346 -0.000006781 0.000005237 6 1 0.000005716 -0.000004599 -0.000004986 7 6 0.000013280 0.000016643 -0.000011863 8 1 -0.000000393 0.000019443 0.000039171 9 1 -0.000006664 -0.000041654 0.000010696 10 1 -0.000017817 0.000006505 -0.000015038 11 8 -0.000005542 -0.000003572 0.000005192 12 1 -0.000001430 -0.000000841 0.000007152 13 1 -0.000005825 -0.000003421 -0.000002025 14 8 0.000009172 0.000008080 0.000008821 15 6 0.000005134 0.000002146 0.000002109 16 1 0.000003927 0.000003618 0.000000823 17 1 0.000004752 0.000003844 0.000001676 18 1 0.000004153 0.000003332 0.000000909 19 6 0.000000327 -0.000350926 -0.000037579 20 1 0.000040047 0.000169986 0.000425441 21 1 -0.000374534 0.000132320 -0.000196386 22 1 0.000325870 0.000036222 -0.000222790 23 8 -0.000001878 -0.000001742 0.000007688 24 1 -0.000002634 -0.000000352 0.000007836 25 1 0.000004804 0.000000054 0.000007673 26 8 -0.000000059 0.000005374 -0.000001435 27 1 0.000005124 0.000001287 0.000002774 28 1 0.000004151 0.000003187 0.000000775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000425441 RMS 0.000091050 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 40 Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09841 NET REACTION COORDINATE UP TO THIS POINT = 5.78456 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.743790 -0.744522 -0.812563 2 8 0 2.795965 -0.573234 -0.459172 3 6 0 2.760201 0.830000 -0.580044 4 1 0 3.739670 1.292655 -0.360903 5 1 0 2.443845 1.155968 -1.587182 6 1 0 2.024070 1.211075 0.142075 7 6 0 -0.432352 -0.281238 -1.381078 8 1 0 -0.432015 -0.509380 -2.460055 9 1 0 -0.323424 0.801381 -1.251748 10 1 0 0.427726 -0.798938 -0.935143 11 8 0 -2.652482 0.037082 -0.577483 12 1 0 -2.262558 1.744682 -0.541350 13 1 0 3.362825 -0.926452 -1.151478 14 8 0 -0.625572 -0.567104 1.764760 15 6 0 0.557398 -1.247028 2.081989 16 1 0 0.970570 -0.945902 3.064794 17 1 0 0.336882 -2.325166 2.140898 18 1 0 1.349297 -1.108392 1.323838 19 6 0 -1.930923 -2.224012 -0.633294 20 1 0 -1.833312 -2.726668 -1.609143 21 1 0 -1.140696 -2.615977 0.022660 22 1 0 -2.917988 -2.435572 -0.203446 23 8 0 -1.900257 2.649720 -0.407204 24 1 0 -1.665374 2.955018 -1.290187 25 1 0 -0.592285 2.355431 0.676986 26 8 0 0.092004 2.033054 1.309385 27 1 0 -0.009958 2.588774 2.089332 28 1 0 -0.397466 0.374744 1.624756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.556710 0.000000 3 C 4.776937 1.408885 0.000000 4 H 5.867063 2.093270 1.105184 0.000000 5 H 4.663496 2.094405 1.104837 1.789303 0.000000 6 H 4.351146 2.034965 1.099346 1.789672 1.780331 7 C 1.502568 3.370045 3.474032 4.574239 3.221886 8 H 2.119027 3.798350 3.939369 5.005669 3.435967 9 H 2.144794 3.499761 3.156065 4.188518 2.809987 10 H 2.175654 2.426118 2.867050 3.958976 2.882976 11 O 1.221429 5.483800 5.470453 6.517897 5.314504 12 H 2.557110 5.564903 5.105511 6.021929 4.857014 13 H 5.121082 0.961967 1.942889 2.385677 2.317506 14 O 2.815046 4.080787 4.348961 5.199277 4.860640 15 C 3.731811 3.452924 4.031477 4.748112 4.774504 16 H 4.737320 3.986137 4.431867 4.941098 5.313123 17 H 3.943420 3.984560 4.819862 5.561169 5.518711 18 H 3.776745 2.357619 3.061499 3.783816 3.846999 19 C 1.502014 5.009876 5.597899 6.678081 5.610059 20 H 2.138096 5.233538 5.899940 6.983637 5.776627 21 H 2.136273 4.461195 5.239752 6.264383 5.446843 22 H 2.146954 6.015227 6.561068 7.632096 6.600238 23 O 3.421941 5.696019 5.006108 5.801081 4.742875 24 H 3.731069 5.748278 4.960415 5.730752 4.495606 25 H 3.626904 4.620408 3.891815 4.579578 3.972815 26 O 3.948130 4.151137 3.483755 4.079647 3.832824 27 H 4.747424 4.936231 4.229968 4.662970 4.646595 28 H 3.000979 3.929304 3.878049 4.679883 4.358889 6 7 8 9 10 6 H 0.000000 7 C 3.252845 0.000000 8 H 3.970315 1.102833 0.000000 9 H 2.760674 1.095744 1.786027 0.000000 10 H 2.783679 1.098456 1.774361 1.795964 0.000000 11 O 4.875055 2.382450 2.961954 2.542302 3.211625 12 H 4.373441 2.856422 3.480390 2.270402 3.723265 13 H 2.834531 3.856474 4.035732 4.072332 2.945822 14 O 3.579893 3.164703 4.229640 3.326164 2.907345 15 C 3.457841 3.728966 4.706721 4.010689 3.052980 16 H 3.782155 4.709113 5.716795 4.833213 4.039279 17 H 4.398511 4.144113 5.005701 4.660616 3.435062 18 H 2.689203 3.342907 4.224894 3.616472 2.459278 19 C 5.295564 2.565008 2.919545 3.481313 2.772214 20 H 5.783769 2.827513 2.757544 3.854169 3.046754 21 H 4.967528 2.814825 3.332244 3.737698 2.584369 22 H 6.151533 3.493760 3.870731 4.278851 3.795755 23 O 4.215655 3.419603 4.043494 2.572161 4.194218 24 H 4.324894 3.464384 3.858992 2.537807 4.312692 25 H 2.905339 3.348616 4.251336 2.491460 3.686384 26 O 2.402320 3.587406 4.576816 2.872107 3.629159 27 H 3.134826 4.523177 5.520291 3.802085 4.562413 28 H 2.960006 3.076779 4.179540 2.908914 2.934546 11 12 13 14 15 11 O 0.000000 12 H 1.751925 0.000000 13 H 6.118969 6.257167 0.000000 14 O 3.155869 3.652700 4.953875 0.000000 15 C 4.361773 4.876924 4.292842 1.400838 0.000000 16 H 5.230578 5.540454 4.847701 2.093142 1.107833 17 H 4.680396 5.524056 4.685346 2.039259 1.102034 18 H 4.576174 4.966332 3.196026 2.094639 1.105042 19 C 2.374092 3.983587 5.475029 3.193735 3.810381 20 H 3.061646 4.617077 5.518159 4.183966 4.639966 21 H 3.111976 4.537844 4.951242 2.738273 2.999730 22 H 2.514839 4.244795 6.528769 3.552489 4.325987 23 O 2.724099 0.984049 6.406479 4.085365 5.236487 24 H 3.161753 1.543470 6.353569 4.776948 5.828334 25 H 3.345572 2.155730 5.454991 3.118585 4.034045 26 O 3.882831 3.008711 5.051018 2.735526 3.401830 27 H 4.539380 3.564714 5.851096 3.231702 3.877541 28 H 3.170011 3.169749 4.851843 0.979139 1.936743 16 17 18 19 20 16 H 0.000000 17 H 1.776939 0.000000 18 H 1.789069 1.781322 0.000000 19 C 4.871148 3.584593 3.979298 0.000000 20 H 5.733984 4.351293 4.620627 1.102031 0.000000 21 H 4.062163 2.598988 3.188407 1.099259 1.776162 22 H 5.293524 4.012769 4.722682 1.097189 1.799234 23 O 5.764105 6.020556 5.261133 4.879070 5.509508 24 H 6.413364 6.607701 5.694969 5.227273 5.693109 25 H 4.363822 4.991430 4.023212 4.947736 5.709139 26 O 3.567564 4.443586 3.383737 5.097925 5.905895 27 H 3.795642 4.926435 4.012804 5.853692 6.727352 28 H 2.385233 2.845204 2.311154 3.768795 4.705158 21 22 23 24 25 21 H 0.000000 22 H 1.800677 0.000000 23 O 5.337535 5.190134 0.000000 24 H 5.747594 5.639904 0.963346 0.000000 25 H 5.044184 5.397941 1.724200 2.319654 0.000000 26 O 4.978824 5.596189 2.701122 3.270500 0.985955 27 H 5.713067 6.241597 3.132034 3.780963 1.545404 28 H 3.473257 4.194429 3.400405 4.094179 2.204392 26 27 28 26 O 0.000000 27 H 0.963088 0.000000 28 H 1.757564 2.295195 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9091694 0.6741806 0.5772465 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 619.6834690497 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 619.6652176551 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6394 LenP2D= 16516. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 2.89D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= -0.000246 -0.000147 -0.000243 Rot= 1.000000 -0.000092 -0.000129 0.000065 Ang= -0.02 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13091763. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 2067. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 2087 1821. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 2067. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1505 1136. Error on total polarization charges = 0.00752 SCF Done: E(RwB97XD) = -576.904946056 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6394 LenP2D= 16516. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004799 0.000012287 -0.000020004 2 8 -0.000000364 -0.000004563 -0.000005257 3 6 -0.000000987 -0.000002209 -0.000003566 4 1 -0.000001404 -0.000004737 -0.000006809 5 1 -0.000002166 -0.000003057 -0.000000960 6 1 0.000002820 -0.000004056 -0.000002888 7 6 0.000003020 0.000010144 -0.000003583 8 1 -0.000001337 0.000012981 0.000021279 9 1 -0.000003099 -0.000021978 0.000010854 10 1 -0.000009014 0.000000948 -0.000007428 11 8 -0.000005024 -0.000005889 0.000005595 12 1 -0.000002028 -0.000001300 0.000007368 13 1 -0.000003096 -0.000003234 -0.000004896 14 8 0.000008583 0.000005320 0.000008286 15 6 0.000006043 0.000001355 0.000001918 16 1 0.000005419 0.000003676 0.000000227 17 1 0.000005274 0.000003844 0.000001869 18 1 0.000004169 0.000002677 0.000000277 19 6 0.000014421 -0.000367507 -0.000038273 20 1 0.000020683 0.000180830 0.000450937 21 1 -0.000385015 0.000140344 -0.000217611 22 1 0.000339668 0.000037183 -0.000220457 23 8 -0.000002011 -0.000001326 0.000007829 24 1 -0.000003704 -0.000000276 0.000007502 25 1 0.000005497 -0.000000536 0.000007856 26 8 -0.000001005 0.000005043 -0.000003327 27 1 0.000005329 0.000001358 0.000002175 28 1 0.000004127 0.000002680 0.000001088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000450937 RMS 0.000094928 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 40 Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09862 NET REACTION COORDINATE UP TO THIS POINT = 5.88318 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.745980 -0.745327 -0.815195 2 8 0 2.795634 -0.576042 -0.460558 3 6 0 2.759731 0.827135 -0.581888 4 1 0 3.739697 1.289814 -0.365035 5 1 0 2.441220 1.152762 -1.588457 6 1 0 2.025195 1.208588 0.141661 7 6 0 -0.433124 -0.280580 -1.379066 8 1 0 -0.432258 -0.501416 -2.459594 9 1 0 -0.322406 0.800966 -1.242451 10 1 0 0.425572 -0.802886 -0.935803 11 8 0 -2.654716 0.035771 -0.578716 12 1 0 -2.264142 1.743416 -0.537899 13 1 0 3.361385 -0.929518 -1.153635 14 8 0 -0.622999 -0.564638 1.766338 15 6 0 0.560153 -1.244113 2.083906 16 1 0 0.973351 -0.942308 3.066501 17 1 0 0.339894 -2.322275 2.143437 18 1 0 1.351891 -1.105871 1.325534 19 6 0 -1.932912 -2.225216 -0.639453 20 1 0 -1.808071 -2.730484 -1.610591 21 1 0 -1.157582 -2.611068 0.037702 22 1 0 -2.929015 -2.439833 -0.232709 23 8 0 -1.902223 2.648502 -0.403102 24 1 0 -1.667894 2.954511 -1.285993 25 1 0 -0.592268 2.356888 0.679237 26 8 0 0.094153 2.035625 1.309906 27 1 0 -0.007351 2.590531 2.090491 28 1 0 -0.394936 0.377067 1.625432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.558583 0.000000 3 C 4.777918 1.408870 0.000000 4 H 5.868312 2.093274 1.105183 0.000000 5 H 4.661900 2.094404 1.104836 1.789298 0.000000 6 H 4.353747 2.034981 1.099351 1.789652 1.780308 7 C 1.502509 3.369841 3.472297 4.572399 3.218721 8 H 2.118822 3.797499 3.934415 5.000089 3.428128 9 H 2.144792 3.497096 3.152237 4.184437 2.807331 10 H 2.175660 2.427861 2.868889 3.960883 2.883288 11 O 1.221408 5.485854 5.471974 6.519724 5.313738 12 H 2.557191 5.566614 5.106937 6.023431 4.857260 13 H 5.121879 0.961965 1.942863 2.385466 2.317685 14 O 2.821001 4.079981 4.346731 5.197582 4.857319 15 C 3.737890 3.452244 4.029227 4.746324 4.771757 16 H 4.743535 3.986855 4.430895 4.940696 5.311553 17 H 3.948561 3.982559 4.816824 5.558621 5.515295 18 H 3.782792 2.356955 3.058887 3.781394 3.844399 19 C 1.501966 5.011081 5.598309 6.679015 5.607529 20 H 2.139477 5.211362 5.880450 6.963615 5.756436 21 H 2.134160 4.474093 5.248855 6.273947 5.455473 22 H 2.147141 6.024719 6.569387 7.641956 6.601834 23 O 3.422324 5.698319 5.008309 5.803339 4.744238 24 H 3.730489 5.750585 4.962394 5.732488 4.496955 25 H 3.631544 4.623752 3.894416 4.582038 3.974217 26 O 3.954217 4.153714 3.484916 4.080643 3.832581 27 H 4.753292 4.938801 4.231775 4.664958 4.647293 28 H 3.006949 3.929313 3.876434 4.678702 4.355979 6 7 8 9 10 6 H 0.000000 7 C 3.251702 0.000000 8 H 3.966071 1.102864 0.000000 9 H 2.755567 1.095749 1.785974 0.000000 10 H 2.786709 1.098473 1.774456 1.796063 0.000000 11 O 4.878116 2.382459 2.960674 2.542781 3.212325 12 H 4.375643 2.856003 3.476778 2.270450 3.725123 13 H 2.834554 3.856195 4.034914 4.070968 2.946606 14 O 3.577268 3.163908 4.230707 3.317837 2.908235 15 C 3.454621 3.729232 4.709551 4.003237 3.054740 16 H 3.779871 4.709472 5.719078 4.825460 4.042022 17 H 4.394808 4.144165 5.009954 4.653763 3.434764 18 H 2.685445 3.343987 4.227973 3.610242 2.462421 19 C 5.297902 2.564762 2.921705 3.480678 2.770072 20 H 5.768934 2.818885 2.753617 3.848878 3.026571 21 H 4.972992 2.821922 3.348614 3.738755 2.592993 22 H 6.164035 3.493706 3.866558 4.279810 3.798315 23 O 4.218380 3.419105 4.038804 2.571715 4.196960 24 H 4.327280 3.463977 3.853254 2.539683 4.315468 25 H 2.908383 3.349355 4.248266 2.487288 3.691682 26 O 2.403687 3.587952 4.574146 2.865733 3.634582 27 H 3.136710 4.523538 5.517605 3.796091 4.567402 28 H 2.958046 3.075868 4.178583 2.899948 2.936911 11 12 13 14 15 11 O 0.000000 12 H 1.752217 0.000000 13 H 6.120114 6.258615 0.000000 14 O 3.160323 3.651024 4.953252 0.000000 15 C 4.366124 4.876047 4.292732 1.400851 0.000000 16 H 5.235181 5.539510 4.848961 2.093177 1.107841 17 H 4.683822 5.522718 4.684001 2.039278 1.102040 18 H 4.580657 4.966540 3.196161 2.094620 1.105028 19 C 2.374185 3.983726 5.474742 3.203315 3.820291 20 H 3.071440 4.623251 5.493228 4.183172 4.633259 21 H 3.102764 4.529606 4.966685 2.731636 3.001022 22 H 2.514673 4.246737 6.534393 3.581935 4.355542 23 O 2.724600 0.984040 6.408674 4.082543 5.234592 24 H 3.161186 1.543343 6.355852 4.774196 5.826564 25 H 3.350182 2.157065 5.458137 3.117379 4.033407 26 O 3.888777 3.010203 5.053308 2.735692 3.401898 27 H 4.545328 3.566391 5.853502 3.230974 3.876415 28 H 3.175115 3.168728 4.851837 0.979121 1.936651 16 17 18 19 20 16 H 0.000000 17 H 1.776970 0.000000 18 H 1.789137 1.781219 0.000000 19 C 4.881221 3.594377 3.987988 0.000000 20 H 5.727920 4.344319 4.609290 1.101812 0.000000 21 H 4.061928 2.599991 3.197122 1.099345 1.776025 22 H 5.325019 4.042976 4.746971 1.097143 1.799875 23 O 5.762030 6.018353 5.260491 4.879542 5.513654 24 H 6.411363 6.605806 5.694373 5.226645 5.695979 25 H 4.362899 4.990729 4.023450 4.952974 5.709889 26 O 3.567451 4.443699 3.383954 5.105268 5.904536 27 H 3.794117 4.925347 4.011993 5.861042 6.727095 28 H 2.385297 2.845128 2.310941 3.777162 4.703793 21 22 23 24 25 21 H 0.000000 22 H 1.800117 0.000000 23 O 5.330279 5.193697 0.000000 24 H 5.743541 5.639041 0.963352 0.000000 25 H 5.041005 5.413000 1.724088 2.318675 0.000000 26 O 4.977660 5.616844 2.701024 3.269228 0.985965 27 H 5.709082 6.264020 3.132397 3.780282 1.545431 28 H 3.468641 4.220092 3.397982 4.091458 2.203160 26 27 28 26 O 0.000000 27 H 0.963087 0.000000 28 H 1.757720 2.294760 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9087684 0.6735171 0.5769001 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 619.5424763878 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 619.5242312467 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6394 LenP2D= 16514. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 2.89D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= -0.000299 -0.000207 -0.000323 Rot= 1.000000 -0.000081 -0.000138 0.000045 Ang= -0.02 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13066707. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 2084. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 2063 1482. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 2084. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2075 1503. Error on total polarization charges = 0.00752 SCF Done: E(RwB97XD) = -576.904958439 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6394 LenP2D= 16514. LDataN: DoStor=T MaxTD1= 5 Len= 102 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 29 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=733301585. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 81 vectors produced by pass 0 Test12= 9.41D-15 1.15D-09 XBig12= 9.76D-02 7.38D-02. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.41D-15 1.15D-09 XBig12= 2.63D-02 8.15D-02. 81 vectors produced by pass 2 Test12= 9.41D-15 1.15D-09 XBig12= 4.79D-04 4.31D-03. 81 vectors produced by pass 3 Test12= 9.41D-15 1.15D-09 XBig12= 3.26D-06 2.01D-04. 81 vectors produced by pass 4 Test12= 9.41D-15 1.15D-09 XBig12= 1.66D-08 1.05D-05. 81 vectors produced by pass 5 Test12= 9.41D-15 1.15D-09 XBig12= 7.80D-11 7.08D-07. 53 vectors produced by pass 6 Test12= 9.41D-15 1.15D-09 XBig12= 3.16D-13 4.69D-08. 5 vectors produced by pass 7 Test12= 9.41D-15 1.15D-09 XBig12= 1.16D-15 2.85D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 544 with 87 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6394 LenP2D= 16514. LDataN: DoStor=T MaxTD1= 6 Len= 172 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004867 0.000013304 -0.000022859 2 8 -0.000000741 -0.000003129 -0.000005727 3 6 -0.000000448 -0.000001757 -0.000003485 4 1 -0.000001543 -0.000004815 -0.000004396 5 1 -0.000000107 -0.000001673 -0.000000562 6 1 0.000001814 -0.000003672 -0.000003488 7 6 0.000006898 0.000014146 -0.000010829 8 1 -0.000000404 0.000012160 0.000034642 9 1 -0.000005823 -0.000035602 0.000004087 10 1 -0.000013465 0.000008833 -0.000011166 11 8 -0.000004206 -0.000005030 0.000006442 12 1 -0.000001933 -0.000000322 0.000007042 13 1 -0.000002120 -0.000002449 -0.000005353 14 8 0.000006808 -0.000003031 0.000005104 15 6 0.000006023 -0.000000048 0.000001528 16 1 0.000005970 0.000003148 -0.000001359 17 1 0.000005592 0.000003609 0.000002281 18 1 0.000003501 0.000001437 -0.000001342 19 6 0.000013127 -0.000329854 -0.000026357 20 1 0.000017650 0.000161068 0.000403575 21 1 -0.000347534 0.000136296 -0.000192699 22 1 0.000310192 0.000034455 -0.000194478 23 8 -0.000002136 -0.000001449 0.000007038 24 1 -0.000004328 -0.000000139 0.000007597 25 1 0.000007346 -0.000002214 0.000009297 26 8 -0.000003924 0.000004835 -0.000006032 27 1 0.000005216 0.000000513 0.000000986 28 1 0.000003444 0.000001381 0.000000511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000403575 RMS 0.000085607 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 40 Point Number: 60 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09853 NET REACTION COORDINATE UP TO THIS POINT = 5.98171 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.748386 -0.745496 -0.817719 2 8 0 2.794805 -0.577437 -0.462766 3 6 0 2.759471 0.825821 -0.583230 4 1 0 3.739709 1.287957 -0.366451 5 1 0 2.440733 1.152212 -1.589477 6 1 0 2.025394 1.207171 0.140837 7 6 0 -0.434508 -0.280180 -1.378537 8 1 0 -0.432714 -0.497587 -2.459713 9 1 0 -0.322750 0.800741 -1.238300 10 1 0 0.423139 -0.804915 -0.936109 11 8 0 -2.656844 0.035473 -0.579859 12 1 0 -2.265394 1.743116 -0.535595 13 1 0 3.360565 -0.930693 -1.155948 14 8 0 -0.620674 -0.563873 1.768319 15 6 0 0.562906 -1.243115 2.084811 16 1 0 0.976939 -0.941277 3.067044 17 1 0 0.342917 -2.321338 2.144462 18 1 0 1.353885 -1.104803 1.325675 19 6 0 -1.934850 -2.225482 -0.642878 20 1 0 -1.780636 -2.735669 -1.606726 21 1 0 -1.176412 -2.602753 0.057771 22 1 0 -2.939822 -2.442731 -0.260666 23 8 0 -1.903384 2.648051 -0.400163 24 1 0 -1.669606 2.954783 -1.282952 25 1 0 -0.592116 2.357162 0.680644 26 8 0 0.095603 2.036325 1.310103 27 1 0 -0.005173 2.590834 2.091063 28 1 0 -0.392797 0.377705 1.626361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.560134 0.000000 3 C 4.779624 1.408863 0.000000 4 H 5.870073 2.093278 1.105182 0.000000 5 H 4.663220 2.094404 1.104834 1.789290 0.000000 6 H 4.355819 2.034983 1.099350 1.789620 1.780312 7 C 1.502435 3.369787 3.472356 4.572468 3.219201 8 H 2.118631 3.796189 3.932257 4.997902 3.425761 9 H 2.144802 3.495709 3.151164 4.183428 2.807792 10 H 2.175562 2.429115 2.870936 3.962860 2.885813 11 O 1.221387 5.487244 5.473676 6.521514 5.315235 12 H 2.557358 5.567395 5.108128 6.024703 4.858752 13 H 5.123484 0.961964 1.942849 2.385259 2.317872 14 O 2.827068 4.079635 4.345851 5.196100 4.857155 15 C 3.743578 3.451761 4.027883 4.744164 4.771186 16 H 4.749432 3.987051 4.429961 4.938752 5.311174 17 H 3.953649 3.981279 4.815044 5.556068 5.514406 18 H 3.787786 2.356457 3.057270 3.778987 3.843626 19 C 1.501898 5.011800 5.599167 6.679917 5.608083 20 H 2.141113 5.186644 5.860404 6.942770 5.738978 21 H 2.131441 4.488143 5.259009 6.283775 5.467807 22 H 2.147192 6.033748 6.577950 7.651493 6.606037 23 O 3.422651 5.699182 5.009616 5.804781 4.745877 24 H 3.730243 5.751543 4.963750 5.734018 4.498678 25 H 3.634355 4.624985 3.895576 4.583046 3.975364 26 O 3.958086 4.154577 3.485143 4.080490 3.832604 27 H 4.757194 4.939621 4.232065 4.664869 4.647414 28 H 3.012097 3.929066 3.875551 4.677335 4.355498 6 7 8 9 10 6 H 0.000000 7 C 3.251435 0.000000 8 H 3.963755 1.102819 0.000000 9 H 2.753359 1.095695 1.785944 0.000000 10 H 2.788463 1.098475 1.774346 1.796051 0.000000 11 O 4.880126 2.382499 2.960534 2.543064 3.212392 12 H 4.376718 2.855945 3.475873 2.270623 3.725732 13 H 2.834571 3.856851 4.034396 4.070806 2.948326 14 O 3.575888 3.165098 4.232727 3.315221 2.908879 15 C 3.452798 3.730531 4.711663 4.000600 3.055735 16 H 3.778595 4.710883 5.720928 4.822842 4.043578 17 H 4.392678 4.145146 5.012594 4.651190 3.434515 18 H 2.683280 3.345313 4.229634 3.607793 2.464120 19 C 5.299137 2.564453 2.922828 3.480147 2.768413 20 H 5.752029 2.809547 2.748362 3.842833 3.005689 21 H 4.977347 2.829796 3.364898 3.740629 2.603571 22 H 6.175464 3.493259 3.860697 4.280764 3.801075 23 O 4.219492 3.418969 4.037283 2.571660 4.197966 24 H 4.328319 3.464042 3.851431 2.540848 4.316851 25 H 2.909507 3.349723 4.246980 2.485428 3.693692 26 O 2.403908 3.588314 4.572891 2.862873 3.636673 27 H 3.137054 4.523845 5.516402 3.793408 4.569281 28 H 2.956763 3.076356 4.178962 2.896575 2.937787 11 12 13 14 15 11 O 0.000000 12 H 1.752494 0.000000 13 H 6.121648 6.259833 0.000000 14 O 3.165303 3.651756 4.953399 0.000000 15 C 4.370589 4.876821 4.292671 1.400857 0.000000 16 H 5.240069 5.540550 4.849273 2.093201 1.107840 17 H 4.687756 5.523204 4.683246 2.039284 1.102052 18 H 4.584456 4.967308 3.196175 2.094618 1.105019 19 C 2.374272 3.983784 5.475505 3.209653 3.826764 20 H 3.082439 4.630532 5.467458 4.177696 4.620320 21 H 3.091681 4.519351 4.985284 2.718795 2.997120 22 H 2.514648 4.248735 6.540846 3.609062 4.382858 23 O 2.724987 0.984023 6.409975 4.082170 5.234391 24 H 3.160909 1.543258 6.357332 4.774039 5.826516 25 H 3.352940 2.157812 5.459555 3.117098 4.033331 26 O 3.892470 3.011126 5.054165 2.735698 3.401951 27 H 4.549181 3.567430 5.854265 3.230353 3.875811 28 H 3.179691 3.169388 4.851894 0.979106 1.936647 16 17 18 19 20 16 H 0.000000 17 H 1.776995 0.000000 18 H 1.789188 1.781130 0.000000 19 C 4.887865 3.600927 3.993358 0.000000 20 H 5.715609 4.330422 4.591724 1.101397 0.000000 21 H 4.056247 2.596503 3.202161 1.099305 1.775755 22 H 5.354347 4.071333 4.768904 1.096928 1.800390 23 O 5.762036 6.017957 5.260440 4.879675 5.518633 24 H 6.411392 6.605669 5.694442 5.226394 5.700737 25 H 4.363088 4.990533 4.023454 4.955328 5.708027 26 O 3.567872 4.443709 3.383814 5.108803 5.899160 27 H 3.793796 4.924779 4.011307 5.864724 6.722912 28 H 2.385678 2.845090 2.310658 3.782057 4.698090 21 22 23 24 25 21 H 0.000000 22 H 1.799063 0.000000 23 O 5.320632 5.197088 0.000000 24 H 5.738203 5.638410 0.963356 0.000000 25 H 5.032904 5.425565 1.724002 2.318155 0.000000 26 O 4.970653 5.634097 2.700956 3.268556 0.985957 27 H 5.699071 6.283276 3.132520 3.779785 1.545441 28 H 3.457984 4.243002 3.397520 4.090926 2.202807 26 27 28 26 O 0.000000 27 H 0.963086 0.000000 28 H 1.757718 2.294371 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9084190 0.6729405 0.5766379 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 619.4219876427 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 619.4037503744 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6394 LenP2D= 16513. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 2.88D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= -0.000444 -0.000150 -0.000540 Rot= 1.000000 -0.000117 -0.000166 0.000039 Ang= -0.02 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13054188. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 2077. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1515 1169. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 2077. Iteration 1 A^-1*A deviation from orthogonality is 1.17D-15 for 1854 495. Error on total polarization charges = 0.00753 SCF Done: E(RwB97XD) = -576.904971944 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6394 LenP2D= 16513. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000918 0.000004747 -0.000012627 2 8 -0.000002189 -0.000003256 -0.000005523 3 6 -0.000001068 -0.000003253 -0.000003846 4 1 -0.000000423 -0.000004381 -0.000004181 5 1 -0.000001708 -0.000001674 -0.000002670 6 1 0.000000259 -0.000003551 -0.000002491 7 6 -0.000001869 0.000003695 0.000001599 8 1 -0.000001309 0.000009792 0.000003348 9 1 -0.000000813 -0.000005370 0.000010605 10 1 -0.000006209 -0.000004322 -0.000002289 11 8 -0.000007485 -0.000004926 -0.000001175 12 1 -0.000002976 -0.000000773 0.000005267 13 1 -0.000002116 -0.000002880 -0.000005752 14 8 0.000006074 -0.000005323 0.000003100 15 6 0.000009128 0.000002281 0.000003669 16 1 0.000008655 0.000003471 0.000001264 17 1 0.000008161 0.000003508 0.000002491 18 1 0.000005187 0.000003621 0.000001001 19 6 0.000034799 -0.000214558 -0.000015396 20 1 0.000024100 0.000098192 0.000259201 21 1 -0.000243753 0.000106060 -0.000113236 22 1 0.000167863 0.000013051 -0.000141257 23 8 -0.000002997 -0.000001861 0.000006232 24 1 -0.000004133 0.000000168 0.000007229 25 1 0.000001083 0.000000547 0.000003889 26 8 0.000002392 0.000002615 -0.000000391 27 1 0.000005320 0.000001553 0.000000664 28 1 0.000005109 0.000002824 0.000001275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259201 RMS 0.000055432 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 40 Point Number: 61 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09872 NET REACTION COORDINATE UP TO THIS POINT = 6.08044 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.750879 -0.745750 -0.820437 2 8 0 2.793945 -0.578921 -0.464975 3 6 0 2.759021 0.824407 -0.584634 4 1 0 3.739487 1.286118 -0.367973 5 1 0 2.439988 1.151484 -1.590566 6 1 0 2.025383 1.205606 0.139960 7 6 0 -0.435839 -0.279951 -1.377966 8 1 0 -0.433228 -0.493296 -2.459965 9 1 0 -0.322745 0.800283 -1.233531 10 1 0 0.420621 -0.807601 -0.936641 11 8 0 -2.659122 0.035149 -0.581608 12 1 0 -2.266751 1.742742 -0.533828 13 1 0 3.359803 -0.931920 -1.158206 14 8 0 -0.618027 -0.563332 1.770143 15 6 0 0.566184 -1.241807 2.085991 16 1 0 0.980601 -0.939703 3.067982 17 1 0 0.346921 -2.320185 2.145736 18 1 0 1.356567 -1.103126 1.326323 19 6 0 -1.936948 -2.225771 -0.646100 20 1 0 -1.753548 -2.741137 -1.602339 21 1 0 -1.195561 -2.594119 0.078072 22 1 0 -2.950714 -2.445532 -0.288403 23 8 0 -1.904656 2.647507 -0.397601 24 1 0 -1.671138 2.954990 -1.280203 25 1 0 -0.592263 2.357389 0.681927 26 8 0 0.096756 2.037010 1.310203 27 1 0 -0.003190 2.591256 2.091455 28 1 0 -0.390667 0.378208 1.627184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.561755 0.000000 3 C 4.781234 1.408853 0.000000 4 H 5.871740 2.093282 1.105184 0.000000 5 H 4.664329 2.094407 1.104834 1.789289 0.000000 6 H 4.357787 2.034986 1.099352 1.789589 1.780322 7 C 1.502377 3.369635 3.472192 4.572309 3.219408 8 H 2.118487 3.794992 3.929843 4.995428 3.422942 9 H 2.144861 3.493800 3.149434 4.181741 2.807759 10 H 2.175486 2.430521 2.873235 3.965087 2.888508 11 O 1.221371 5.488773 5.475328 6.523248 5.316496 12 H 2.557510 5.568258 5.109237 6.025853 4.860007 13 H 5.125214 0.961964 1.942836 2.385021 2.318096 14 O 2.833326 4.078915 4.344566 5.194221 4.856585 15 C 3.749958 3.451052 4.026167 4.741539 4.770331 16 H 4.755881 3.987501 4.429048 4.936751 5.310832 17 H 3.959520 3.979414 4.812651 5.552806 5.513018 18 H 3.793748 2.355757 3.055163 3.775901 3.842565 19 C 1.501825 5.012611 5.599955 6.680766 5.608515 20 H 2.143116 5.162215 5.840558 6.922130 5.721747 21 H 2.128888 4.502452 5.269176 6.293638 5.480064 22 H 2.147539 6.042890 6.586451 7.660962 6.610130 23 O 3.422956 5.700107 5.010844 5.806083 4.747334 24 H 3.730042 5.752398 4.964827 5.735168 4.500035 25 H 3.637164 4.626413 3.896834 4.584099 3.976553 26 O 3.961962 4.155620 3.485466 4.080392 3.832669 27 H 4.761213 4.940579 4.232378 4.664740 4.647509 28 H 3.017334 3.928737 3.874502 4.675802 4.354822 6 7 8 9 10 6 H 0.000000 7 C 3.250937 0.000000 8 H 3.961142 1.102834 0.000000 9 H 2.750358 1.095699 1.785972 0.000000 10 H 2.790580 1.098502 1.774362 1.796115 0.000000 11 O 4.882133 2.382533 2.960082 2.543441 3.212646 12 H 4.377775 2.855887 3.474431 2.270896 3.726724 13 H 2.834595 3.857493 4.034111 4.070302 2.950142 14 O 3.574109 3.166084 4.234722 3.311902 2.909491 15 C 3.450526 3.732053 4.714320 3.997444 3.057128 16 H 3.777199 4.712540 5.723319 4.819676 4.045743 17 H 4.389940 4.146293 5.015838 4.648141 3.434296 18 H 2.680488 3.347166 4.232167 3.604984 2.466645 19 C 5.300217 2.564210 2.924508 3.479616 2.766541 20 H 5.735216 2.800739 2.744368 3.837300 2.984749 21 H 4.981587 2.837710 3.381750 3.742201 2.614064 22 H 6.186748 3.493063 3.855469 4.281916 3.803804 23 O 4.220575 3.418852 4.035231 2.571664 4.199434 24 H 4.329142 3.464153 3.849017 2.542263 4.318631 25 H 2.910739 3.350103 4.245372 2.483183 3.696331 26 O 2.404226 3.588624 4.571379 2.859381 3.639370 27 H 3.137430 4.524147 5.514964 3.790150 4.571785 28 H 2.955286 3.076709 4.179248 2.892481 2.938968 11 12 13 14 15 11 O 0.000000 12 H 1.752744 0.000000 13 H 6.123328 6.261132 0.000000 14 O 3.170959 3.653019 4.953203 0.000000 15 C 4.375992 4.878167 4.292453 1.400873 0.000000 16 H 5.245706 5.542006 4.849879 2.093240 1.107842 17 H 4.692792 5.524375 4.681962 2.039296 1.102064 18 H 4.589296 4.968658 3.196115 2.094607 1.105004 19 C 2.374333 3.983776 5.476483 3.215818 3.833820 20 H 3.093496 4.637916 5.442139 4.172035 4.607920 21 H 3.080623 4.508906 5.004260 2.705687 2.994032 22 H 2.514911 4.250845 6.547534 3.636168 4.410814 23 O 2.725342 0.984007 6.411345 4.082158 5.234506 24 H 3.160635 1.543170 6.358719 4.774122 5.826661 25 H 3.355775 2.158648 5.461178 3.116968 4.033313 26 O 3.896314 3.012177 5.055202 2.735734 3.401890 27 H 4.553343 3.568725 5.855151 3.229969 3.875125 28 H 3.184704 3.170428 4.851892 0.979096 1.936626 16 17 18 19 20 16 H 0.000000 17 H 1.777025 0.000000 18 H 1.789255 1.781027 0.000000 19 C 4.894943 3.608229 3.999753 0.000000 20 H 5.703738 4.317086 4.575255 1.101649 0.000000 21 H 4.051213 2.594132 3.208512 1.099891 1.776723 22 H 5.384058 4.100627 4.791875 1.097253 1.801947 23 O 5.762208 6.017983 5.260678 4.879716 5.523740 24 H 6.411478 6.605837 5.694671 5.226186 5.705823 25 H 4.363252 4.990441 4.023474 4.957539 5.706262 26 O 3.568163 4.443630 3.383466 5.112180 5.893829 27 H 3.793300 4.924204 4.010340 5.868337 6.718801 28 H 2.386035 2.845041 2.310345 3.786755 4.692289 21 22 23 24 25 21 H 0.000000 22 H 1.799151 0.000000 23 O 5.310717 5.200501 0.000000 24 H 5.732686 5.637962 0.963360 0.000000 25 H 5.024544 5.438004 1.723928 2.317553 0.000000 26 O 4.963425 5.651178 2.700917 3.267773 0.985962 27 H 5.688899 6.302449 3.132753 3.779210 1.545468 28 H 3.447075 4.265774 3.397298 4.090514 2.202568 26 27 28 26 O 0.000000 27 H 0.963085 0.000000 28 H 1.757749 2.294182 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9080753 0.6723267 0.5763621 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 619.2896848633 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 619.2714550846 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6394 LenP2D= 16512. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 2.88D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= -0.000464 -0.000220 -0.000682 Rot= 1.000000 -0.000077 -0.000161 0.000026 Ang= -0.02 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13054188. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 2070. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 2080 1460. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 2070. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 1147 158. Error on total polarization charges = 0.00753 SCF Done: E(RwB97XD) = -576.904985117 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6394 LenP2D= 16512. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011959 0.000009411 -0.000017836 2 8 -0.000002195 -0.000003276 -0.000005881 3 6 -0.000001880 -0.000003544 -0.000004392 4 1 -0.000001021 -0.000004171 -0.000004675 5 1 -0.000002311 -0.000002002 -0.000002962 6 1 -0.000000568 -0.000004016 -0.000003084 7 6 0.000000581 0.000008080 0.000000103 8 1 -0.000000618 0.000010723 0.000009229 9 1 -0.000001106 -0.000012496 0.000010116 10 1 -0.000008653 -0.000002240 -0.000005297 11 8 -0.000011720 -0.000008179 -0.000000322 12 1 -0.000002940 -0.000000155 0.000004800 13 1 -0.000001951 -0.000002840 -0.000005970 14 8 0.000005749 -0.000012244 0.000001994 15 6 0.000011935 0.000000978 0.000004527 16 1 0.000008832 0.000004799 0.000001550 17 1 0.000010350 0.000004481 0.000002916 18 1 0.000005978 0.000004537 0.000001541 19 6 0.000082129 -0.000429364 -0.000013672 20 1 -0.000033888 0.000210679 0.000508243 21 1 -0.000438464 0.000193640 -0.000290337 22 1 0.000365451 0.000033978 -0.000206265 23 8 -0.000003134 -0.000002373 0.000005361 24 1 -0.000003693 -0.000000044 0.000006800 25 1 0.000001509 -0.000000160 0.000004527 26 8 0.000000542 0.000002098 -0.000001290 27 1 0.000004836 0.000000914 0.000000036 28 1 0.000004288 0.000002784 0.000000240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508243 RMS 0.000108502 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 40 Point Number: 62 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09936 NET REACTION COORDINATE UP TO THIS POINT = 6.17979 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.753353 -0.745816 -0.823503 2 8 0 2.793056 -0.580655 -0.467212 3 6 0 2.758413 0.822738 -0.586063 4 1 0 3.739025 1.284126 -0.369373 5 1 0 2.439192 1.150473 -1.591721 6 1 0 2.025066 1.203695 0.138960 7 6 0 -0.437076 -0.279568 -1.377544 8 1 0 -0.433548 -0.488661 -2.460383 9 1 0 -0.322576 0.799920 -1.228724 10 1 0 0.418093 -0.810278 -0.937330 11 8 0 -2.661509 0.034986 -0.584067 12 1 0 -2.268348 1.742447 -0.532651 13 1 0 3.359210 -0.933333 -1.160366 14 8 0 -0.615242 -0.563636 1.771739 15 6 0 0.570050 -1.240326 2.087508 16 1 0 0.984415 -0.937151 3.069192 17 1 0 0.352290 -2.318981 2.147811 18 1 0 1.359867 -1.101049 1.327386 19 6 0 -1.938944 -2.225787 -0.649026 20 1 0 -1.727438 -2.746542 -1.596261 21 1 0 -1.215247 -2.584596 0.097735 22 1 0 -2.960342 -2.448025 -0.315447 23 8 0 -1.906189 2.647023 -0.395441 24 1 0 -1.672612 2.955297 -1.277754 25 1 0 -0.592935 2.357301 0.683032 26 8 0 0.097251 2.037124 1.310132 27 1 0 -0.001539 2.591254 2.091611 28 1 0 -0.389028 0.378021 1.627757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.563339 0.000000 3 C 4.782549 1.408843 0.000000 4 H 5.873084 2.093284 1.105185 0.000000 5 H 4.665137 2.094408 1.104835 1.789292 0.000000 6 H 4.359287 2.034984 1.099356 1.789560 1.780334 7 C 1.502310 3.369438 3.471695 4.571801 3.219286 8 H 2.118347 3.793701 3.927016 4.992541 3.419644 9 H 2.144907 3.491855 3.147384 4.179658 2.807493 10 H 2.175383 2.431910 2.875279 3.967076 2.890953 11 O 1.221363 5.490442 5.476871 6.524821 5.317596 12 H 2.557590 5.569461 5.110483 6.027043 4.861378 13 H 5.127079 0.961963 1.942825 2.384754 2.318350 14 O 2.839677 4.077952 4.343134 5.192131 4.855986 15 C 3.757224 3.450148 4.024071 4.738304 4.769312 16 H 4.762883 3.988036 4.427773 4.934134 5.310241 17 H 3.967025 3.977117 4.809770 5.548744 5.511476 18 H 3.800612 2.354873 3.052568 3.772060 3.841286 19 C 1.501733 5.013117 5.600235 6.681094 5.608554 20 H 2.144932 5.138160 5.820921 6.901722 5.705046 21 H 2.125876 4.516796 5.278966 6.303175 5.491805 22 H 2.147663 6.050760 6.593579 7.668988 6.613095 23 O 3.423149 5.701400 5.012271 5.807461 4.749009 24 H 3.729759 5.753445 4.965906 5.736182 4.501433 25 H 3.639444 4.628130 3.898335 4.585318 3.978031 26 O 3.965083 4.156812 3.485982 4.080474 3.832961 27 H 4.764743 4.941493 4.232602 4.664423 4.647575 28 H 3.022096 3.928564 3.873649 4.674438 4.354371 6 7 8 9 10 6 H 0.000000 7 C 3.249923 0.000000 8 H 3.957959 1.102848 0.000000 9 H 2.746819 1.095697 1.785985 0.000000 10 H 2.792284 1.098524 1.774379 1.796173 0.000000 11 O 4.883916 2.382573 2.959490 2.543878 3.212976 12 H 4.378895 2.855862 3.472821 2.271322 3.727886 13 H 2.834621 3.858285 4.033955 4.069937 2.952128 14 O 3.572206 3.167083 4.236684 3.308733 2.909926 15 C 3.447775 3.734159 4.717577 3.994594 3.059032 16 H 3.775241 4.714500 5.726078 4.816402 4.048338 17 H 4.386674 4.148545 5.020266 4.645855 3.434910 18 H 2.677068 3.349698 4.235393 3.602498 2.469904 19 C 5.300533 2.564003 2.926575 3.479023 2.764490 20 H 5.718099 2.792639 2.742059 3.832247 2.964222 21 H 4.985226 2.845198 3.398230 3.743168 2.624379 22 H 6.196438 3.492438 3.850266 4.282643 3.805624 23 O 4.221794 3.418736 4.033010 2.571766 4.201055 24 H 4.329897 3.464226 3.846393 2.543747 4.320474 25 H 2.912173 3.350126 4.243343 2.480593 3.698825 26 O 2.404729 3.588338 4.569258 2.855296 3.641665 27 H 3.137721 4.523975 5.513000 3.786366 4.573948 28 H 2.953998 3.076778 4.179235 2.888234 2.939926 11 12 13 14 15 11 O 0.000000 12 H 1.752895 0.000000 13 H 6.125261 6.262846 0.000000 14 O 3.177322 3.655269 4.952795 0.000000 15 C 4.382546 4.880438 4.292125 1.400906 0.000000 16 H 5.252058 5.543824 4.850652 2.093275 1.107843 17 H 4.699713 5.527008 4.680344 2.039310 1.102067 18 H 4.595182 4.970830 3.195999 2.094592 1.104986 19 C 2.374324 3.983583 5.477439 3.221030 3.841198 20 H 3.103856 4.644876 5.417723 4.164791 4.595356 21 H 3.068996 4.497745 5.023459 2.691946 2.992248 22 H 2.515313 4.252774 6.553237 3.661524 4.438063 23 O 2.725587 0.983994 6.413149 4.083080 5.235292 24 H 3.160275 1.543077 6.360382 4.774969 5.827331 25 H 3.358227 2.159385 5.463134 3.117315 4.033362 26 O 3.899654 3.013095 5.056417 2.735814 3.401402 27 H 4.557325 3.570105 5.855997 3.229904 3.873982 28 H 3.189672 3.171887 4.852068 0.979092 1.936556 16 17 18 19 20 16 H 0.000000 17 H 1.777070 0.000000 18 H 1.789334 1.780917 0.000000 19 C 4.902219 3.616729 4.006668 0.000000 20 H 5.691616 4.304202 4.559256 1.101442 0.000000 21 H 4.047486 2.594328 3.216235 1.100060 1.777129 22 H 5.412913 4.130111 4.814296 1.097232 1.802678 23 O 5.762428 6.019140 5.261491 4.879514 5.528514 24 H 6.411466 6.607021 5.695316 5.225884 5.710992 25 H 4.362935 4.990655 4.023531 4.958913 5.703638 26 O 3.567586 4.443242 3.382695 5.114372 5.887280 27 H 3.791756 4.923288 4.008811 5.870990 6.713509 28 H 2.386160 2.844965 2.310087 3.790223 4.684925 21 22 23 24 25 21 H 0.000000 22 H 1.798534 0.000000 23 O 5.300043 5.203571 0.000000 24 H 5.726392 5.637391 0.963363 0.000000 25 H 5.015196 5.449104 1.723856 2.316892 0.000000 26 O 4.955083 5.666387 2.700875 3.266896 0.985963 27 H 5.677857 6.320030 3.133086 3.778576 1.545503 28 H 3.435215 4.286517 3.397569 4.090469 2.202642 26 27 28 26 O 0.000000 27 H 0.963084 0.000000 28 H 1.757833 2.294278 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9077905 0.6716786 0.5761079 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 619.1666460921 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 619.1484242283 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6394 LenP2D= 16510. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 2.88D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= -0.000527 -0.000375 -0.000884 Rot= 1.000000 -0.000066 -0.000145 0.000017 Ang= -0.02 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13029168. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2075. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 1327 625. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2075. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 2075 1514. Error on total polarization charges = 0.00754 SCF Done: E(RwB97XD) = -576.904999679 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6394 LenP2D= 16510. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019251 0.000013209 -0.000014037 2 8 -0.000001886 -0.000002981 -0.000006532 3 6 -0.000002435 -0.000003428 -0.000005009 4 1 -0.000001433 -0.000003435 -0.000005106 5 1 -0.000002738 -0.000001918 -0.000003662 6 1 -0.000001542 -0.000003893 -0.000003747 7 6 0.000000790 0.000009259 -0.000001920 8 1 -0.000001664 0.000009127 0.000011196 9 1 -0.000001282 -0.000013194 0.000006587 10 1 -0.000009221 0.000000677 -0.000006255 11 8 -0.000011240 -0.000008142 0.000000860 12 1 -0.000002449 0.000001627 0.000003811 13 1 -0.000001837 -0.000002353 -0.000006374 14 8 0.000015188 0.000011401 0.000023897 15 6 0.000009029 0.000000760 0.000002390 16 1 0.000008694 0.000004762 0.000000522 17 1 0.000012150 0.000004026 0.000003830 18 1 0.000006327 0.000003407 0.000000947 19 6 0.000096221 -0.000406678 0.000011795 20 1 -0.000028342 0.000203998 0.000491946 21 1 -0.000448238 0.000158902 -0.000330726 22 1 0.000345951 0.000030244 -0.000189283 23 8 -0.000003188 -0.000001778 0.000004132 24 1 -0.000002891 0.000000822 0.000005768 25 1 0.000000393 -0.000001078 0.000003843 26 8 -0.000000447 0.000000125 -0.000000576 27 1 0.000003804 -0.000001938 -0.000000907 28 1 0.000003038 -0.000001529 0.000002610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000491946 RMS 0.000106598 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 40 Point Number: 63 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09836 NET REACTION COORDINATE UP TO THIS POINT = 6.27816 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.755781 -0.746143 -0.826423 2 8 0 2.792157 -0.582457 -0.469563 3 6 0 2.757624 0.820986 -0.587734 4 1 0 3.738315 1.282192 -0.371009 5 1 0 2.438224 1.149248 -1.593164 6 1 0 2.024493 1.201680 0.137653 7 6 0 -0.438105 -0.279402 -1.376466 8 1 0 -0.433196 -0.484431 -2.460088 9 1 0 -0.322284 0.799334 -1.223352 10 1 0 0.415626 -0.813101 -0.937021 11 8 0 -2.663639 0.034603 -0.585729 12 1 0 -2.269900 1.742021 -0.531231 13 1 0 3.358648 -0.934810 -1.162606 14 8 0 -0.612042 -0.563220 1.775624 15 6 0 0.574590 -1.238228 2.090058 16 1 0 0.990019 -0.933956 3.070965 17 1 0 0.358317 -2.317131 2.151217 18 1 0 1.363081 -1.098501 1.328660 19 6 0 -1.941733 -2.226193 -0.653587 20 1 0 -1.702954 -2.750774 -1.591879 21 1 0 -1.236493 -2.577579 0.114058 22 1 0 -2.970276 -2.450982 -0.344415 23 8 0 -1.907802 2.646511 -0.393413 24 1 0 -1.674170 2.955250 -1.275553 25 1 0 -0.593671 2.357305 0.683982 26 8 0 0.097775 2.037571 1.309924 27 1 0 0.000166 2.591811 2.091470 28 1 0 -0.386991 0.378395 1.629624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.564853 0.000000 3 C 4.783690 1.408833 0.000000 4 H 5.874234 2.093285 1.105185 0.000000 5 H 4.665841 2.094409 1.104835 1.789294 0.000000 6 H 4.360496 2.034985 1.099361 1.789526 1.780350 7 C 1.502219 3.368814 3.470682 4.570777 3.218892 8 H 2.118156 3.791398 3.923156 4.988657 3.415481 9 H 2.144986 3.489597 3.144886 4.177092 2.807062 10 H 2.175252 2.433026 2.877012 3.968738 2.893482 11 O 1.221354 5.491810 5.478002 6.525917 5.318492 12 H 2.557815 5.570586 5.111507 6.027915 4.862665 13 H 5.128937 0.961963 1.942814 2.384505 2.318590 14 O 2.848200 4.077966 4.342365 5.190296 4.856479 15 C 3.765453 3.449536 4.022011 4.734820 4.768573 16 H 4.771197 3.988307 4.426096 4.930682 5.309532 17 H 3.975394 3.975068 4.806902 5.544469 5.510189 18 H 3.807340 2.354181 3.049877 3.768064 3.839969 19 C 1.501665 5.014524 5.601213 6.682182 5.608959 20 H 2.146453 5.115390 5.801942 6.882059 5.688543 21 H 2.123281 4.533337 5.291099 6.315206 5.505214 22 H 2.147977 6.059099 6.601047 7.677400 6.616109 23 O 3.423552 5.702776 5.013632 5.808658 4.750699 24 H 3.729435 5.754396 4.966787 5.736926 4.502699 25 H 3.641869 4.629979 3.899836 4.586391 3.979596 26 O 3.968464 4.158223 3.486544 4.080400 3.833372 27 H 4.768583 4.942680 4.232911 4.663975 4.647756 28 H 3.028256 3.928971 3.873135 4.673064 4.354585 6 7 8 9 10 6 H 0.000000 7 C 3.248161 0.000000 8 H 3.953664 1.102859 0.000000 9 H 2.742550 1.095687 1.786020 0.000000 10 H 2.793335 1.098546 1.774332 1.796231 0.000000 11 O 4.885073 2.382617 2.959306 2.544273 3.213080 12 H 4.379634 2.855879 3.471464 2.271762 3.728990 13 H 2.834648 3.858838 4.032912 4.069423 2.954163 14 O 3.570593 3.169617 4.240218 3.306716 2.911526 15 C 3.444888 3.736534 4.720982 3.991833 3.060916 16 H 3.772982 4.716738 5.728888 4.813273 4.050739 17 H 4.383220 4.151045 5.024880 4.643629 3.435492 18 H 2.673349 3.351552 4.237724 3.599305 2.472334 19 C 5.301634 2.563873 2.927946 3.478658 2.763024 20 H 5.701494 2.784587 2.739048 3.826922 2.944791 21 H 4.991731 2.853192 3.413618 3.745396 2.635839 22 H 6.206613 3.491816 3.844499 4.283567 3.807646 23 O 4.222857 3.418679 4.030931 2.571912 4.202707 24 H 4.330389 3.464248 3.843766 2.545249 4.322305 25 H 2.913543 3.349906 4.241037 2.477670 3.701055 26 O 2.405240 3.587788 4.566773 2.850819 3.643642 27 H 3.138115 4.523552 5.510694 3.782194 4.575784 28 H 2.952801 3.077643 4.179994 2.884588 2.941348 11 12 13 14 15 11 O 0.000000 12 H 1.753076 0.000000 13 H 6.127030 6.264552 0.000000 14 O 3.184719 3.658443 4.953550 0.000000 15 C 4.389313 4.883048 4.292186 1.400929 0.000000 16 H 5.259158 5.546507 4.851136 2.093312 1.107855 17 H 4.706777 5.529898 4.679127 2.039332 1.102065 18 H 4.600358 4.972556 3.196169 2.094615 1.104974 19 C 2.374227 3.983640 5.479125 3.230267 3.851693 20 H 3.113452 4.650980 5.394610 4.161197 4.586029 21 H 3.057768 4.488126 5.044193 2.684843 2.996407 22 H 2.516027 4.255197 6.559230 3.690458 4.468054 23 O 2.725864 0.983976 6.415062 4.084861 5.236516 24 H 3.159918 1.542995 6.361964 4.776759 5.828337 25 H 3.360339 2.159875 5.465230 3.117929 4.033576 26 O 3.902665 3.013816 5.057840 2.735841 3.401003 27 H 4.560983 3.571261 5.857087 3.229361 3.872875 28 H 3.195170 3.173975 4.852924 0.979082 1.936519 16 17 18 19 20 16 H 0.000000 17 H 1.777120 0.000000 18 H 1.789378 1.780789 0.000000 19 C 4.912976 3.628419 4.015319 0.000000 20 H 5.682873 4.295074 4.545341 1.101178 0.000000 21 H 4.049956 2.600244 3.228113 1.100052 1.777022 22 H 5.445193 4.162407 4.838013 1.097278 1.803371 23 O 5.763595 6.020647 5.262065 4.879763 5.532537 24 H 6.412180 6.608461 5.695587 5.225494 5.714858 25 H 4.363274 4.990933 4.023317 4.961332 5.701099 26 O 3.567539 4.442869 3.381759 5.118071 5.881440 27 H 3.790812 4.922353 4.007220 5.875328 6.709016 28 H 2.386606 2.844891 2.309665 3.796598 4.679908 21 22 23 24 25 21 H 0.000000 22 H 1.797840 0.000000 23 O 5.291436 5.207272 0.000000 24 H 5.721431 5.636865 0.963366 0.000000 25 H 5.009103 5.461270 1.723764 2.316203 0.000000 26 O 4.950755 5.683034 2.700835 3.265979 0.985967 27 H 5.671162 6.339308 3.133366 3.777875 1.545528 28 H 3.428757 4.309938 3.398514 4.091096 2.202961 26 27 28 26 O 0.000000 27 H 0.963080 0.000000 28 H 1.757860 2.293993 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9072024 0.6708544 0.5758149 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 618.9903789440 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 618.9721695554 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6394 LenP2D= 16507. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 2.88D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= -0.000443 -0.000303 -0.000494 Rot= 1.000000 -0.000026 -0.000171 0.000010 Ang= -0.02 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12991683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 2053. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1504 1135. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 2053. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2055 350. Error on total polarization charges = 0.00754 SCF Done: E(RwB97XD) = -576.905014123 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6394 LenP2D= 16507. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001356 0.000021673 -0.000000126 2 8 -0.000001774 -0.000002685 -0.000006343 3 6 -0.000002428 -0.000002711 -0.000005241 4 1 -0.000001507 -0.000002523 -0.000005864 5 1 -0.000003237 -0.000001831 -0.000004289 6 1 -0.000001714 -0.000003152 -0.000004235 7 6 -0.000000906 0.000003611 -0.000000953 8 1 0.000000325 0.000007130 0.000012202 9 1 -0.000002031 -0.000011899 0.000008060 10 1 -0.000008646 0.000000743 -0.000003388 11 8 -0.000007879 -0.000006095 0.000000565 12 1 -0.000002399 -0.000000558 0.000005004 13 1 -0.000002044 -0.000001926 -0.000006357 14 8 0.000012176 0.000002582 0.000008046 15 6 0.000009653 -0.000000254 0.000001997 16 1 0.000009425 0.000005826 -0.000001318 17 1 0.000012073 0.000004808 0.000006655 18 1 0.000003632 0.000002509 0.000002466 19 6 0.000022049 -0.000364113 -0.000008880 20 1 -0.000035859 0.000173363 0.000431268 21 1 -0.000369485 0.000131537 -0.000262027 22 1 0.000368616 0.000050465 -0.000184730 23 8 -0.000001870 -0.000000193 0.000005597 24 1 -0.000002398 0.000000277 0.000004913 25 1 0.000001596 -0.000001146 0.000004511 26 8 -0.000000537 -0.000000355 -0.000000989 27 1 0.000004730 -0.000000619 -0.000000733 28 1 0.000001793 -0.000004464 0.000004191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000431268 RMS 0.000094346 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 40 Point Number: 64 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09836 NET REACTION COORDINATE UP TO THIS POINT = 6.37652 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.758201 -0.746255 -0.829438 2 8 0 2.791270 -0.584214 -0.472004 3 6 0 2.756713 0.819263 -0.589628 4 1 0 3.737451 1.280399 -0.372964 5 1 0 2.437053 1.147925 -1.594846 6 1 0 2.023794 1.199693 0.136120 7 6 0 -0.439057 -0.279002 -1.375234 8 1 0 -0.432457 -0.480087 -2.459596 9 1 0 -0.321960 0.798974 -1.217862 10 1 0 0.413118 -0.815644 -0.936299 11 8 0 -2.665799 0.034378 -0.587443 12 1 0 -2.271478 1.741691 -0.529624 13 1 0 3.358048 -0.936258 -1.164969 14 8 0 -0.608863 -0.563559 1.779000 15 6 0 0.579309 -1.236264 2.092697 16 1 0 0.995689 -0.929889 3.072557 17 1 0 0.364847 -2.315417 2.155658 18 1 0 1.366436 -1.096456 1.329926 19 6 0 -1.944532 -2.226412 -0.658427 20 1 0 -1.678947 -2.754866 -1.587112 21 1 0 -1.258276 -2.570421 0.129824 22 1 0 -2.979561 -2.453495 -0.373639 23 8 0 -1.909410 2.646085 -0.391180 24 1 0 -1.675647 2.955253 -1.273140 25 1 0 -0.594464 2.357062 0.685118 26 8 0 0.098129 2.037448 1.309852 27 1 0 0.002124 2.591936 2.091420 28 1 0 -0.385330 0.378130 1.631233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.566366 0.000000 3 C 4.784642 1.408822 0.000000 4 H 5.875192 2.093287 1.105186 0.000000 5 H 4.666253 2.094409 1.104836 1.789295 0.000000 6 H 4.361479 2.034984 1.099367 1.789497 1.780366 7 C 1.502118 3.368084 3.469338 4.569408 3.218130 8 H 2.117985 3.788638 3.918660 4.984122 3.410616 9 H 2.145085 3.487365 3.142183 4.174259 2.806428 10 H 2.175054 2.434078 2.878461 3.970130 2.895790 11 O 1.221345 5.493231 5.479022 6.526881 5.319206 12 H 2.557971 5.571766 5.112453 6.028644 4.863899 13 H 5.130759 0.961962 1.942801 2.384280 2.318803 14 O 2.856274 4.077788 4.341624 5.188601 4.856914 15 C 3.773981 3.449005 4.020093 4.731484 4.767970 16 H 4.779455 3.988422 4.424063 4.926890 5.308435 17 H 3.985021 3.973563 4.804564 5.540603 5.509542 18 H 3.814296 2.353614 3.047546 3.764437 3.838979 19 C 1.501609 5.015913 5.602015 6.683123 5.609039 20 H 2.148225 5.092940 5.783118 6.862571 5.672151 21 H 2.120776 4.550389 5.303556 6.327630 5.518699 22 H 2.148056 6.066826 6.607756 7.685064 6.618254 23 O 3.423872 5.704188 5.014913 5.809687 4.752371 24 H 3.728920 5.755259 4.967440 5.737341 4.503802 25 H 3.644000 4.631764 3.901306 4.587398 3.981249 26 O 3.971338 4.159463 3.487128 4.080399 3.833938 27 H 4.772177 4.943522 4.232983 4.663259 4.647860 28 H 3.033796 3.929440 3.872887 4.672068 4.354999 6 7 8 9 10 6 H 0.000000 7 C 3.245976 0.000000 8 H 3.948742 1.102869 0.000000 9 H 2.737956 1.095677 1.786087 0.000000 10 H 2.793912 1.098567 1.774269 1.796276 0.000000 11 O 4.886081 2.382688 2.959299 2.544723 3.213093 12 H 4.380221 2.855875 3.470315 2.272225 3.729933 13 H 2.834670 3.859301 4.031387 4.068942 2.956256 14 O 3.569173 3.171592 4.243086 3.304541 2.912188 15 C 3.442182 3.738979 4.724282 3.989271 3.062573 16 H 3.770249 4.718579 5.731198 4.809663 4.052575 17 H 4.380256 4.154569 5.030377 4.642388 3.436836 18 H 2.670130 3.353495 4.239859 3.596465 2.474560 19 C 5.302557 2.563722 2.929203 3.478313 2.761519 20 H 5.684923 2.777071 2.736711 3.821980 2.925897 21 H 4.998578 2.861279 3.428785 3.747768 2.647530 22 H 6.216044 3.490813 3.838398 4.284170 3.809122 23 O 4.223764 3.418543 4.028981 2.572007 4.204147 24 H 4.330574 3.464100 3.841193 2.546579 4.323895 25 H 2.914820 3.349333 4.238500 2.474516 3.702739 26 O 2.405756 3.586669 4.563797 2.845986 3.644797 27 H 3.138262 4.522678 5.507988 3.777710 4.576855 28 H 2.951983 3.077914 4.180148 2.880707 2.941910 11 12 13 14 15 11 O 0.000000 12 H 1.753212 0.000000 13 H 6.128818 6.266310 0.000000 14 O 3.191953 3.661722 4.954013 0.000000 15 C 4.396408 4.885874 4.292293 1.400961 0.000000 16 H 5.266109 5.548642 4.851536 2.093341 1.107864 17 H 4.714971 5.533631 4.678450 2.039360 1.102057 18 H 4.605867 4.974678 3.196355 2.094625 1.104959 19 C 2.374117 3.983632 5.480733 3.238849 3.862493 20 H 3.122995 4.657081 5.371858 4.156635 4.576775 21 H 3.046402 4.478366 5.065316 2.677501 3.001594 22 H 2.516679 4.257383 6.564564 3.718322 4.497779 23 O 2.726107 0.983966 6.417012 4.086920 5.237939 24 H 3.159446 1.542907 6.363462 4.778664 5.829452 25 H 3.362246 2.160244 5.467278 3.118783 4.033734 26 O 3.905294 3.014329 5.059124 2.735905 3.400231 27 H 4.564562 3.572402 5.857854 3.229251 3.871467 28 H 3.200192 3.175871 4.853786 0.979071 1.936425 16 17 18 19 20 16 H 0.000000 17 H 1.777176 0.000000 18 H 1.789401 1.780697 0.000000 19 C 4.924034 3.641459 4.024035 0.000000 20 H 5.674216 4.287019 4.531423 1.101025 0.000000 21 H 4.053564 2.608363 3.240669 1.100286 1.777316 22 H 5.477249 4.195410 4.861212 1.097250 1.804145 23 O 5.764084 6.022884 5.263078 4.879947 5.536573 24 H 6.412133 6.610616 5.696190 5.224923 5.718746 25 H 4.362625 4.991475 4.023393 4.963469 5.698327 26 O 3.566207 4.442293 3.380882 5.121239 5.875090 27 H 3.788542 4.921159 4.005678 5.879422 6.704170 28 H 2.386533 2.844816 2.309518 3.802274 4.674062 21 22 23 24 25 21 H 0.000000 22 H 1.797211 0.000000 23 O 5.282741 5.210687 0.000000 24 H 5.716256 5.635943 0.963371 0.000000 25 H 5.002907 5.472761 1.723669 2.315505 0.000000 26 O 4.946187 5.698675 2.700771 3.265042 0.985967 27 H 5.664486 6.357935 3.133719 3.777192 1.545564 28 H 3.422019 4.332164 3.399500 4.091683 2.203416 26 27 28 26 O 0.000000 27 H 0.963079 0.000000 28 H 1.757941 2.294086 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9066820 0.6700435 0.5755455 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 618.8264517586 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 618.8082540567 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6394 LenP2D= 16507. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 2.87D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= -0.000461 -0.000391 -0.000599 Rot= 1.000000 -0.000079 -0.000177 0.000011 Ang= -0.02 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12991683. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 2062. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 2081 370. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 2062. Iteration 1 A^-1*A deviation from orthogonality is 1.52D-15 for 2080 1997. Error on total polarization charges = 0.00754 SCF Done: E(RwB97XD) = -576.905027866 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6394 LenP2D= 16507. LDataN: DoStor=T MaxTD1= 5 Len= 102 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 29 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=733301585. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 81 vectors produced by pass 0 Test12= 9.41D-15 1.15D-09 XBig12= 9.77D-02 7.77D-02. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.41D-15 1.15D-09 XBig12= 2.64D-02 8.23D-02. 81 vectors produced by pass 2 Test12= 9.41D-15 1.15D-09 XBig12= 4.81D-04 4.32D-03. 81 vectors produced by pass 3 Test12= 9.41D-15 1.15D-09 XBig12= 3.29D-06 2.06D-04. 81 vectors produced by pass 4 Test12= 9.41D-15 1.15D-09 XBig12= 1.66D-08 1.09D-05. 81 vectors produced by pass 5 Test12= 9.41D-15 1.15D-09 XBig12= 7.80D-11 7.13D-07. 52 vectors produced by pass 6 Test12= 9.41D-15 1.15D-09 XBig12= 3.17D-13 4.97D-08. 5 vectors produced by pass 7 Test12= 9.41D-15 1.15D-09 XBig12= 1.16D-15 2.91D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 543 with 87 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6394 LenP2D= 16507. LDataN: DoStor=T MaxTD1= 6 Len= 172 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014136 0.000016922 -0.000000559 2 8 -0.000001664 -0.000002389 -0.000006107 3 6 -0.000002080 -0.000001925 -0.000005323 4 1 -0.000001578 -0.000001806 -0.000006503 5 1 -0.000003598 -0.000001614 -0.000004740 6 1 -0.000001342 -0.000002573 -0.000004435 7 6 -0.000000880 0.000004788 -0.000001088 8 1 0.000000306 0.000006135 0.000011800 9 1 -0.000003088 -0.000010562 0.000006354 10 1 -0.000008496 0.000001655 -0.000002486 11 8 -0.000008433 -0.000007191 0.000001160 12 1 -0.000001909 0.000000712 0.000005134 13 1 -0.000002101 -0.000001533 -0.000006530 14 8 0.000001511 -0.000015072 -0.000004964 15 6 0.000009556 -0.000001968 0.000004137 16 1 0.000007608 0.000005389 -0.000003454 17 1 0.000011481 0.000006413 0.000006892 18 1 0.000003567 0.000000629 0.000001340 19 6 0.000074135 -0.000378198 0.000029433 20 1 -0.000056096 0.000185798 0.000434518 21 1 -0.000376624 0.000166349 -0.000296840 22 1 0.000342763 0.000039364 -0.000173476 23 8 -0.000002095 -0.000000675 0.000005301 24 1 -0.000002218 0.000000644 0.000005316 25 1 0.000000634 -0.000001159 0.000003874 26 8 -0.000000044 -0.000000862 0.000002134 27 1 0.000004874 -0.000003285 -0.000002513 28 1 0.000001676 -0.000003984 0.000001625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000434518 RMS 0.000096659 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 40 Point Number: 65 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09861 NET REACTION COORDINATE UP TO THIS POINT = 6.47513 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.759999 -0.745544 -0.832017 2 8 0 2.790520 -0.585025 -0.474281 3 6 0 2.755955 0.818471 -0.591632 4 1 0 3.736812 1.279549 -0.375375 5 1 0 2.435799 1.147330 -1.596629 6 1 0 2.023412 1.198775 0.134565 7 6 0 -0.439913 -0.278020 -1.374992 8 1 0 -0.432002 -0.477121 -2.459706 9 1 0 -0.322060 0.799509 -1.215299 10 1 0 0.411155 -0.816407 -0.935999 11 8 0 -2.667573 0.034922 -0.589370 12 1 0 -2.272657 1.742066 -0.528619 13 1 0 3.357195 -0.936936 -1.167397 14 8 0 -0.607117 -0.565969 1.780194 15 6 0 0.582508 -1.236238 2.093816 16 1 0 0.999071 -0.927871 3.072955 17 1 0 0.369937 -2.315666 2.158216 18 1 0 1.368739 -1.096028 1.330211 19 6 0 -1.945725 -2.225588 -0.660198 20 1 0 -1.652672 -2.759498 -1.576846 21 1 0 -1.279597 -2.559067 0.149359 22 1 0 -2.986395 -2.455395 -0.400183 23 8 0 -1.910331 2.646221 -0.389331 24 1 0 -1.676400 2.956010 -1.271033 25 1 0 -0.595072 2.355954 0.686181 26 8 0 0.097889 2.035462 1.310052 27 1 0 0.003694 2.590125 2.091712 28 1 0 -0.385176 0.375980 1.631644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.567380 0.000000 3 C 4.785161 1.408818 0.000000 4 H 5.875751 2.093295 1.105187 0.000000 5 H 4.666082 2.094408 1.104837 1.789295 0.000000 6 H 4.362208 2.034968 1.099370 1.789498 1.780377 7 C 1.502007 3.367675 3.468360 4.568401 3.217214 8 H 2.117782 3.786583 3.915524 4.980897 3.407055 9 H 2.145172 3.486287 3.140620 4.172571 2.805740 10 H 2.174797 2.434769 2.879150 3.970809 2.896874 11 O 1.221350 5.494393 5.479837 6.527712 5.319438 12 H 2.557943 5.572618 5.113114 6.029189 4.864557 13 H 5.131742 0.961963 1.942794 2.384159 2.318917 14 O 2.860949 4.077617 4.341945 5.188654 4.857743 15 C 3.780029 3.448843 4.019619 4.730298 4.768172 16 H 4.784821 3.988698 4.423297 4.925333 5.308075 17 H 3.992919 3.972956 4.803911 5.538998 5.509899 18 H 3.819302 2.353461 3.046828 3.762999 3.838966 19 C 1.501515 5.015778 5.601499 6.682689 5.608139 20 H 2.149954 5.068130 5.762682 6.841343 5.655023 21 H 2.117251 4.566357 5.314368 6.338349 5.530824 22 H 2.148050 6.072605 6.612824 7.691029 6.619010 23 O 3.423834 5.704925 5.015558 5.810181 4.753219 24 H 3.728434 5.755616 4.967537 5.737210 4.504166 25 H 3.644348 4.632307 3.902057 4.588112 3.982233 26 O 3.971675 4.159454 3.487518 4.080910 3.834500 27 H 4.773415 4.942904 4.232498 4.662649 4.647650 28 H 3.036046 3.929821 3.873689 4.672831 4.355988 6 7 8 9 10 6 H 0.000000 7 C 3.244636 0.000000 8 H 3.945622 1.102864 0.000000 9 H 2.735468 1.095656 1.786175 0.000000 10 H 2.794001 1.098586 1.774179 1.796329 0.000000 11 O 4.887123 2.382772 2.959413 2.545155 3.213017 12 H 4.380774 2.855879 3.470144 2.272613 3.730226 13 H 2.834669 3.859442 4.029827 4.068716 2.957571 14 O 3.569608 3.172707 4.244445 3.304356 2.911581 15 C 3.441535 3.741144 4.726527 3.989080 3.063561 16 H 3.769089 4.719875 5.732494 4.808155 4.053367 17 H 4.379548 4.158295 5.034735 4.643682 3.438553 18 H 2.669136 3.355367 4.241366 3.596037 2.476059 19 C 5.302071 2.563478 2.930312 3.477879 2.759844 20 H 5.666609 2.769343 2.734725 3.816776 2.906143 21 H 5.003145 2.869127 3.443855 3.749560 2.659606 22 H 6.223912 3.489381 3.831466 4.284565 3.810082 23 O 4.224204 3.418310 4.028297 2.571998 4.204514 24 H 4.330379 3.463908 3.840294 2.547123 4.324496 25 H 2.915442 3.348184 4.236687 2.472384 3.702410 26 O 2.406128 3.584814 4.561243 2.842768 3.643630 27 H 3.137760 4.521182 5.505746 3.774751 4.575754 28 H 2.952886 3.077430 4.179608 2.878966 2.940871 11 12 13 14 15 11 O 0.000000 12 H 1.753280 0.000000 13 H 6.129963 6.267401 0.000000 14 O 3.197090 3.664924 4.953956 0.000000 15 C 4.402086 4.888704 4.292316 1.401009 0.000000 16 H 5.271041 5.550144 4.851950 2.093333 1.107848 17 H 4.722389 5.537831 4.678067 2.039356 1.102043 18 H 4.610385 4.976926 3.196454 2.094625 1.104948 19 C 2.374024 3.983275 5.480769 3.240635 3.867217 20 H 3.132718 4.663394 5.346788 4.144210 4.559618 21 H 3.033311 4.466046 5.085763 2.661633 2.999704 22 H 2.517761 4.259648 6.567760 3.739644 4.521443 23 O 2.726227 0.983960 6.418039 4.089423 5.239634 24 H 3.159088 1.542841 6.364184 4.780972 5.830936 25 H 3.362957 2.160298 5.468025 3.120040 4.033854 26 O 3.906116 3.014345 5.059247 2.735967 3.398995 27 H 4.566500 3.573109 5.857297 3.229716 3.869895 28 H 3.202898 3.177344 4.854248 0.979077 1.936301 16 17 18 19 20 16 H 0.000000 17 H 1.777226 0.000000 18 H 1.789438 1.780650 0.000000 19 C 4.928724 3.648816 4.027816 0.000000 20 H 5.657495 4.270670 4.510770 1.100538 0.000000 21 H 4.049758 2.610692 3.247857 1.100144 1.777398 22 H 5.502723 4.222546 4.879481 1.097002 1.804393 23 O 5.764216 6.025774 5.264367 4.879462 5.540612 24 H 6.411935 6.613457 5.697223 5.224425 5.723733 25 H 4.361364 4.992211 4.023370 4.962613 5.692773 26 O 3.563889 4.441364 3.379600 5.120038 5.864324 27 H 3.785486 4.919892 4.003867 5.879144 6.694799 28 H 2.386115 2.844720 2.309520 3.802106 4.661779 21 22 23 24 25 21 H 0.000000 22 H 1.796081 0.000000 23 O 5.270962 5.213878 0.000000 24 H 5.708856 5.635403 0.963374 0.000000 25 H 4.991411 5.481578 1.723626 2.315172 0.000000 26 O 4.935015 5.710124 2.700718 3.264584 0.985964 27 H 5.650995 6.372397 3.134042 3.776856 1.545598 28 H 3.407588 4.348718 3.400653 4.092597 2.204145 26 27 28 26 O 0.000000 27 H 0.963077 0.000000 28 H 1.758026 2.294629 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9065325 0.6695755 0.5754837 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 618.7658785258 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 618.7476853466 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6393 LenP2D= 16507. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 2.87D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= -0.000473 -0.000466 -0.000852 Rot= 1.000000 -0.000181 -0.000139 0.000011 Ang= -0.03 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12954252. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 2073. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1522 30. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 2073. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 2052 348. Error on total polarization charges = 0.00754 SCF Done: E(RwB97XD) = -576.905042992 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6393 LenP2D= 16507. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005533 0.000008962 -0.000020737 2 8 -0.000002144 -0.000001939 -0.000006014 3 6 -0.000001953 -0.000001735 -0.000005292 4 1 -0.000001678 -0.000002125 -0.000006394 5 1 -0.000003271 -0.000001260 -0.000004572 6 1 -0.000000791 -0.000002122 -0.000004206 7 6 -0.000000959 0.000005672 0.000000696 8 1 0.000000833 0.000007665 0.000000702 9 1 -0.000001206 -0.000000017 0.000005436 10 1 -0.000006310 -0.000000637 -0.000000094 11 8 -0.000007522 -0.000003414 -0.000005719 12 1 -0.000003331 0.000001730 0.000001532 13 1 -0.000002497 -0.000001576 -0.000006381 14 8 0.000005417 -0.000013683 -0.000002923 15 6 0.000009326 -0.000001987 0.000003597 16 1 0.000008595 0.000004201 0.000000358 17 1 0.000013976 0.000001301 0.000005886 18 1 0.000005674 0.000001434 0.000001539 19 6 0.000058115 -0.000213252 0.000014230 20 1 -0.000007641 0.000104120 0.000265445 21 1 -0.000234988 0.000113047 -0.000135493 22 1 0.000172282 0.000014298 -0.000116947 23 8 -0.000003013 -0.000000050 0.000004250 24 1 -0.000001899 0.000002801 0.000005798 25 1 -0.000001975 -0.000003683 0.000003140 26 8 -0.000002124 -0.000004821 0.000001420 27 1 0.000003428 -0.000006521 -0.000000616 28 1 0.000000124 -0.000006412 0.000001360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265445 RMS 0.000055881 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 40 Point Number: 66 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09859 NET REACTION COORDINATE UP TO THIS POINT = 6.57371 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.761768 -0.744589 -0.835186 2 8 0 2.789682 -0.585699 -0.476409 3 6 0 2.755243 0.817823 -0.593434 4 1 0 3.736237 1.278745 -0.377467 5 1 0 2.434717 1.146946 -1.598226 6 1 0 2.023031 1.198020 0.133157 7 6 0 -0.440763 -0.276924 -1.375555 8 1 0 -0.431503 -0.474424 -2.460562 9 1 0 -0.322317 0.800261 -1.213980 10 1 0 0.409244 -0.816762 -0.936224 11 8 0 -2.669553 0.035759 -0.592890 12 1 0 -2.274063 1.742759 -0.528919 13 1 0 3.356294 -0.937505 -1.169632 14 8 0 -0.605378 -0.569177 1.780947 15 6 0 0.585813 -1.236674 2.094803 16 1 0 1.002013 -0.926477 3.073506 17 1 0 0.375503 -2.316482 2.160211 18 1 0 1.371404 -1.095551 1.330727 19 6 0 -1.946424 -2.224336 -0.660500 20 1 0 -1.626210 -2.764894 -1.564377 21 1 0 -1.300138 -2.545726 0.170655 22 1 0 -2.992519 -2.456805 -0.424506 23 8 0 -1.911402 2.646522 -0.388041 24 1 0 -1.676892 2.957507 -1.269171 25 1 0 -0.596266 2.354316 0.687088 26 8 0 0.096905 2.032777 1.310184 27 1 0 0.004407 2.587465 2.092029 28 1 0 -0.385296 0.373124 1.631773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.568333 0.000000 3 C 4.785705 1.408814 0.000000 4 H 5.876347 2.093301 1.105188 0.000000 5 H 4.665900 2.094406 1.104838 1.789296 0.000000 6 H 4.363040 2.034940 1.099372 1.789505 1.780388 7 C 1.501920 3.367429 3.467656 4.567671 3.216423 8 H 2.117651 3.784875 3.912981 4.978247 3.404068 9 H 2.145243 3.485604 3.139548 4.171398 2.805186 10 H 2.174560 2.435427 2.879772 3.971428 2.897747 11 O 1.221361 5.495727 5.480879 6.528825 5.319681 12 H 2.557957 5.573687 5.114058 6.030087 4.865287 13 H 5.132605 0.961963 1.942792 2.384040 2.319037 14 O 2.865687 4.077053 4.342261 5.188756 4.858608 15 C 3.786571 3.448469 4.019205 4.729125 4.768496 16 H 4.790557 3.989209 4.422991 4.924246 5.308183 17 H 4.001397 3.971855 4.803081 5.537147 5.510131 18 H 3.825065 2.353126 3.046048 3.761335 3.839036 19 C 1.501420 5.014950 5.600438 6.681641 5.607073 20 H 2.152145 5.043081 5.742450 6.820236 5.638685 21 H 2.113981 4.581159 5.323853 6.347605 5.542013 22 H 2.148275 6.077629 6.617288 7.696278 6.619632 23 O 3.423735 5.705722 5.016364 5.810917 4.754159 24 H 3.728413 5.756133 4.967765 5.737189 4.504634 25 H 3.644026 4.632716 3.902968 4.589195 3.983373 26 O 3.971276 4.159252 3.488071 4.081846 3.835220 27 H 4.773944 4.942024 4.232074 4.662372 4.647525 28 H 3.038066 3.929919 3.874570 4.673781 4.357083 6 7 8 9 10 6 H 0.000000 7 C 3.243756 0.000000 8 H 3.943245 1.102875 0.000000 9 H 2.733797 1.095657 1.786256 0.000000 10 H 2.794142 1.098612 1.774164 1.796411 0.000000 11 O 4.888592 2.382821 2.959282 2.545532 3.213045 12 H 4.381792 2.856029 3.470183 2.273087 3.730573 13 H 2.834663 3.859587 4.028442 4.068657 2.958743 14 O 3.570257 3.174274 4.246130 3.305310 2.910975 15 C 3.441132 3.744110 4.729409 3.990219 3.065066 16 H 3.768504 4.722040 5.734565 4.808119 4.054793 17 H 4.378929 4.162658 5.039443 4.646095 3.440670 18 H 2.668194 3.358283 4.243837 3.596989 2.478416 19 C 5.300847 2.563344 2.932133 3.477391 2.757981 20 H 5.648298 2.762415 2.734361 3.812250 2.886671 21 H 5.006045 2.876935 3.459498 3.750863 2.671420 22 H 6.230929 3.488242 3.825462 4.285058 3.810982 23 O 4.224875 3.418260 4.028120 2.572168 4.204788 24 H 4.330328 3.464228 3.840385 2.547868 4.325265 25 H 2.916260 3.346954 4.235165 2.470667 3.701611 26 O 2.406693 3.582876 4.558925 2.840114 3.641946 27 H 3.137289 4.519628 5.503750 3.772339 4.574163 28 H 2.954039 3.077282 4.179436 2.878320 2.939682 11 12 13 14 15 11 O 0.000000 12 H 1.753383 0.000000 13 H 6.131125 6.268592 0.000000 14 O 3.203415 3.669474 4.953426 0.000000 15 C 4.409102 4.892834 4.292039 1.401069 0.000000 16 H 5.277192 5.552924 4.852523 2.093341 1.107838 17 H 4.731275 5.543380 4.677022 2.039374 1.102040 18 H 4.616221 4.980333 3.196335 2.094621 1.104935 19 C 2.373924 3.982775 5.480325 3.240158 3.870322 20 H 3.142612 4.670206 5.321703 4.129706 4.540715 21 H 3.020325 4.452981 5.105399 2.642438 2.995458 22 H 2.519034 4.261856 6.570457 3.758405 4.543137 23 O 2.726324 0.983950 6.419093 4.092790 5.242119 24 H 3.159010 1.542790 6.365059 4.784230 5.833293 25 H 3.363417 2.160481 5.468658 3.121446 4.034128 26 O 3.906796 3.014614 5.059217 2.735869 3.397641 27 H 4.568375 3.574118 5.856534 3.230014 3.868085 28 H 3.206364 3.179927 4.854391 0.979091 1.936207 16 17 18 19 20 16 H 0.000000 17 H 1.777283 0.000000 18 H 1.789501 1.780600 0.000000 19 C 4.931584 3.654620 4.030773 0.000000 20 H 5.638909 4.252115 4.489324 1.100788 0.000000 21 H 4.043316 2.611256 3.253600 1.100817 1.778959 22 H 5.525783 4.247826 4.896701 1.097292 1.805831 23 O 5.765121 6.029505 5.266317 4.878598 5.545136 24 H 6.412543 6.617246 5.699022 5.224426 5.730235 25 H 4.360401 4.993074 4.023379 4.960139 5.686493 26 O 3.561700 4.440294 3.378047 5.116815 5.852339 27 H 3.782367 4.918440 4.001608 5.876698 6.684008 28 H 2.385830 2.844651 2.309466 3.799794 4.647839 21 22 23 24 25 21 H 0.000000 22 H 1.796185 0.000000 23 O 5.257873 5.216712 0.000000 24 H 5.700931 5.635522 0.963378 0.000000 25 H 4.977203 5.488584 1.723621 2.314851 0.000000 26 O 4.920664 5.719268 2.700731 3.264131 0.985963 27 H 5.634107 6.384290 3.134415 3.776421 1.545647 28 H 3.389909 4.362842 3.402498 4.094231 2.205009 26 27 28 26 O 0.000000 27 H 0.963077 0.000000 28 H 1.757949 2.294996 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9064340 0.6690919 0.5754478 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 618.7019782273 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 618.6837893707 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6392 LenP2D= 16506. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 2.86D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= -0.000566 -0.000539 -0.001169 Rot= 1.000000 -0.000174 -0.000089 -0.000005 Ang= -0.02 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12966723. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2066. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1503 1137. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2066. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 2038 323. Error on total polarization charges = 0.00754 SCF Done: E(RwB97XD) = -576.905055583 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6392 LenP2D= 16506. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036111 0.000010570 -0.000008383 2 8 -0.000002400 -0.000001516 -0.000006327 3 6 -0.000002038 -0.000001392 -0.000005147 4 1 -0.000001745 -0.000001935 -0.000006074 5 1 -0.000003064 -0.000000728 -0.000004566 6 1 -0.000000947 -0.000001787 -0.000004433 7 6 -0.000000745 0.000009213 -0.000001908 8 1 0.000000772 0.000005484 -0.000000211 9 1 -0.000002557 0.000000378 0.000000691 10 1 -0.000008033 0.000001436 -0.000001928 11 8 -0.000013051 -0.000008834 -0.000009270 12 1 -0.000002834 0.000005197 -0.000001082 13 1 -0.000002692 -0.000001185 -0.000006444 14 8 0.000036959 0.000045371 0.000064225 15 6 0.000002671 0.000000884 0.000000517 16 1 0.000008654 0.000001953 0.000000649 17 1 0.000015574 0.000001286 0.000004940 18 1 0.000007347 0.000001624 0.000001992 19 6 0.000151212 -0.000401262 0.000086419 20 1 -0.000092866 0.000231996 0.000511097 21 1 -0.000463495 0.000106717 -0.000481818 22 1 0.000347843 0.000025355 -0.000149025 23 8 -0.000003831 -0.000001469 0.000000846 24 1 -0.000001828 0.000003491 0.000006174 25 1 -0.000002331 -0.000005297 0.000003144 26 8 -0.000004380 -0.000004043 0.000000953 27 1 0.000001328 -0.000009388 -0.000002066 28 1 0.000000366 -0.000012119 0.000007035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000511097 RMS 0.000115877 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 40 Point Number: 67 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09942 NET REACTION COORDINATE UP TO THIS POINT = 6.67313 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.763672 -0.744814 -0.837922 2 8 0 2.788779 -0.586511 -0.478637 3 6 0 2.754400 0.816995 -0.595779 4 1 0 3.735547 1.277862 -0.380393 5 1 0 2.433339 1.146064 -1.600420 6 1 0 2.022633 1.197314 0.131205 7 6 0 -0.441034 -0.276703 -1.373516 8 1 0 -0.428855 -0.472248 -2.458875 9 1 0 -0.322161 0.800048 -1.209455 10 1 0 0.407320 -0.818264 -0.933054 11 8 0 -2.671111 0.035496 -0.594255 12 1 0 -2.275538 1.742662 -0.528141 13 1 0 3.355073 -0.938425 -1.172063 14 8 0 -0.601895 -0.568957 1.789033 15 6 0 0.591136 -1.234966 2.099021 16 1 0 1.010327 -0.923989 3.076231 17 1 0 0.382433 -2.315016 2.165367 18 1 0 1.374060 -1.093199 1.332322 19 6 0 -1.950109 -2.224765 -0.667010 20 1 0 -1.605979 -2.766775 -1.560720 21 1 0 -1.324203 -2.542858 0.180487 22 1 0 -3.001105 -2.459275 -0.455418 23 8 0 -1.912995 2.646326 -0.386515 24 1 0 -1.678073 2.957881 -1.267337 25 1 0 -0.597504 2.353366 0.687883 26 8 0 0.096692 2.032205 1.310034 27 1 0 0.005630 2.587485 2.091619 28 1 0 -0.383135 0.373060 1.636310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.569349 0.000000 3 C 4.786529 1.408806 0.000000 4 H 5.877240 2.093301 1.105187 0.000000 5 H 4.666018 2.094409 1.104839 1.789296 0.000000 6 H 4.364306 2.034925 1.099378 1.789495 1.780402 7 C 1.501785 3.365781 3.465812 4.565829 3.215241 8 H 2.117431 3.779890 3.907223 4.972446 3.398240 9 H 2.145365 3.483473 3.137214 4.169010 2.804525 10 H 2.174316 2.435477 2.880384 3.971935 2.899778 11 O 1.221353 5.496422 5.481507 6.529508 5.319882 12 H 2.558419 5.574478 5.114853 6.030839 4.866132 13 H 5.133292 0.961963 1.942785 2.383995 2.319090 14 O 2.877767 4.079131 4.344297 5.189466 4.862339 15 C 3.796183 3.448833 4.018981 4.727485 4.769578 16 H 4.800809 3.989219 4.422271 4.921709 5.308592 17 H 4.011364 3.971018 4.802047 5.534712 5.510575 18 H 3.831017 2.353239 3.044956 3.759247 3.838925 19 C 1.501408 5.017611 5.602659 6.684103 5.607884 20 H 2.153052 5.023778 5.726031 6.803246 5.623875 21 H 2.112641 4.601995 5.340993 6.365026 5.558677 22 H 2.148704 6.085272 6.624160 7.704174 6.621381 23 O 3.424310 5.706698 5.017452 5.811950 4.755521 24 H 3.728494 5.756520 4.968018 5.737283 4.505257 25 H 3.645099 4.633634 3.904291 4.590562 3.984963 26 O 3.973223 4.159849 3.488878 4.082627 3.836132 27 H 4.776700 4.942306 4.232315 4.662429 4.647863 28 H 3.045874 3.931262 3.876007 4.674324 4.359643 6 7 8 9 10 6 H 0.000000 7 C 3.241384 0.000000 8 H 3.937734 1.102902 0.000000 9 H 2.730063 1.095646 1.786386 0.000000 10 H 2.793642 1.098636 1.773992 1.796517 0.000000 11 O 4.889514 2.382847 2.960123 2.545698 3.212543 12 H 4.382513 2.856204 3.470419 2.273411 3.730956 13 H 2.834658 3.858613 4.023844 4.067645 2.959867 14 O 3.571590 3.180095 4.252531 3.308074 2.913833 15 C 3.440562 3.747286 4.732498 3.990164 3.066089 16 H 3.768006 4.725006 5.736961 4.807799 4.055756 17 H 4.377731 4.166114 5.043570 4.646450 3.441089 18 H 2.666417 3.358987 4.243732 3.594743 2.478326 19 C 5.303815 2.563475 2.931947 3.477637 2.757988 20 H 5.634131 2.755467 2.730780 3.807073 2.871243 21 H 5.019226 2.886238 3.472075 3.756467 2.685585 22 H 6.241211 3.487189 3.818191 4.285849 3.812928 23 O 4.225736 3.418324 4.027761 2.572300 4.205467 24 H 4.330212 3.464689 3.840064 2.549135 4.326648 25 H 2.917442 3.345312 4.232568 2.467489 3.700858 26 O 2.407473 3.580732 4.555564 2.835749 3.640481 27 H 3.137532 4.517770 5.500705 3.768218 4.572650 28 H 2.955073 3.079707 4.181767 2.878266 2.940357 11 12 13 14 15 11 O 0.000000 12 H 1.753643 0.000000 13 H 6.131662 6.269502 0.000000 14 O 3.213577 3.676133 4.956026 0.000000 15 C 4.417020 4.897558 4.292700 1.401066 0.000000 16 H 5.286404 5.558726 4.852427 2.093368 1.107867 17 H 4.739678 5.548382 4.676541 2.039424 1.102028 18 H 4.620504 4.982269 3.196922 2.094711 1.104941 19 C 2.373587 3.983173 5.482218 3.254462 3.884399 20 H 3.149808 4.674351 5.301505 4.130306 4.535136 21 H 3.010365 4.446670 5.128276 2.646778 3.009963 22 H 2.520328 4.264740 6.574767 3.790392 4.574745 23 O 2.726597 0.983923 6.420286 4.097565 5.245283 24 H 3.159034 1.542767 6.365755 4.789377 5.836235 25 H 3.363962 2.160433 5.469750 3.122903 4.034886 26 O 3.908183 3.014995 5.059891 2.735600 3.397260 27 H 4.570723 3.574996 5.856829 3.228587 3.867041 28 H 3.213129 3.184627 4.856043 0.979069 1.936247 16 17 18 19 20 16 H 0.000000 17 H 1.777324 0.000000 18 H 1.789456 1.780485 0.000000 19 C 4.946520 3.670321 4.040776 0.000000 20 H 5.634025 4.247539 4.477855 1.100418 0.000000 21 H 4.056612 2.627597 3.272439 1.100542 1.778015 22 H 5.560687 4.282249 4.919782 1.097433 1.806274 23 O 5.769192 6.032910 5.267180 4.879301 5.547494 24 H 6.415839 6.620618 5.699560 5.224386 5.732622 25 H 4.362383 4.993699 4.022584 4.962314 5.682349 26 O 3.562760 4.439771 3.376435 5.120536 5.845556 27 H 3.782767 4.917513 3.999572 5.881556 6.678695 28 H 2.386932 2.844599 2.308692 3.809118 4.644880 21 22 23 24 25 21 H 0.000000 22 H 1.795373 0.000000 23 O 5.253171 5.220718 0.000000 24 H 5.699083 5.635175 0.963380 0.000000 25 H 4.975797 5.499632 1.723564 2.314293 0.000000 26 O 4.921993 5.734680 2.700790 3.263358 0.985964 27 H 5.633942 6.402940 3.134603 3.775531 1.545658 28 H 3.392286 4.387620 3.405882 4.097478 2.206146 26 27 28 26 O 0.000000 27 H 0.963071 0.000000 28 H 1.757684 2.293932 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9053222 0.6679608 0.5751610 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 618.4424511224 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 618.4242838160 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6392 LenP2D= 16508. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 2.85D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= -0.000289 -0.000156 0.000152 Rot= 1.000000 -0.000062 -0.000162 -0.000032 Ang= -0.02 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13054188. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 2073. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2080 1458. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 2073. Iteration 1 A^-1*A deviation from orthogonality is 1.53D-15 for 2074 1503. Error on total polarization charges = 0.00753 SCF Done: E(RwB97XD) = -576.905067252 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6392 LenP2D= 16508. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008280 0.000026008 0.000019069 2 8 -0.000000889 -0.000001046 -0.000004088 3 6 -0.000000319 -0.000000028 -0.000004143 4 1 -0.000000895 -0.000000644 -0.000006712 5 1 -0.000003090 -0.000001062 -0.000003704 6 1 0.000001262 -0.000000440 -0.000003338 7 6 -0.000001002 -0.000005063 0.000000175 8 1 0.000004018 0.000003578 0.000013279 9 1 -0.000005589 -0.000006313 0.000009478 10 1 -0.000006360 0.000001296 0.000004102 11 8 -0.000006928 0.000003575 0.000001434 12 1 -0.000001722 -0.000002792 0.000006776 13 1 -0.000002491 -0.000000856 -0.000005179 14 8 -0.000015835 -0.000038454 -0.000044899 15 6 0.000011281 -0.000000456 0.000001580 16 1 0.000009625 0.000006261 -0.000001691 17 1 0.000008121 0.000004834 0.000005979 18 1 -0.000002567 0.000000696 0.000005394 19 6 -0.000049668 -0.000358350 -0.000015257 20 1 -0.000106653 0.000155200 0.000357372 21 1 -0.000254305 0.000144929 -0.000209845 22 1 0.000427422 0.000072869 -0.000145068 23 8 -0.000000850 0.000000377 0.000006176 24 1 -0.000002447 -0.000001326 0.000005011 25 1 0.000000323 0.000000703 0.000002893 26 8 0.000002352 0.000000148 0.000003970 27 1 0.000005589 0.000001740 -0.000001714 28 1 -0.000000103 -0.000005386 0.000002951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000427422 RMS 0.000087234 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 40 Point Number: 68 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09747 NET REACTION COORDINATE UP TO THIS POINT = 6.77060 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.765233 -0.743683 -0.840963 2 8 0 2.788271 -0.587141 -0.480759 3 6 0 2.753908 0.816331 -0.598270 4 1 0 3.735334 1.277174 -0.384107 5 1 0 2.431760 1.145136 -1.602650 6 1 0 2.022943 1.196883 0.129407 7 6 0 -0.441443 -0.274981 -1.372822 8 1 0 -0.426818 -0.468947 -2.458430 9 1 0 -0.322411 0.801409 -1.206645 10 1 0 0.405548 -0.817833 -0.931289 11 8 0 -2.673008 0.036212 -0.597121 12 1 0 -2.277324 1.743168 -0.527218 13 1 0 3.353725 -0.939315 -1.174741 14 8 0 -0.600570 -0.573622 1.789122 15 6 0 0.594736 -1.235044 2.100607 16 1 0 1.013295 -0.919839 3.076741 17 1 0 0.389424 -2.315545 2.170055 18 1 0 1.376851 -1.092928 1.333177 19 6 0 -1.950923 -2.223591 -0.669421 20 1 0 -1.581391 -2.770725 -1.549850 21 1 0 -1.345753 -2.531239 0.197566 22 1 0 -3.005751 -2.460686 -0.481913 23 8 0 -1.914693 2.646578 -0.384166 24 1 0 -1.679297 2.959186 -1.264493 25 1 0 -0.599064 2.351341 0.689426 26 8 0 0.095295 2.028451 1.310499 27 1 0 0.007216 2.584232 2.092084 28 1 0 -0.384627 0.369020 1.636175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.570410 0.000000 3 C 4.786980 1.408802 0.000000 4 H 5.877824 2.093308 1.105188 0.000000 5 H 4.665035 2.094403 1.104840 1.789298 0.000000 6 H 4.365511 2.034888 1.099384 1.789533 1.780402 7 C 1.501658 3.365155 3.464269 4.564231 3.213230 8 H 2.117318 3.776500 3.902455 4.967420 3.392505 9 H 2.145406 3.483005 3.135934 4.167520 2.803645 10 H 2.173925 2.435890 2.880310 3.971893 2.899914 11 O 1.221373 5.497970 5.482700 6.530866 5.319723 12 H 2.558339 5.576087 5.116382 6.032387 4.867203 13 H 5.133557 0.961965 1.942779 2.384020 2.319065 14 O 2.881442 4.078821 4.345587 5.191188 4.863462 15 C 3.803120 3.448888 4.019216 4.727410 4.770118 16 H 4.806209 3.989615 4.421507 4.920755 5.307812 17 H 4.022378 3.970977 4.802400 5.534120 5.511873 18 H 3.836867 2.353357 3.045003 3.758842 3.839381 19 C 1.501344 5.017322 5.601930 6.683583 5.605992 20 H 2.155277 5.000494 5.706776 6.783215 5.607328 21 H 2.109470 4.618420 5.352271 6.376504 5.570110 22 H 2.148465 6.089405 6.627673 7.708657 6.620009 23 O 3.424160 5.708252 5.019112 5.813612 4.757172 24 H 3.728003 5.757589 4.968801 5.737811 4.506208 25 H 3.644340 4.634441 3.906000 4.592746 3.986782 26 O 3.971785 4.159572 3.490108 4.084849 3.837414 27 H 4.776961 4.940788 4.231760 4.662487 4.647630 28 H 3.046374 3.932294 3.878561 4.677645 4.361695 6 7 8 9 10 6 H 0.000000 7 C 3.239795 0.000000 8 H 3.933601 1.102897 0.000000 9 H 2.728025 1.095627 1.786525 0.000000 10 H 2.792870 1.098651 1.773898 1.796577 0.000000 11 O 4.891518 2.382947 2.960579 2.546046 3.212253 12 H 4.384276 2.856296 3.470937 2.273810 3.730925 13 H 2.834630 3.857962 4.020150 4.067569 2.960704 14 O 3.573815 3.179999 4.252393 3.307975 2.910764 15 C 3.440883 3.749680 4.734480 3.990767 3.066309 16 H 3.766520 4.725538 5.737190 4.805642 4.055128 17 H 4.378330 4.172076 5.049658 4.650184 3.444087 18 H 2.666408 3.361199 4.244863 3.595372 2.479297 19 C 5.303714 2.563276 2.932955 3.477253 2.756391 20 H 5.617209 2.749465 2.730703 3.803020 2.853828 21 H 5.025103 2.893890 3.485945 3.758402 2.697617 22 H 6.248142 3.485212 3.811107 4.285652 3.812856 23 O 4.227334 3.418101 4.027758 2.572252 4.205355 24 H 4.330733 3.464658 3.840089 2.549605 4.327063 25 H 2.919128 3.342944 4.229975 2.464530 3.698598 26 O 2.408798 3.576883 4.551310 2.831276 3.636372 27 H 3.136875 4.514638 5.497041 3.764136 4.568752 28 H 2.958395 3.077666 4.179685 2.876188 2.936813 11 12 13 14 15 11 O 0.000000 12 H 1.753611 0.000000 13 H 6.132439 6.270862 0.000000 14 O 3.218858 3.680278 4.955266 0.000000 15 C 4.424023 4.901422 4.292713 1.401163 0.000000 16 H 5.291514 5.559523 4.853152 2.093416 1.107873 17 H 4.750422 5.555175 4.676403 2.039483 1.102024 18 H 4.626269 4.985730 3.197074 2.094697 1.104921 19 C 2.373467 3.982705 5.481241 3.254272 3.889815 20 H 3.158831 4.680313 5.277323 4.115580 4.518814 21 H 2.997489 4.434376 5.148062 2.630706 3.011177 22 H 2.521605 4.266737 6.575523 3.808347 4.597294 23 O 2.726610 0.983928 6.421827 4.101194 5.247698 24 H 3.158580 1.542697 6.366920 4.792593 5.838381 25 H 3.363967 2.160244 5.470655 3.124859 4.034694 26 O 3.907880 3.014616 5.059784 2.735706 3.394719 27 H 4.572507 3.575927 5.855480 3.230051 3.864210 28 H 3.214819 3.186040 4.856775 0.979080 1.935942 16 17 18 19 20 16 H 0.000000 17 H 1.777438 0.000000 18 H 1.789455 1.780496 0.000000 19 C 4.951776 3.680802 4.045105 0.000000 20 H 5.618141 4.234264 4.458479 1.100483 0.000000 21 H 4.056028 2.635920 3.281908 1.101156 1.779422 22 H 5.584886 4.310593 4.936852 1.097285 1.807045 23 O 5.768044 6.037853 5.269482 4.878651 5.551313 24 H 6.414297 6.625595 5.701540 5.223894 5.737848 25 H 4.358852 4.994917 4.022642 4.960242 5.675816 26 O 3.557351 4.437978 3.374301 5.117319 5.833092 27 H 3.776276 4.915279 3.996667 5.880083 6.668052 28 H 2.385492 2.844481 2.309092 3.806664 4.630443 21 22 23 24 25 21 H 0.000000 22 H 1.795066 0.000000 23 O 5.241364 5.223419 0.000000 24 H 5.691541 5.634441 0.963385 0.000000 25 H 4.963775 5.506341 1.723557 2.313910 0.000000 26 O 4.909788 5.742959 2.700745 3.262825 0.985963 27 H 5.620299 6.415187 3.135193 3.775119 1.545724 28 H 3.377109 4.400435 3.407368 4.098660 2.207241 26 27 28 26 O 0.000000 27 H 0.963081 0.000000 28 H 1.757868 2.295333 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9053327 0.6674131 0.5751186 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 618.3939321692 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 618.3757689378 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6392 LenP2D= 16507. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 2.85D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= -0.000600 -0.000763 -0.001096 Rot= 1.000000 -0.000321 -0.000096 -0.000042 Ang= -0.04 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12991683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1133. Iteration 1 A*A^-1 deviation from orthogonality is 4.07D-15 for 1501 1133. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2080. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 2077 2022. Error on total polarization charges = 0.00753 SCF Done: E(RwB97XD) = -576.905076302 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6392 LenP2D= 16507. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053516 -0.000002015 -0.000018196 2 8 0.000000314 -0.000000353 -0.000003911 3 6 -0.000000524 0.000000940 -0.000003479 4 1 -0.000000999 -0.000000447 -0.000005618 5 1 -0.000001932 0.000000026 -0.000002067 6 1 0.000001592 0.000000181 -0.000003063 7 6 0.000000529 0.000010383 -0.000001146 8 1 -0.000001091 0.000002196 0.000002139 9 1 -0.000001842 0.000002634 -0.000001403 10 1 -0.000004776 0.000005246 -0.000001718 11 8 -0.000009519 -0.000011771 -0.000001311 12 1 -0.000000819 0.000004846 0.000002431 13 1 -0.000002774 0.000000263 -0.000003676 14 8 0.000026853 0.000002948 0.000009929 15 6 -0.000005994 -0.000007693 0.000005173 16 1 -0.000005305 -0.000002191 -0.000010649 17 1 0.000007345 0.000016572 0.000001349 18 1 0.000004966 -0.000002090 -0.000003542 19 6 0.000193008 -0.000424584 0.000133210 20 1 -0.000154248 0.000254859 0.000487222 21 1 -0.000411150 0.000160572 -0.000486415 22 1 0.000320916 0.000011967 -0.000109559 23 8 -0.000003098 -0.000002600 0.000002106 24 1 -0.000002752 0.000001828 0.000006223 25 1 0.000001386 -0.000004349 0.000004779 26 8 -0.000006032 0.000005454 0.000009883 27 1 0.000002822 -0.000014116 -0.000009952 28 1 -0.000000396 -0.000008705 0.000001258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487222 RMS 0.000115152 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 40 Point Number: 69 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09815 NET REACTION COORDINATE UP TO THIS POINT = 6.86874 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.766752 -0.742704 -0.843871 2 8 0 2.787790 -0.587716 -0.482868 3 6 0 2.753451 0.815686 -0.601142 4 1 0 3.735199 1.276546 -0.388500 5 1 0 2.430054 1.143947 -1.605298 6 1 0 2.023409 1.196685 0.127236 7 6 0 -0.441664 -0.273485 -1.371696 8 1 0 -0.424061 -0.466651 -2.457416 9 1 0 -0.322846 0.802705 -1.204161 10 1 0 0.403931 -0.817097 -0.928386 11 8 0 -2.674756 0.036955 -0.600001 12 1 0 -2.279598 1.743865 -0.526955 13 1 0 3.352174 -0.940376 -1.177476 14 8 0 -0.597648 -0.577677 1.791847 15 6 0 0.600025 -1.234725 2.103696 16 1 0 1.018852 -0.915360 3.078368 17 1 0 0.397998 -2.315590 2.176503 18 1 0 1.380736 -1.092490 1.334845 19 6 0 -1.952897 -2.222538 -0.672744 20 1 0 -1.559361 -2.772816 -1.540195 21 1 0 -1.369059 -2.522619 0.211038 22 1 0 -3.011345 -2.462329 -0.509880 23 8 0 -1.917192 2.647060 -0.382038 24 1 0 -1.681157 2.961222 -1.261646 25 1 0 -0.601508 2.349024 0.690662 26 8 0 0.093404 2.024859 1.310453 27 1 0 0.007378 2.580286 2.092495 28 1 0 -0.384556 0.365334 1.637130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.571455 0.000000 3 C 4.787455 1.408795 0.000000 4 H 5.878452 2.093313 1.105187 0.000000 5 H 4.663947 2.094393 1.104840 1.789297 0.000000 6 H 4.366875 2.034845 1.099389 1.789577 1.780398 7 C 1.501540 3.364243 3.462485 4.562396 3.210989 8 H 2.117204 3.772199 3.897014 4.961713 3.386163 9 H 2.145451 3.482756 3.134869 4.166240 2.802823 10 H 2.173601 2.435958 2.879811 3.971419 2.899841 11 O 1.221397 5.499395 5.483781 6.532139 5.319317 12 H 2.558607 5.578229 5.118457 6.034513 4.868629 13 H 5.133592 0.961966 1.942777 2.384101 2.318996 14 O 2.888087 4.078679 4.347151 5.192843 4.865343 15 C 3.812069 3.448949 4.019649 4.727244 4.771134 16 H 4.813871 3.989849 4.420876 4.919569 5.307444 17 H 4.035191 3.971008 4.802953 5.533497 5.513589 18 H 3.843934 2.353440 3.045247 3.758423 3.840203 19 C 1.501281 5.018248 5.602289 6.684222 5.604743 20 H 2.156208 4.978989 5.688542 6.764326 5.591127 21 H 2.106914 4.637321 5.366470 6.391130 5.583550 22 H 2.148877 6.094660 6.632238 7.714258 6.619214 23 O 3.424386 5.710586 5.021637 5.816173 4.759649 24 H 3.728395 5.759596 4.970447 5.739114 4.508064 25 H 3.642989 4.635618 3.908405 4.595849 3.989237 26 O 3.969974 4.159479 3.491725 4.087675 3.838951 27 H 4.776196 4.939577 4.232069 4.663874 4.648237 28 H 3.048537 3.932744 3.880692 4.680370 4.363669 6 7 8 9 10 6 H 0.000000 7 C 3.238021 0.000000 8 H 3.929023 1.102911 0.000000 9 H 2.726307 1.095614 1.786661 0.000000 10 H 2.791481 1.098666 1.773785 1.796667 0.000000 11 O 4.893527 2.382978 2.961290 2.546147 3.211783 12 H 4.386712 2.856798 3.472187 2.274483 3.731086 13 H 2.834594 3.856899 4.015297 4.067532 2.961314 14 O 3.576203 3.181959 4.254257 3.310141 2.908634 15 C 3.441536 3.753324 4.737345 3.993085 3.066984 16 H 3.765507 4.727386 5.738314 4.805409 4.054857 17 H 4.379216 4.179107 5.056438 4.655348 3.447587 18 H 2.666772 3.364115 4.246199 3.597291 2.480364 19 C 5.304910 2.563429 2.933520 3.477293 2.755949 20 H 5.601206 2.743045 2.729212 3.798189 2.837898 21 H 5.034787 2.902362 3.498667 3.762330 2.711196 22 H 6.256441 3.483824 3.803902 4.286082 3.813928 23 O 4.229809 3.418507 4.028875 2.572833 4.205531 24 H 4.332020 3.465802 3.841936 2.550982 4.328319 25 H 2.921561 3.340124 4.227282 2.461526 3.695476 26 O 2.410559 3.572479 4.546673 2.826696 3.631190 27 H 3.137032 4.510684 5.492874 3.759892 4.563462 28 H 2.961287 3.076424 4.178405 2.875419 2.932871 11 12 13 14 15 11 O 0.000000 12 H 1.753575 0.000000 13 H 6.132906 6.272574 0.000000 14 O 3.226932 3.687188 4.954748 0.000000 15 C 4.432983 4.907601 4.292675 1.401208 0.000000 16 H 5.299061 5.563237 4.853579 2.093380 1.107879 17 H 4.762905 5.563935 4.676275 2.039513 1.101992 18 H 4.633173 4.990917 3.197103 2.094728 1.104931 19 C 2.373116 3.982504 5.481102 3.258294 3.898950 20 H 3.165894 4.684635 5.254767 4.104392 4.506286 21 H 2.985640 4.424545 5.169284 2.622371 3.019622 22 H 2.523457 4.269404 6.576960 3.830900 4.623828 23 O 2.726547 0.983921 6.424067 4.106811 5.252000 24 H 3.158536 1.542680 6.368985 4.798085 5.842541 25 H 3.363010 2.159814 5.471900 3.127011 4.035294 26 O 3.906956 3.014327 5.059841 2.735413 3.392754 27 H 4.572955 3.576504 5.854523 3.229423 3.860785 28 H 3.218323 3.189795 4.856958 0.979089 1.935787 16 17 18 19 20 16 H 0.000000 17 H 1.777488 0.000000 18 H 1.789471 1.780487 0.000000 19 C 4.960932 3.695074 4.052225 0.000000 20 H 5.606108 4.225417 4.442242 1.100067 0.000000 21 H 4.062878 2.651114 3.296904 1.100902 1.779221 22 H 5.613477 4.343018 4.956798 1.097423 1.807266 23 O 5.769367 6.044347 5.273353 4.878398 5.553776 24 H 6.415112 6.632383 5.705220 5.224176 5.742092 25 H 4.356937 4.996534 4.023466 4.958257 5.668108 26 O 3.553429 4.436475 3.372785 5.114763 5.820267 27 H 3.770221 4.912152 3.993674 5.878465 6.656336 28 H 2.384722 2.844410 2.309304 3.806875 4.617743 21 22 23 24 25 21 H 0.000000 22 H 1.794565 0.000000 23 O 5.232376 5.226794 0.000000 24 H 5.686713 5.634666 0.963390 0.000000 25 H 4.955005 5.513414 1.723525 2.313426 0.000000 26 O 4.901740 5.752211 2.700770 3.262137 0.985964 27 H 5.610178 6.427520 3.135561 3.774458 1.545755 28 H 3.367975 4.416487 3.410613 4.101550 2.208595 26 27 28 26 O 0.000000 27 H 0.963062 0.000000 28 H 1.757607 2.294990 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9049925 0.6665480 0.5749577 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 618.2651529918 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 618.2470032002 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6390 LenP2D= 16504. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 2.84D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= -0.000444 -0.000593 -0.000755 Rot= 1.000000 -0.000263 -0.000149 -0.000074 Ang= -0.04 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13066707. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 2068. Iteration 1 A*A^-1 deviation from orthogonality is 3.62D-15 for 2081 1455. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 2068. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 353 118. Error on total polarization charges = 0.00753 SCF Done: E(RwB97XD) = -576.905084513 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6390 LenP2D= 16504. LDataN: DoStor=T MaxTD1= 5 Len= 102 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 29 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=733301592. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 81 vectors produced by pass 0 Test12= 9.41D-15 1.15D-09 XBig12= 9.78D-02 8.03D-02. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.41D-15 1.15D-09 XBig12= 2.63D-02 8.24D-02. 81 vectors produced by pass 2 Test12= 9.41D-15 1.15D-09 XBig12= 4.85D-04 4.31D-03. 81 vectors produced by pass 3 Test12= 9.41D-15 1.15D-09 XBig12= 3.30D-06 2.24D-04. 81 vectors produced by pass 4 Test12= 9.41D-15 1.15D-09 XBig12= 1.63D-08 1.14D-05. 81 vectors produced by pass 5 Test12= 9.41D-15 1.15D-09 XBig12= 7.65D-11 7.13D-07. 52 vectors produced by pass 6 Test12= 9.41D-15 1.15D-09 XBig12= 3.10D-13 4.85D-08. 5 vectors produced by pass 7 Test12= 9.41D-15 1.15D-09 XBig12= 1.13D-15 2.95D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 543 with 87 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6390 LenP2D= 16504. LDataN: DoStor=T MaxTD1= 6 Len= 172 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002791 0.000017881 0.000001079 2 8 0.000001067 0.000000365 -0.000003803 3 6 0.000000103 0.000001982 -0.000002208 4 1 -0.000001205 0.000000406 -0.000003795 5 1 -0.000001017 0.000001478 -0.000000658 6 1 0.000001628 0.000001061 -0.000001720 7 6 -0.000003433 -0.000004562 -0.000003214 8 1 -0.000004399 -0.000002110 0.000004593 9 1 -0.000003051 0.000003899 -0.000001839 10 1 -0.000003048 0.000005023 -0.000002957 11 8 -0.000001431 0.000001244 0.000004687 12 1 0.000001644 0.000003469 0.000005035 13 1 -0.000002469 0.000001820 -0.000002339 14 8 0.000008573 -0.000009863 -0.000014254 15 6 -0.000004027 -0.000003981 0.000001568 16 1 -0.000004625 -0.000005997 -0.000014515 17 1 -0.000000108 0.000012293 -0.000004680 18 1 -0.000002535 -0.000003738 -0.000000469 19 6 -0.000018662 -0.000328387 0.000008979 20 1 -0.000112766 0.000149139 0.000341771 21 1 -0.000253874 0.000114610 -0.000252244 22 1 0.000398714 0.000058576 -0.000071101 23 8 0.000000406 -0.000001717 -0.000000469 24 1 -0.000002904 -0.000001419 0.000007210 25 1 0.000003631 -0.000000007 0.000003347 26 8 -0.000000011 0.000000115 -0.000001898 27 1 0.000001367 0.000000595 0.000002794 28 1 -0.000000359 -0.000012175 0.000001100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000398714 RMS 0.000082408 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 Step number 1 out of a maximum of 40 Point Number: 70 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09791 NET REACTION COORDINATE UP TO THIS POINT = 6.96665 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.767652 -0.742138 -0.845721 2 8 0 2.787297 -0.586854 -0.485064 3 6 0 2.753027 0.816615 -0.602559 4 1 0 3.734945 1.277264 -0.390249 5 1 0 2.429069 1.145453 -1.606343 6 1 0 2.023443 1.197271 0.126455 7 6 0 -0.442619 -0.272986 -1.373448 8 1 0 -0.424414 -0.467984 -2.458842 9 1 0 -0.324297 0.803512 -1.207443 10 1 0 0.402884 -0.815770 -0.928915 11 8 0 -2.676079 0.037371 -0.602799 12 1 0 -2.280342 1.744072 -0.526899 13 1 0 3.351187 -0.939208 -1.180227 14 8 0 -0.596220 -0.579639 1.790646 15 6 0 0.601621 -1.236763 2.101739 16 1 0 1.020272 -0.918441 3.076782 17 1 0 0.399742 -2.317723 2.173209 18 1 0 1.382242 -1.093489 1.333018 19 6 0 -1.952420 -2.221503 -0.669270 20 1 0 -1.534695 -2.778805 -1.520326 21 1 0 -1.390314 -2.508540 0.232786 22 1 0 -3.013130 -2.464245 -0.529293 23 8 0 -1.917573 2.646856 -0.380389 24 1 0 -1.682092 2.962744 -1.259523 25 1 0 -0.601511 2.347798 0.691582 26 8 0 0.093574 2.023370 1.311038 27 1 0 0.007506 2.578207 2.093500 28 1 0 -0.383448 0.363553 1.636554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.571843 0.000000 3 C 4.788046 1.408796 0.000000 4 H 5.879117 2.093314 1.105186 0.000000 5 H 4.664120 2.094393 1.104837 1.789293 0.000000 6 H 4.367933 2.034829 1.099387 1.789587 1.780394 7 C 1.501437 3.364536 3.463186 4.563113 3.211355 8 H 2.116981 3.771607 3.897706 4.962382 3.387078 9 H 2.145495 3.483815 3.136237 4.167697 2.803046 10 H 2.173378 2.436151 2.879993 3.971597 2.900125 11 O 1.221427 5.500181 5.484743 6.533279 5.319537 12 H 2.558464 5.578166 5.118663 6.034920 4.868480 13 H 5.133541 0.961965 1.942784 2.384132 2.318984 14 O 2.889479 4.077633 4.346770 5.192628 4.864961 15 C 3.813874 3.448349 4.019719 4.727373 4.771204 16 H 4.815562 3.989871 4.421584 4.920455 5.308109 17 H 4.036584 3.970231 4.802802 5.533428 5.513326 18 H 3.846061 2.352930 3.045325 3.758368 3.840383 19 C 1.501264 5.017063 5.601414 6.683213 5.604635 20 H 2.158096 4.955404 5.670441 6.745212 5.578407 21 H 2.103745 4.654097 5.377893 6.402247 5.596584 22 H 2.148719 6.096844 6.634604 7.717171 6.618722 23 O 3.424075 5.709960 5.021319 5.816084 4.759251 24 H 3.728900 5.759763 4.970689 5.739404 4.508267 25 H 3.642923 4.634727 3.907972 4.595786 3.988798 26 O 3.970366 4.158773 3.491532 4.087864 3.838800 27 H 4.776494 4.939013 4.232000 4.664254 4.648181 28 H 3.049633 3.931687 3.880254 4.680167 4.363255 6 7 8 9 10 6 H 0.000000 7 C 3.239264 0.000000 8 H 3.930501 1.102921 0.000000 9 H 2.728775 1.095630 1.786819 0.000000 10 H 2.791478 1.098682 1.773712 1.796787 0.000000 11 O 4.895169 2.382973 2.961465 2.546260 3.211575 12 H 4.387303 2.856991 3.474201 2.274623 3.730163 13 H 2.834583 3.856702 4.013984 4.067800 2.961568 14 O 3.576252 3.182628 4.254425 3.312942 2.906885 15 C 3.442071 3.754495 4.737369 3.996340 3.066202 16 H 3.766566 4.728764 5.738742 4.809113 4.054296 17 H 4.379588 4.179629 5.055360 4.657805 3.446599 18 H 2.667305 3.365755 4.246583 3.600671 2.480445 19 C 5.303648 2.563607 2.934655 3.477229 2.755170 20 H 5.584032 2.737395 2.730098 3.794200 2.820902 21 H 5.039651 2.911326 3.513075 3.765679 2.725909 22 H 6.261291 3.481628 3.796006 4.285783 3.813964 23 O 4.229633 3.418645 4.031343 2.573027 4.204187 24 H 4.332299 3.466874 3.845779 2.551196 4.328232 25 H 2.921209 3.340375 4.229086 2.463324 3.693641 26 O 2.410409 3.573125 4.548313 2.829385 3.629570 27 H 3.136918 4.511280 5.494512 3.762428 4.561842 28 H 2.961184 3.077141 4.179163 2.878434 2.930998 11 12 13 14 15 11 O 0.000000 12 H 1.753624 0.000000 13 H 6.133112 6.272237 0.000000 14 O 3.230339 3.688755 4.953524 0.000000 15 C 4.436357 4.909260 4.291847 1.401219 0.000000 16 H 5.302443 5.565029 4.853424 2.093318 1.107839 17 H 4.765854 5.565215 4.675132 2.039419 1.101969 18 H 4.636400 4.992551 3.196396 2.094703 1.104912 19 C 2.372890 3.981656 5.480292 3.253641 3.895039 20 H 3.174187 4.690342 5.231790 4.084067 4.478961 21 H 2.972046 4.410668 5.190496 2.603493 3.013006 22 H 2.525290 4.271641 6.576776 3.843867 4.636320 23 O 2.726575 0.983914 6.423350 4.107266 5.252599 24 H 3.158655 1.542661 6.369098 4.799075 5.843739 25 H 3.364123 2.160475 5.471005 3.126955 4.035486 26 O 3.908701 3.015211 5.059181 2.735232 3.392903 27 H 4.574659 3.577222 5.854033 3.229272 3.860964 28 H 3.221374 3.191327 4.855815 0.979095 1.935916 16 17 18 19 20 16 H 0.000000 17 H 1.777495 0.000000 18 H 1.789519 1.780443 0.000000 19 C 4.956588 3.690747 4.049882 0.000000 20 H 5.578728 4.194859 4.414792 1.099717 0.000000 21 H 4.053104 2.646876 3.301507 1.100936 1.779688 22 H 5.626866 4.355764 4.966535 1.097097 1.807446 23 O 5.770122 6.044655 5.273966 4.877047 5.557325 24 H 6.416377 6.633325 5.706525 5.224738 5.749359 25 H 4.357485 4.996479 4.023576 4.955338 5.660868 26 O 3.553994 4.436458 3.372826 5.111424 5.807648 27 H 3.770821 4.912264 3.993693 5.874642 6.643471 28 H 2.384994 2.844402 2.309278 3.802763 4.600617 21 22 23 24 25 21 H 0.000000 22 H 1.793393 0.000000 23 O 5.218439 5.229319 0.000000 24 H 5.678650 5.635344 0.963386 0.000000 25 H 4.941328 5.519256 1.723536 2.313574 0.000000 26 O 4.889045 5.759958 2.700810 3.262391 0.985963 27 H 5.593850 6.436583 3.135405 3.774304 1.545757 28 H 3.351606 4.427478 3.411022 4.102381 2.208563 26 27 28 26 O 0.000000 27 H 0.963068 0.000000 28 H 1.757414 2.294851 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9051777 0.6665055 0.5749890 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 618.2807628959 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 618.2626151176 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6390 LenP2D= 16503. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 2.83D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= -0.000126 -0.000168 -0.001154 Rot= 1.000000 -0.000149 -0.000162 -0.000062 Ang= -0.03 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13091763. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 2073. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2083 1456. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 2073. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 2081 1966. Error on total polarization charges = 0.00753 SCF Done: E(RwB97XD) = -576.905091889 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6390 LenP2D= 16503. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018358 -0.000001704 -0.000001592 2 8 -0.000000600 0.000000817 -0.000003472 3 6 -0.000000850 0.000000984 -0.000002727 4 1 -0.000000754 0.000000837 -0.000003234 5 1 -0.000001441 0.000001362 -0.000002078 6 1 0.000000012 0.000000534 -0.000002022 7 6 -0.000000559 0.000002649 -0.000002683 8 1 -0.000000504 -0.000003356 0.000000724 9 1 -0.000001956 -0.000000261 -0.000004447 10 1 -0.000002638 0.000002136 -0.000000330 11 8 -0.000004764 -0.000006109 -0.000003776 12 1 -0.000000213 0.000002474 -0.000000932 13 1 -0.000001571 0.000001330 -0.000003663 14 8 0.000008905 0.000000984 0.000017108 15 6 0.000003137 -0.000001461 -0.000001046 16 1 0.000004045 -0.000003060 -0.000001199 17 1 0.000004032 -0.000000853 -0.000003143 18 1 0.000002539 0.000000299 -0.000001229 19 6 0.000082573 -0.000190010 0.000061749 20 1 -0.000079232 0.000117883 0.000238035 21 1 -0.000187793 0.000073231 -0.000235382 22 1 0.000159882 0.000007797 -0.000045622 23 8 -0.000000701 -0.000001297 -0.000001421 24 1 -0.000001006 0.000000824 0.000002725 25 1 -0.000000247 -0.000001520 0.000000083 26 8 -0.000000277 -0.000001343 -0.000000336 27 1 0.000000159 -0.000001768 -0.000000409 28 1 0.000001466 -0.000001399 0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238035 RMS 0.000054372 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 40 Point Number: 71 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09836 NET REACTION COORDINATE UP TO THIS POINT = 7.06501 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.769506 -0.741854 -0.846549 2 8 0 2.786642 -0.584795 -0.488412 3 6 0 2.751873 0.818658 -0.605929 4 1 0 3.733880 1.279590 -0.394630 5 1 0 2.426810 1.147377 -1.609394 6 1 0 2.022917 1.199097 0.123825 7 6 0 -0.443891 -0.274034 -1.373686 8 1 0 -0.423927 -0.472687 -2.458405 9 1 0 -0.325766 0.802964 -1.210767 10 1 0 0.400878 -0.815610 -0.926228 11 8 0 -2.677604 0.038344 -0.604496 12 1 0 -2.280819 1.744753 -0.528260 13 1 0 3.349797 -0.937045 -1.184223 14 8 0 -0.592996 -0.582343 1.793902 15 6 0 0.606487 -1.238014 2.101867 16 1 0 1.026294 -0.920564 3.076697 17 1 0 0.406461 -2.319411 2.171866 18 1 0 1.385526 -1.092305 1.332010 19 6 0 -1.954760 -2.220580 -0.665712 20 1 0 -1.514123 -2.784147 -1.501191 21 1 0 -1.414199 -2.496859 0.253298 22 1 0 -3.018087 -2.465340 -0.548634 23 8 0 -1.917242 2.647066 -0.380935 24 1 0 -1.681479 2.963602 -1.259756 25 1 0 -0.601818 2.345673 0.691260 26 8 0 0.092849 2.020846 1.310970 27 1 0 0.007658 2.576581 2.092890 28 1 0 -0.381855 0.361035 1.638625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.572899 0.000000 3 C 4.789151 1.408794 0.000000 4 H 5.880282 2.093319 1.105188 0.000000 5 H 4.664782 2.094397 1.104837 1.789291 0.000000 6 H 4.369369 2.034792 1.099387 1.789600 1.780409 7 C 1.501327 3.364019 3.463573 4.563558 3.211992 8 H 2.116864 3.768447 3.896787 4.961552 3.387053 9 H 2.145577 3.483497 3.136549 4.168210 2.802534 10 H 2.173098 2.436560 2.881076 3.972575 2.902488 11 O 1.221450 5.500887 5.485263 6.533900 5.319287 12 H 2.558508 5.577413 5.117780 6.034138 4.866978 13 H 5.134139 0.961965 1.942790 2.384208 2.318942 14 O 2.895100 4.078102 4.348580 5.194066 4.867606 15 C 3.818989 3.448088 4.020540 4.727727 4.772539 16 H 4.820819 3.990184 4.423150 4.921566 5.310111 17 H 4.041577 3.968782 4.802560 5.532759 5.513471 18 H 3.850086 2.352579 3.045372 3.757916 3.840873 19 C 1.501217 5.018776 5.602940 6.684706 5.606410 20 H 2.159800 4.935529 5.655124 6.729039 5.567724 21 H 2.101415 4.674739 5.393244 6.417483 5.612792 22 H 2.148980 6.102045 6.639305 7.722517 6.619958 23 O 3.423946 5.708152 5.019396 5.814237 4.756991 24 H 3.729463 5.757620 4.968187 5.736763 4.505437 25 H 3.641589 4.632594 3.906625 4.594994 3.987670 26 O 3.969353 4.157362 3.491441 4.088476 3.839120 27 H 4.776047 4.937628 4.231387 4.664191 4.647777 28 H 3.052544 3.931698 3.881713 4.681575 4.365382 6 7 8 9 10 6 H 0.000000 7 C 3.240030 0.000000 8 H 3.930626 1.102940 0.000000 9 H 2.730269 1.095637 1.787043 0.000000 10 H 2.791534 1.098708 1.773547 1.796874 0.000000 11 O 4.896192 2.383004 2.962633 2.546242 3.210888 12 H 4.386923 2.857367 3.477146 2.274865 3.728986 13 H 2.834556 3.855846 4.010007 4.066706 2.962672 14 O 3.578503 3.186048 4.257080 3.319416 2.905393 15 C 3.443607 3.756597 4.737464 4.001028 3.064320 16 H 3.769041 4.731317 5.739433 4.814661 4.052847 17 H 4.380331 4.180623 5.053647 4.661286 3.443782 18 H 2.667676 3.367065 4.245620 3.603647 2.479058 19 C 5.304665 2.563785 2.934677 3.477431 2.755148 20 H 5.569341 2.731725 2.729035 3.789974 2.805878 21 H 5.048823 2.920535 3.525797 3.770544 2.740873 22 H 6.268335 3.479802 3.787818 4.285887 3.814907 23 O 4.228031 3.418939 4.034691 2.573350 4.202517 24 H 4.330164 3.467980 3.850491 2.551218 4.327805 25 H 2.919906 3.339432 4.230270 2.464520 3.689902 26 O 2.410341 3.572386 4.548951 2.831542 3.625661 27 H 3.136231 4.510770 5.495324 3.764444 4.558142 28 H 2.963088 3.079152 4.181210 2.884004 2.928418 11 12 13 14 15 11 O 0.000000 12 H 1.753591 0.000000 13 H 6.133272 6.271057 0.000000 14 O 3.237770 3.695478 4.953853 0.000000 15 C 4.442831 4.914367 4.291237 1.401252 0.000000 16 H 5.309383 5.571052 4.853285 2.093336 1.107838 17 H 4.772699 5.570420 4.673060 2.039406 1.101967 18 H 4.640845 4.995156 3.195918 2.094745 1.104904 19 C 2.372549 3.981090 5.482211 3.253909 3.896783 20 H 3.181856 4.695248 5.212482 4.068668 4.457527 21 H 2.959604 4.399219 5.214896 2.590986 3.014145 22 H 2.527347 4.274209 6.579484 3.861894 4.655000 23 O 2.726456 0.983902 6.421279 4.112497 5.256174 24 H 3.158918 1.542688 6.366670 4.804514 5.847125 25 H 3.363277 2.160411 5.468906 3.128765 4.036412 26 O 3.908291 3.015509 5.057946 2.734996 3.392567 27 H 4.574841 3.577638 5.852771 3.229393 3.861322 28 H 3.225861 3.196268 4.855791 0.979108 1.936071 16 17 18 19 20 16 H 0.000000 17 H 1.777551 0.000000 18 H 1.789547 1.780370 0.000000 19 C 4.958059 3.692828 4.052333 0.000000 20 H 5.557313 4.170848 4.392872 1.099907 0.000000 21 H 4.051209 2.650886 3.312831 1.101414 1.780660 22 H 5.646803 4.376065 4.981351 1.097397 1.808566 23 O 5.774739 6.048329 5.274974 4.876114 5.560176 24 H 6.420561 6.636697 5.707377 5.225257 5.755251 25 H 4.359973 4.997182 4.022411 4.952018 5.652804 26 O 3.555419 4.435914 3.370930 5.107805 5.794702 27 H 3.772998 4.912842 3.992265 5.871432 6.631036 28 H 2.386091 2.844394 2.308646 3.801148 4.586136 21 22 23 24 25 21 H 0.000000 22 H 1.793473 0.000000 23 O 5.207232 5.232273 0.000000 24 H 5.672513 5.636100 0.963383 0.000000 25 H 4.929694 5.524630 1.723594 2.313864 0.000000 26 O 4.878476 5.767315 2.700955 3.262769 0.985959 27 H 5.580821 6.446220 3.135286 3.774017 1.545751 28 H 3.339524 4.440970 3.414963 4.106457 2.210129 26 27 28 26 O 0.000000 27 H 0.963067 0.000000 28 H 1.757179 2.294934 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9048745 0.6660363 0.5749481 Standard basis: def2SVP (5D, 7F) 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 618.1899114614 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 618.1717739113 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6390 LenP2D= 16507. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 2.82D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3291436.pbs/chk.chk" B after Tr= -0.000138 -0.000123 -0.000762 Rot= 1.000000 0.000055 -0.000386 -0.000096 Ang= 0.05 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13179648. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 2076. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2073 1810. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 2076. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2088 1971. Error on total polarization charges = 0.00753 SCF Done: E(RwB97XD) = -576.905095536 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6390 LenP2D= 16507. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029433 0.000003533 0.000000417 2 8 -0.000000068 0.000000656 -0.000003231 3 6 -0.000000870 0.000001128 -0.000002920 4 1 -0.000001179 0.000001254 -0.000003982 5 1 -0.000001626 0.000000571 -0.000002150 6 1 -0.000000270 0.000000840 -0.000002123 7 6 0.000003103 0.000005382 -0.000007579 8 1 -0.000000551 -0.000001011 0.000008911 9 1 -0.000000914 -0.000004893 -0.000002961 10 1 -0.000005921 0.000004442 -0.000002328 11 8 -0.000006037 -0.000009440 -0.000003695 12 1 0.000000927 0.000003426 0.000000293 13 1 -0.000001345 0.000001302 -0.000002515 14 8 0.000004921 -0.000002251 0.000011569 15 6 0.000001229 -0.000001924 -0.000003133 16 1 0.000003614 -0.000000133 -0.000001964 17 1 0.000002820 0.000003801 -0.000000608 18 1 -0.000001217 0.000000334 0.000002406 19 6 0.000122538 -0.000372807 0.000102519 20 1 -0.000207020 0.000225566 0.000400939 21 1 -0.000283525 0.000117853 -0.000439982 22 1 0.000339728 0.000029223 -0.000049356 23 8 -0.000000191 -0.000002361 -0.000000213 24 1 0.000000782 -0.000000251 0.000000452 25 1 0.000000381 -0.000000803 0.000000215 26 8 0.000000139 -0.000001491 -0.000000597 27 1 0.000000895 -0.000000882 -0.000000384 28 1 0.000000224 -0.000001064 0.000002001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000439982 RMS 0.000099233 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 40 Point Number: 72 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09863 NET REACTION COORDINATE UP TO THIS POINT = 7.16364 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -576.870737 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.03436 -7.16364 2 -0.03435 -7.06501 3 -0.03435 -6.96665 4 -0.03434 -6.86874 5 -0.03433 -6.77060 6 -0.03432 -6.67313 7 -0.03431 -6.57371 8 -0.03429 -6.47513 9 -0.03428 -6.37652 10 -0.03426 -6.27816 11 -0.03425 -6.17979 12 -0.03423 -6.08044 13 -0.03422 -5.98171 14 -0.03421 -5.88318 15 -0.03420 -5.78456 16 -0.03418 -5.68615 17 -0.03417 -5.58678 18 -0.03416 -5.48767 19 -0.03415 -5.38899 20 -0.03413 -5.28989 21 -0.03412 -5.19089 22 -0.03411 -5.09126 23 -0.03409 -4.99181 24 -0.03407 -4.89261 25 -0.03405 -4.79325 26 -0.03403 -4.69412 27 -0.03401 -4.59441 28 -0.03398 -4.49504 29 -0.03395 -4.39566 30 -0.03391 -4.29615 31 -0.03388 -4.19660 32 -0.03383 -4.09673 33 -0.03378 -3.99704 34 -0.03372 -3.89729 35 -0.03366 -3.79748 36 -0.03358 -3.69765 37 -0.03350 -3.59772 38 -0.03341 -3.49787 39 -0.03331 -3.39801 40 -0.03321 -3.29815 41 -0.03308 -3.19829 42 -0.03294 -3.09839 43 -0.03278 -2.99851 44 -0.03259 -2.89864 45 -0.03237 -2.79874 46 -0.03211 -2.69882 47 -0.03180 -2.59889 48 -0.03144 -2.49895 49 -0.03100 -2.39901 50 -0.03049 -2.29905 51 -0.02988 -2.19909 52 -0.02920 -2.09912 53 -0.02842 -1.99914 54 -0.02755 -1.89917 55 -0.02658 -1.79919 56 -0.02549 -1.69922 57 -0.02430 -1.59924 58 -0.02301 -1.49926 59 -0.02163 -1.39929 60 -0.02016 -1.29931 61 -0.01858 -1.19934 62 -0.01695 -1.09936 63 -0.01527 -0.99939 64 -0.01351 -0.89942 65 -0.01174 -0.79945 66 -0.00995 -0.69950 67 -0.00814 -0.59954 68 -0.00635 -0.49960 69 -0.00458 -0.39967 70 -0.00289 -0.29974 71 -0.00143 -0.19987 72 -0.00039 -0.10000 73 0.00000 0.00000 74 -0.00045 0.10000 75 -0.00184 0.19991 76 -0.00422 0.29985 77 -0.00750 0.39981 78 -0.01145 0.49978 79 -0.01574 0.59974 80 -0.01992 0.69971 81 -0.02370 0.79966 82 -0.02697 0.89960 83 -0.02971 0.99953 84 -0.03197 1.09944 85 -0.03382 1.19934 86 -0.03533 1.29923 87 -0.03658 1.39913 88 -0.03762 1.49905 89 -0.03849 1.59899 90 -0.03920 1.69893 91 -0.03979 1.79888 92 -0.04027 1.89882 93 -0.04064 1.99874 94 -0.04091 2.09862 95 -0.04111 2.19847 96 -0.04124 2.29810 97 -0.04132 2.39729 98 -0.04136 2.49537 99 -0.04138 2.59367 100 -0.04140 2.69306 101 -0.04141 2.79266 102 -0.04142 2.89237 103 -0.04143 2.99220 104 -0.04144 3.09195 -------------------------------------------------------------------------- Total number of points: 103 Total number of gradient calculations: 104 Total number of Hessian calculations: 21 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.769506 -0.741854 -0.846549 2 8 0 2.786642 -0.584795 -0.488412 3 6 0 2.751873 0.818658 -0.605929 4 1 0 3.733880 1.279590 -0.394630 5 1 0 2.426810 1.147377 -1.609394 6 1 0 2.022917 1.199097 0.123825 7 6 0 -0.443891 -0.274034 -1.373686 8 1 0 -0.423927 -0.472687 -2.458405 9 1 0 -0.325766 0.802964 -1.210767 10 1 0 0.400878 -0.815610 -0.926228 11 8 0 -2.677604 0.038344 -0.604496 12 1 0 -2.280819 1.744753 -0.528260 13 1 0 3.349797 -0.937045 -1.184223 14 8 0 -0.592996 -0.582343 1.793902 15 6 0 0.606487 -1.238014 2.101867 16 1 0 1.026294 -0.920564 3.076697 17 1 0 0.406461 -2.319411 2.171866 18 1 0 1.385526 -1.092305 1.332010 19 6 0 -1.954760 -2.220580 -0.665712 20 1 0 -1.514123 -2.784147 -1.501191 21 1 0 -1.414199 -2.496859 0.253298 22 1 0 -3.018087 -2.465340 -0.548634 23 8 0 -1.917242 2.647066 -0.380935 24 1 0 -1.681479 2.963602 -1.259756 25 1 0 -0.601818 2.345673 0.691260 26 8 0 0.092849 2.020846 1.310970 27 1 0 0.007658 2.576581 2.092890 28 1 0 -0.381855 0.361035 1.638625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.572899 0.000000 3 C 4.789151 1.408794 0.000000 4 H 5.880282 2.093319 1.105188 0.000000 5 H 4.664782 2.094397 1.104837 1.789291 0.000000 6 H 4.369369 2.034792 1.099387 1.789600 1.780409 7 C 1.501327 3.364019 3.463573 4.563558 3.211992 8 H 2.116864 3.768447 3.896787 4.961552 3.387053 9 H 2.145577 3.483497 3.136549 4.168210 2.802534 10 H 2.173098 2.436560 2.881076 3.972575 2.902488 11 O 1.221450 5.500887 5.485263 6.533900 5.319287 12 H 2.558508 5.577413 5.117780 6.034138 4.866978 13 H 5.134139 0.961965 1.942790 2.384208 2.318942 14 O 2.895100 4.078102 4.348580 5.194066 4.867606 15 C 3.818989 3.448088 4.020540 4.727727 4.772539 16 H 4.820819 3.990184 4.423150 4.921566 5.310111 17 H 4.041577 3.968782 4.802560 5.532759 5.513471 18 H 3.850086 2.352579 3.045372 3.757916 3.840873 19 C 1.501217 5.018776 5.602940 6.684706 5.606410 20 H 2.159800 4.935529 5.655124 6.729039 5.567724 21 H 2.101415 4.674739 5.393244 6.417483 5.612792 22 H 2.148980 6.102045 6.639305 7.722517 6.619958 23 O 3.423946 5.708152 5.019396 5.814237 4.756991 24 H 3.729463 5.757620 4.968187 5.736763 4.505437 25 H 3.641589 4.632594 3.906625 4.594994 3.987670 26 O 3.969353 4.157362 3.491441 4.088476 3.839120 27 H 4.776047 4.937628 4.231387 4.664191 4.647777 28 H 3.052544 3.931698 3.881713 4.681575 4.365382 6 7 8 9 10 6 H 0.000000 7 C 3.240030 0.000000 8 H 3.930626 1.102940 0.000000 9 H 2.730269 1.095637 1.787043 0.000000 10 H 2.791534 1.098708 1.773547 1.796874 0.000000 11 O 4.896192 2.383004 2.962633 2.546242 3.210888 12 H 4.386923 2.857367 3.477146 2.274865 3.728986 13 H 2.834556 3.855846 4.010007 4.066706 2.962672 14 O 3.578503 3.186048 4.257080 3.319416 2.905393 15 C 3.443607 3.756597 4.737464 4.001028 3.064320 16 H 3.769041 4.731317 5.739433 4.814661 4.052847 17 H 4.380331 4.180623 5.053647 4.661286 3.443782 18 H 2.667676 3.367065 4.245620 3.603647 2.479058 19 C 5.304665 2.563785 2.934677 3.477431 2.755148 20 H 5.569341 2.731725 2.729035 3.789974 2.805878 21 H 5.048823 2.920535 3.525797 3.770544 2.740873 22 H 6.268335 3.479802 3.787818 4.285887 3.814907 23 O 4.228031 3.418939 4.034691 2.573350 4.202517 24 H 4.330164 3.467980 3.850491 2.551218 4.327805 25 H 2.919906 3.339432 4.230270 2.464520 3.689902 26 O 2.410341 3.572386 4.548951 2.831542 3.625661 27 H 3.136231 4.510770 5.495324 3.764444 4.558142 28 H 2.963088 3.079152 4.181210 2.884004 2.928418 11 12 13 14 15 11 O 0.000000 12 H 1.753591 0.000000 13 H 6.133272 6.271057 0.000000 14 O 3.237770 3.695478 4.953853 0.000000 15 C 4.442831 4.914367 4.291237 1.401252 0.000000 16 H 5.309383 5.571052 4.853285 2.093336 1.107838 17 H 4.772699 5.570420 4.673060 2.039406 1.101967 18 H 4.640845 4.995156 3.195918 2.094745 1.104904 19 C 2.372549 3.981090 5.482211 3.253909 3.896783 20 H 3.181856 4.695248 5.212482 4.068668 4.457527 21 H 2.959604 4.399219 5.214896 2.590986 3.014145 22 H 2.527347 4.274209 6.579484 3.861894 4.655000 23 O 2.726456 0.983902 6.421279 4.112497 5.256174 24 H 3.158918 1.542688 6.366670 4.804514 5.847125 25 H 3.363277 2.160411 5.468906 3.128765 4.036412 26 O 3.908291 3.015509 5.057946 2.734996 3.392567 27 H 4.574841 3.577638 5.852771 3.229393 3.861322 28 H 3.225861 3.196268 4.855791 0.979108 1.936071 16 17 18 19 20 16 H 0.000000 17 H 1.777551 0.000000 18 H 1.789547 1.780370 0.000000 19 C 4.958059 3.692828 4.052333 0.000000 20 H 5.557313 4.170848 4.392872 1.099907 0.000000 21 H 4.051209 2.650886 3.312831 1.101414 1.780660 22 H 5.646803 4.376065 4.981351 1.097397 1.808566 23 O 5.774739 6.048329 5.274974 4.876114 5.560176 24 H 6.420561 6.636697 5.707377 5.225257 5.755251 25 H 4.359973 4.997182 4.022411 4.952018 5.652804 26 O 3.555419 4.435914 3.370930 5.107805 5.794702 27 H 3.772998 4.912842 3.992265 5.871432 6.631036 28 H 2.386091 2.844394 2.308646 3.801148 4.586136 21 22 23 24 25 21 H 0.000000 22 H 1.793473 0.000000 23 O 5.207232 5.232273 0.000000 24 H 5.672513 5.636100 0.963383 0.000000 25 H 4.929694 5.524630 1.723594 2.313864 0.000000 26 O 4.878476 5.767315 2.700955 3.262769 0.985959 27 H 5.580821 6.446220 3.135286 3.774017 1.545751 28 H 3.339524 4.440970 3.414963 4.106457 2.210129 26 27 28 26 O 0.000000 27 H 0.963067 0.000000 28 H 1.757179 2.294934 0.000000 Symmetry turned off by external request. Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 Full point group C1 NOp 1 Rotational constants (GHZ): 0.9048745 0.6660363 0.5749481 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.25793 -19.25653 -19.25562 -19.25146 -19.22769 Alpha occ. eigenvalues -- -10.39820 -10.33013 -10.32149 -10.29614 -10.29312 Alpha occ. eigenvalues -- -1.14319 -1.10812 -1.09851 -1.08754 -1.07626 Alpha occ. eigenvalues -- -0.86079 -0.79766 -0.76304 -0.74907 -0.63449 Alpha occ. eigenvalues -- -0.61422 -0.60456 -0.59581 -0.58089 -0.55254 Alpha occ. eigenvalues -- -0.55075 -0.54571 -0.52023 -0.51685 -0.50279 Alpha occ. eigenvalues -- -0.49604 -0.49474 -0.47806 -0.47529 -0.45943 Alpha occ. eigenvalues -- -0.45777 -0.43764 -0.41660 -0.41198 -0.39831 Alpha occ. eigenvalues -- -0.37918 -0.35769 -0.34689 -0.33699 Alpha virt. eigenvalues -- 0.05771 0.12487 0.14796 0.15941 0.16812 Alpha virt. eigenvalues -- 0.18592 0.19241 0.20184 0.21384 0.22022 Alpha virt. eigenvalues -- 0.22722 0.24030 0.24135 0.25586 0.26041 Alpha virt. eigenvalues -- 0.27667 0.28494 0.29325 0.30554 0.31646 Alpha virt. eigenvalues -- 0.33605 0.36140 0.37828 0.40943 0.49755 Alpha virt. eigenvalues -- 0.51880 0.52672 0.54797 0.56867 0.57198 Alpha virt. eigenvalues -- 0.57841 0.59425 0.60587 0.61134 0.62414 Alpha virt. eigenvalues -- 0.62823 0.67438 0.68353 0.69053 0.69987 Alpha virt. eigenvalues -- 0.71390 0.72098 0.72795 0.73729 0.74923 Alpha virt. eigenvalues -- 0.75329 0.75339 0.76503 0.77025 0.77110 Alpha virt. eigenvalues -- 0.78222 0.79119 0.79877 0.81617 0.81968 Alpha virt. eigenvalues -- 0.83561 0.84409 0.87113 0.89204 0.89626 Alpha virt. eigenvalues -- 0.92914 1.02467 1.04074 1.05630 1.07071 Alpha virt. eigenvalues -- 1.08635 1.09476 1.10084 1.13322 1.13896 Alpha virt. eigenvalues -- 1.15077 1.18476 1.19889 1.22013 1.22889 Alpha virt. eigenvalues -- 1.24645 1.28828 1.31405 1.33346 1.36930 Alpha virt. eigenvalues -- 1.38122 1.40311 1.42168 1.44568 1.45180 Alpha virt. eigenvalues -- 1.48242 1.49695 1.51014 1.51529 1.52815 Alpha virt. eigenvalues -- 1.55097 1.56470 1.58713 1.60533 1.61241 Alpha virt. eigenvalues -- 1.62211 1.63046 1.64384 1.65177 1.66891 Alpha virt. eigenvalues -- 1.69540 1.70993 1.71722 1.72635 1.74769 Alpha virt. eigenvalues -- 1.77847 1.82827 1.83752 1.84506 1.87038 Alpha virt. eigenvalues -- 1.88029 1.88294 1.89718 1.90183 1.90853 Alpha virt. eigenvalues -- 1.91103 1.91758 1.93089 1.93932 1.95433 Alpha virt. eigenvalues -- 1.96709 1.99235 2.00380 2.04879 2.07851 Alpha virt. eigenvalues -- 2.10212 2.10994 2.15234 2.17500 2.26465 Alpha virt. eigenvalues -- 2.27810 2.29739 2.30728 2.33283 2.34249 Alpha virt. eigenvalues -- 2.39256 2.41497 2.43369 2.43810 2.45247 Alpha virt. eigenvalues -- 2.45487 2.47453 2.49092 2.55370 2.56862 Alpha virt. eigenvalues -- 2.57617 2.58961 2.65249 2.74813 2.75124 Alpha virt. eigenvalues -- 2.75889 2.77612 2.81694 2.84556 2.90633 Alpha virt. eigenvalues -- 2.92224 2.93037 2.94407 2.95545 2.98002 Alpha virt. eigenvalues -- 3.00881 3.01294 3.03702 3.04366 3.04949 Alpha virt. eigenvalues -- 3.05599 3.08886 3.11962 3.13762 3.16755 Alpha virt. eigenvalues -- 3.19294 3.23573 3.25162 3.26260 3.27905 Alpha virt. eigenvalues -- 3.28211 3.41375 3.43335 3.45550 3.58550 Alpha virt. eigenvalues -- 3.64559 3.71782 3.86141 3.91459 3.93595 Alpha virt. eigenvalues -- 3.94687 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.671513 0.000416 0.000089 0.000007 -0.000000 -0.000202 2 O 0.000416 7.774105 0.288825 -0.025854 -0.026486 -0.031939 3 C 0.000089 0.288825 4.503656 0.393064 0.400662 0.369676 4 H 0.000007 -0.025854 0.393064 0.663850 -0.036241 -0.023366 5 H -0.000000 -0.026486 0.400662 -0.036241 0.665547 -0.029422 6 H -0.000202 -0.031939 0.369676 -0.023366 -0.029422 0.640526 7 C 0.354550 -0.013047 0.003206 -0.000183 0.001284 0.000968 8 H 0.000306 0.000216 -0.000243 -0.000004 0.000132 0.000107 9 H -0.012645 -0.000916 0.000487 -0.000134 0.001209 0.001642 10 H -0.004775 0.038384 -0.005945 0.001308 -0.004270 -0.003394 11 O 0.599034 -0.000000 -0.000001 -0.000000 0.000001 -0.000006 12 H -0.010338 0.000000 0.000013 0.000001 -0.000002 -0.000062 13 H -0.000009 0.325999 -0.022993 -0.005191 -0.007573 0.008196 14 O 0.028433 0.000055 -0.000229 0.000001 0.000011 0.000667 15 C -0.002381 -0.013396 -0.000231 -0.000092 -0.000279 0.005880 16 H 0.000296 0.000160 -0.000034 0.000002 0.000004 0.000028 17 H -0.000825 0.000226 -0.000020 0.000002 0.000000 0.000013 18 H -0.000328 0.040049 -0.002244 0.000198 0.001328 -0.009430 19 C 0.361415 -0.000034 0.000002 -0.000000 -0.000000 -0.000006 20 H -0.014786 0.000004 0.000001 0.000000 -0.000000 -0.000001 21 H 0.002853 -0.000017 -0.000002 -0.000000 0.000002 -0.000003 22 H -0.008909 -0.000000 0.000000 -0.000000 0.000000 0.000000 23 O 0.003031 0.000000 -0.000002 -0.000000 -0.000027 -0.000125 24 H 0.000129 0.000000 -0.000002 0.000000 -0.000008 -0.000007 25 H 0.001149 0.000005 0.000579 -0.000007 -0.000017 -0.002242 26 O -0.000490 0.000043 -0.013884 0.000160 0.000107 0.044992 27 H -0.000032 -0.000004 0.000579 -0.000016 -0.000000 -0.002054 28 H -0.000244 0.000028 0.000707 0.000001 -0.000029 -0.001755 7 8 9 10 11 12 1 C 0.354550 0.000306 -0.012645 -0.004775 0.599034 -0.010338 2 O -0.013047 0.000216 -0.000916 0.038384 -0.000000 0.000000 3 C 0.003206 -0.000243 0.000487 -0.005945 -0.000001 0.000013 4 H -0.000183 -0.000004 -0.000134 0.001308 -0.000000 0.000001 5 H 0.001284 0.000132 0.001209 -0.004270 0.000001 -0.000002 6 H 0.000968 0.000107 0.001642 -0.003394 -0.000006 -0.000062 7 C 4.862911 0.358441 0.343696 0.345297 -0.079819 -0.002858 8 H 0.358441 0.581584 -0.011727 -0.007483 0.000825 0.000157 9 H 0.343696 -0.011727 0.644038 -0.017524 -0.003715 -0.001043 10 H 0.345297 -0.007483 -0.017524 0.588300 0.002630 0.000183 11 O -0.079819 0.000825 -0.003715 0.002630 7.820780 0.067073 12 H -0.002858 0.000157 -0.001043 0.000183 0.067073 0.462984 13 H 0.000310 0.000001 0.000020 -0.000629 0.000000 0.000000 14 O 0.001002 0.000427 -0.001224 0.003026 -0.002464 -0.000059 15 C 0.001619 0.000002 -0.000168 0.000505 0.000002 -0.000026 16 H 0.000047 0.000006 -0.000018 0.000135 -0.000009 -0.000000 17 H 0.000178 -0.000002 -0.000000 0.000167 0.000013 -0.000002 18 H -0.002502 -0.000218 0.000354 -0.000083 0.000025 -0.000001 19 C -0.116499 -0.001846 0.009392 0.003242 -0.075132 0.001805 20 H 0.002818 0.000977 0.000115 -0.001601 0.002175 -0.000066 21 H -0.001203 0.000097 -0.000233 0.000518 -0.000418 -0.000097 22 H 0.010702 -0.000469 -0.000410 -0.000188 0.008069 -0.000073 23 O -0.010067 -0.000018 0.027805 0.000056 -0.022719 0.323753 24 H -0.000740 0.000004 0.004514 0.000033 0.000846 -0.019368 25 H -0.001329 0.000054 0.001031 0.000016 0.000603 -0.010473 26 O -0.000737 0.000030 0.003377 -0.000201 -0.000098 0.003034 27 H 0.000135 -0.000005 -0.000387 0.000013 -0.000007 -0.000002 28 H -0.001076 0.000056 0.000599 -0.000608 0.001481 0.000988 13 14 15 16 17 18 1 C -0.000009 0.028433 -0.002381 0.000296 -0.000825 -0.000328 2 O 0.325999 0.000055 -0.013396 0.000160 0.000226 0.040049 3 C -0.022993 -0.000229 -0.000231 -0.000034 -0.000020 -0.002244 4 H -0.005191 0.000001 -0.000092 0.000002 0.000002 0.000198 5 H -0.007573 0.000011 -0.000279 0.000004 0.000000 0.001328 6 H 0.008196 0.000667 0.005880 0.000028 0.000013 -0.009430 7 C 0.000310 0.001002 0.001619 0.000047 0.000178 -0.002502 8 H 0.000001 0.000427 0.000002 0.000006 -0.000002 -0.000218 9 H 0.000020 -0.001224 -0.000168 -0.000018 -0.000000 0.000354 10 H -0.000629 0.003026 0.000505 0.000135 0.000167 -0.000083 11 O 0.000000 -0.002464 0.000002 -0.000009 0.000013 0.000025 12 H 0.000000 -0.000059 -0.000026 -0.000000 -0.000002 -0.000001 13 H 0.507050 -0.000010 0.000568 -0.000016 -0.000014 -0.002344 14 O -0.000010 7.863346 0.315002 -0.029656 -0.036589 -0.031613 15 C 0.000568 0.315002 4.486341 0.394297 0.390822 0.365810 16 H -0.000016 -0.029656 0.394297 0.698172 -0.034491 -0.037874 17 H -0.000014 -0.036589 0.390822 -0.034491 0.674513 -0.027479 18 H -0.002344 -0.031613 0.365810 -0.037874 -0.027479 0.682363 19 C 0.000002 -0.015925 0.000276 -0.000147 0.001324 0.000041 20 H 0.000000 0.000259 -0.000060 0.000003 -0.000108 0.000036 21 H -0.000001 0.016241 -0.000259 0.000426 -0.001468 0.000051 22 H 0.000000 0.000081 0.000018 0.000000 -0.000011 -0.000001 23 O 0.000000 -0.000041 0.000002 0.000000 0.000000 0.000002 24 H -0.000000 0.000004 0.000001 -0.000000 -0.000000 -0.000000 25 H 0.000000 0.001995 -0.000072 0.000029 0.000006 -0.000110 26 O -0.000007 -0.025404 -0.000452 0.000389 -0.000050 0.000093 27 H 0.000001 0.001193 0.000077 -0.000072 0.000012 -0.000029 28 H 0.000001 0.319536 -0.033605 -0.006114 0.006805 0.000220 19 20 21 22 23 24 1 C 0.361415 -0.014786 0.002853 -0.008909 0.003031 0.000129 2 O -0.000034 0.000004 -0.000017 -0.000000 0.000000 0.000000 3 C 0.000002 0.000001 -0.000002 0.000000 -0.000002 -0.000002 4 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 5 H -0.000000 -0.000000 0.000002 0.000000 -0.000027 -0.000008 6 H -0.000006 -0.000001 -0.000003 0.000000 -0.000125 -0.000007 7 C -0.116499 0.002818 -0.001203 0.010702 -0.010067 -0.000740 8 H -0.001846 0.000977 0.000097 -0.000469 -0.000018 0.000004 9 H 0.009392 0.000115 -0.000233 -0.000410 0.027805 0.004514 10 H 0.003242 -0.001601 0.000518 -0.000188 0.000056 0.000033 11 O -0.075132 0.002175 -0.000418 0.008069 -0.022719 0.000846 12 H 0.001805 -0.000066 -0.000097 -0.000073 0.323753 -0.019368 13 H 0.000002 0.000000 -0.000001 0.000000 0.000000 -0.000000 14 O -0.015925 0.000259 0.016241 0.000081 -0.000041 0.000004 15 C 0.000276 -0.000060 -0.000259 0.000018 0.000002 0.000001 16 H -0.000147 0.000003 0.000426 0.000000 0.000000 -0.000000 17 H 0.001324 -0.000108 -0.001468 -0.000011 0.000000 -0.000000 18 H 0.000041 0.000036 0.000051 -0.000001 0.000002 -0.000000 19 C 4.763954 0.377572 0.362274 0.362503 -0.000022 0.000016 20 H 0.377572 0.592924 -0.009441 -0.017545 0.000001 -0.000001 21 H 0.362274 -0.009441 0.559597 -0.007709 0.000005 -0.000000 22 H 0.362503 -0.017545 -0.007709 0.599536 0.000003 -0.000002 23 O -0.000022 0.000001 0.000005 0.000003 7.627256 0.334772 24 H 0.000016 -0.000001 -0.000000 -0.000002 0.334772 0.485398 25 H 0.000002 -0.000000 -0.000010 -0.000000 0.082987 -0.006838 26 O 0.000010 0.000000 0.000016 0.000000 -0.027781 0.001053 27 H 0.000002 -0.000000 -0.000002 -0.000000 0.000037 0.000055 28 H 0.000577 0.000019 -0.000858 -0.000026 0.000404 -0.000090 25 26 27 28 1 C 0.001149 -0.000490 -0.000032 -0.000244 2 O 0.000005 0.000043 -0.000004 0.000028 3 C 0.000579 -0.013884 0.000579 0.000707 4 H -0.000007 0.000160 -0.000016 0.000001 5 H -0.000017 0.000107 -0.000000 -0.000029 6 H -0.002242 0.044992 -0.002054 -0.001755 7 C -0.001329 -0.000737 0.000135 -0.001076 8 H 0.000054 0.000030 -0.000005 0.000056 9 H 0.001031 0.003377 -0.000387 0.000599 10 H 0.000016 -0.000201 0.000013 -0.000608 11 O 0.000603 -0.000098 -0.000007 0.001481 12 H -0.010473 0.003034 -0.000002 0.000988 13 H 0.000000 -0.000007 0.000001 0.000001 14 O 0.001995 -0.025404 0.001193 0.319536 15 C -0.000072 -0.000452 0.000077 -0.033605 16 H 0.000029 0.000389 -0.000072 -0.006114 17 H 0.000006 -0.000050 0.000012 0.006805 18 H -0.000110 0.000093 -0.000029 0.000220 19 C 0.000002 0.000010 0.000002 0.000577 20 H -0.000000 0.000000 -0.000000 0.000019 21 H -0.000010 0.000016 -0.000002 -0.000858 22 H -0.000000 0.000000 -0.000000 -0.000026 23 O 0.082987 -0.027781 0.000037 0.000404 24 H -0.006838 0.001053 0.000055 -0.000090 25 H 0.472384 0.306094 -0.011509 -0.006622 26 O 0.306094 7.616127 0.325068 0.087715 27 H -0.011509 0.325068 0.496788 -0.003626 28 H -0.006622 0.087715 -0.003626 0.472397 Mulliken charges: 1 1 C 0.032744 2 O -0.356821 3 C 0.084282 4 H 0.032496 5 H 0.034070 6 H 0.031319 7 C -0.057102 8 H 0.078593 9 H 0.011865 10 H 0.062884 11 O -0.319172 12 H 0.184479 13 H 0.196637 14 O -0.408064 15 C 0.089801 16 H 0.014436 17 H 0.026976 18 H 0.023685 19 C -0.034797 20 H 0.066703 21 H 0.079640 22 H 0.054432 23 O -0.339312 24 H 0.200231 25 H 0.172294 26 O -0.319205 27 H 0.193786 28 H 0.163119 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.032744 2 O -0.160184 3 C 0.182167 7 C 0.096240 11 O -0.319172 14 O -0.244945 15 C 0.154899 19 C 0.165977 23 O 0.045398 26 O 0.046876 APT charges: 1 1 C -0.593387 2 O -0.937553 3 C -0.614009 4 H 0.657087 5 H 0.223129 6 H -0.130682 7 C -0.545503 8 H 0.493583 9 H 0.041250 10 H 0.057419 11 O 0.097409 12 H -0.053485 13 H 0.844265 14 O -0.369756 15 C -0.694304 16 H 0.475961 17 H 0.424747 18 H -0.020093 19 C -0.668640 20 H 0.385256 21 H 0.058500 22 H 0.627761 23 O -0.420768 24 H 0.536434 25 H 0.231204 26 O -1.053862 27 H 0.845050 28 H 0.102990 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.593387 2 O -0.093288 3 C 0.135525 7 C 0.046748 11 O 0.097409 14 O -0.266766 15 C 0.186311 19 C 0.402876 23 O 0.062181 26 O 0.022392 Electronic spatial extent (au): = 2400.9287 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6389 Y= 0.5241 Z= -4.1917 Tot= 5.5756 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.0833 YY= -55.3322 ZZ= -55.4118 XY= 2.0896 XZ= -0.5775 YZ= 3.1352 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.4742 YY= 4.2769 ZZ= 4.1973 XY= 2.0896 XZ= -0.5775 YZ= 3.1352 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 102.1344 YYY= 8.8370 ZZZ= -12.0914 XYY= 13.9887 XXY= -11.9219 XXZ= -25.3337 XZZ= 20.9947 YZZ= 18.0508 YYZ= -5.1625 XYZ= 4.4482 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1340.0047 YYYY= -834.1213 ZZZZ= -602.2636 XXXY= -14.2350 XXXZ= -128.9019 YYYX= -14.5067 YYYZ= 5.5875 ZZZX= -42.8035 ZZZY= 36.6150 XXYY= -378.3608 XXZZ= -307.6497 YYZZ= -187.0669 XXYZ= 11.2372 YYXZ= -1.7236 ZZXY= -35.8312 N-N= 6.181717739113D+02 E-N=-2.589193183711D+03 KE= 5.716269528455D+02 Atomic contributions to Alpha molecular orbitals: Alpha occ 1 OE=-19.258 is O11-s=0.9970 Alpha occ 2 OE=-19.257 is O23-s=0.9993 Alpha occ 3 OE=-19.256 is O2-s=0.9995 Alpha occ 4 OE=-19.251 is O26-s=1.0002 Alpha occ 5 OE=-19.228 is O14-s=0.9992 Alpha occ 6 OE=-10.398 is C1-s=0.9998 Alpha occ 7 OE=-10.330 is C3-s=0.9994 Alpha occ 8 OE=-10.321 is C15-s=0.9995 Alpha occ 9 OE=-10.296 is C19-s=0.9977 Alpha occ 10 OE=-10.293 is C7-s=0.9973 Alpha occ 11 OE=-1.143 is O11-s=0.6059 C1-s=0.1962 Alpha occ 12 OE=-1.108 is O2-s=0.7103 Alpha occ 13 OE=-1.099 is O23-s=0.3364 O26-s=0.3001 Alpha occ 14 OE=-1.088 is O14-s=0.3734 O23-s=0.2750 Alpha occ 15 OE=-1.076 is O26-s=0.3574 O14-s=0.2640 O23-s=0.1052 Alpha occ 16 OE=-0.861 is C19-s=0.2108 C7-s=0.1942 C1-s=0.1747 C1-p=0.1289 Alpha occ 17 OE=-0.798 is C7-s=0.2451 C19-s=0.2282 C1-p=0.1835 Alpha occ 18 OE=-0.763 is C3-s=0.4103 O2-p=0.1536 H6-s=0.1082 Alpha occ 19 OE=-0.749 is C15-s=0.4043 O14-p=0.1309 H17-s=0.1162 Alpha occ 20 OE=-0.634 is O23-p=0.2283 O11-p=0.1602 H12-s=0.1069 Alpha occ 21 OE=-0.614 is O26-p=0.4717 H25-s=0.1659 H27-s=0.1509 Alpha occ 22 OE=-0.605 is O23-p=0.2803 Alpha occ 23 OE=-0.596 is O2-p=0.3668 C3-p=0.2203 H13-s=0.1314 Alpha occ 24 OE=-0.581 is O14-p=0.3389 C15-p=0.2109 H28-s=0.1362 Alpha occ 25 OE=-0.553 is C1-p=0.2117 C19-p=0.1481 C7-p=0.1477 O11-p=0.1432 Alpha occ 26 OE=-0.551 is C1-p=0.2248 O11-p=0.1811 C19-p=0.1465 C7-p=0.1463 Alpha occ 27 OE=-0.546 is O11-p=0.2572 C1-p=0.1428 C19-p=0.1355 C7-p=0.1334 Alpha occ 28 OE=-0.520 is C3-p=0.3803 O2-p=0.2164 H4-s=0.1467 H5-s=0.1097 Alpha occ 29 OE=-0.517 is O2-p=0.2202 C3-p=0.2134 C15-p=0.1352 H6-s=0.1007 Alpha occ 30 OE=-0.503 is C15-p=0.2312 O14-p=0.1137 Alpha occ 31 OE=-0.496 is C15-p=0.2013 O23-p=0.1509 O14-p=0.1043 Alpha occ 32 OE=-0.495 is O14-p=0.2326 C15-p=0.2163 Alpha occ 33 OE=-0.478 is O26-p=0.1565 C19-p=0.1377 C7-p=0.1230 O11-p=0.1175 Alpha occ 34 OE=-0.475 is C19-p=0.2642 C7-p=0.2326 H21-s=0.1374 H8-s=0.1206 Alpha occ 35 OE=-0.459 is O23-p=0.2421 O26-p=0.1695 C19-p=0.1232 Alpha occ 36 OE=-0.458 is C7-p=0.1934 O23-p=0.1462 H9-s=0.1273 C19-p=0.1044 Alpha occ 37 OE=-0.438 is O11-p=0.5110 Alpha occ 38 OE=-0.417 is O26-p=0.2663 O2-p=0.2588 Alpha occ 39 OE=-0.412 is O26-p=0.2351 O14-p=0.1373 Alpha occ 40 OE=-0.398 is O23-p=0.7760 O26-p=0.1218 Alpha occ 41 OE=-0.379 is O26-p=0.4096 O14-p=0.2905 Alpha occ 42 OE=-0.358 is O2-p=0.6826 Alpha occ 43 OE=-0.347 is O11-p=0.5987 C7-p=0.1081 C19-p=0.1034 Alpha occ 44 OE=-0.337 is O14-p=0.7087 Alpha vir 45 OE=0.058 is C1-p=0.5640 O11-p=0.2571 Alpha vir 46 OE=0.125 is H27-s=0.1597 H24-s=0.1305 H8-s=0.1204 Alpha vir 47 OE=0.148 is H13-s=0.4339 H24-s=0.1601 H27-s=0.1145 Alpha vir 48 OE=0.159 is H21-s=0.2639 H17-s=0.1976 C19-s=-0.1812 H20-s=0.1757 H5-s=0.1180 Alpha vir 49 OE=0.168 is H27-s=0.3383 H24-s=0.1727 H20-s=0.1202 H16-s=0.1135 Alpha vir 50 OE=0.186 is H5-s=0.2158 H4-s=0.1951 H24-s=0.1853 Alpha vir 51 OE=0.192 is H17-s=0.2781 H8-s=0.1521 H16-s=0.1191 Alpha vir 52 OE=0.202 is H22-s=0.6102 H8-s=0.2404 Alpha vir 53 OE=0.214 is H16-s=0.3497 H4-s=0.1563 H8-s=0.1130 Alpha vir 54 OE=0.220 is H4-s=0.3112 H20-s=0.2335 H16-s=0.2238 Alpha vir 55 OE=0.227 is H20-s=0.2417 H4-s=0.1500 H5-s=0.1345 Alpha vir 56 OE=0.240 is H5-s=0.1696 C15-p=0.1331 H17-s=0.1326 H9-s=0.1052 Alpha vir 57 OE=0.241 is H6-s=0.2095 H8-s=0.1372 H10-s=0.1227 Alpha vir 58 OE=0.256 is H10-s=0.2461 H6-s=0.1360 H9-s=0.1170 Alpha vir 59 OE=0.260 is H9-s=0.2715 H10-s=0.1439 Alpha vir 60 OE=0.277 is C3-p=0.2602 C7-p=0.1541 H12-s=0.1142 Alpha vir 61 OE=0.285 is H12-s=0.3945 C1-s=0.1380 H6-s=0.1129 Alpha vir 62 OE=0.293 is H21-s=0.3886 C15-p=0.1694 H17-s=0.1415 Alpha vir 63 OE=0.306 is C19-p=0.2398 C3-p=0.2393 C7-p=0.1064 Alpha vir 64 OE=0.316 is H18-s=0.4214 H6-s=0.2465 Alpha vir 65 OE=0.336 is H25-s=0.5624 Alpha vir 66 OE=0.361 is C19-p=0.2402 H25-s=0.2139 C1-p=0.1503 H9-s=0.1181 C1-s=0.1011 Alpha vir 67 OE=0.378 is H28-s=0.4360 C15-p=0.1397 C19-p=0.1035 Alpha vir 68 OE=0.409 is C1-p=0.4931 C1-s=0.2188 H12-s=0.1711 C7-p=0.1240 O11-s=-0.1240 C19-p=-0.1090 Alpha vir 69 OE=0.498 is C7-p=0.2694 C3-p=0.1588 C19-p=0.1556 Alpha vir 70 OE=0.519 is C7-p=0.2833 Alpha vir 71 OE=0.527 is C15-p=0.2498 C3-p=0.2466 Alpha vir 72 OE=0.548 is C19-p=0.4547 H20-s=0.1100 C1-p=0.1074 Alpha vir 73 OE=0.569 is C15-p=0.2657 C15-s=0.1064 C1-p=0.1057 Alpha vir 74 OE=0.572 is C3-p=0.5964 C3-s=0.1080 Alpha vir 75 OE=0.578 is C7-p=0.3329 C15-p=0.1426 Alpha vir 76 OE=0.594 is C15-p=0.2951 C3-p=0.1041 C19-p=0.1006 Alpha vir 77 OE=0.606 is C1-p=0.1987 H28-s=0.1261 Alpha vir 78 OE=0.611 is C19-p=0.2358 C3-p=0.1808 C15-p=0.1057 Alpha vir 79 OE=0.624 is C1-p=0.2266 H12-s=0.1394 C1-s=0.1104 Alpha vir 80 OE=0.628 is H12-s=0.1344 C1-s=0.1185 C1-p=0.1023 Alpha vir 81 OE=0.674 is C19-p=0.1936 H25-s=0.1520 Alpha vir 82 OE=0.684 is H13-s=0.2303 C1-s=0.1620 C3-p=0.1173 Alpha vir 83 OE=0.691 is H27-s=0.2923 Alpha vir 84 OE=0.700 is C1-p=0.1421 H8-s=0.1213 Alpha vir 85 OE=0.714 is H25-s=0.1886 C7-p=0.1117 Alpha vir 86 OE=0.721 is H24-s=0.3667 C1-p=0.1014 Alpha vir 87 OE=0.728 is C1-p=0.2170 C19-p=0.1357 H4-s=0.1310 H13-s=0.1015 Alpha vir 88 OE=0.737 is C7-p=0.1786 C1-p=0.1529 C19-s=0.1323 C7-s=0.1232 Alpha vir 89 OE=0.749 is H4-s=0.1407 C1-p=0.1269 C7-p=0.1234 Alpha vir 90 OE=0.753 is C1-p=0.4168 C19-p=0.1887 C3-p=0.1030 Alpha vir 91 OE=0.753 is C15-p=0.3320 C15-s=0.2989 Alpha vir 92 OE=0.765 is C15-p=0.1990 C19-p=0.1386 C1-p=0.1056 Alpha vir 93 OE=0.770 is C19-s=0.1523 C19-p=0.1479 C3-s=0.1097 C3-p=0.1061 C7-p=0.1056 H5-s=0.1044 Alpha vir 94 OE=0.771 is C15-p=0.2169 C3-p=0.1454 C7-p=0.1418 Alpha vir 95 OE=0.782 is C3-s=0.3942 C3-p=0.1884 C1-p=0.1646 H4-s=-0.1438 C7-p=0.1132 Alpha vir 96 OE=0.791 is C19-p=0.1862 C15-p=0.1388 H28-s=0.1239 Alpha vir 97 OE=0.799 is C1-p=0.5285 C3-s=0.2536 C19-p=0.1231 C7-s=-0.1043 Alpha vir 98 OE=0.816 is C15-s=0.3540 C19-p=0.1523 H17-s=-0.1298 Alpha vir 99 OE=0.820 is C7-p=0.2423 H28-s=0.1664 C3-p=0.1262 Alpha vir 100 OE=0.836 is C7-p=0.2476 C1-p=0.1566 C15-s=0.1316 H9-s=0.1282 Alpha vir 101 OE=0.844 is H18-s=0.2568 C15-p=0.1296 H10-s=0.1220 Alpha vir 102 OE=0.871 is C15-p=0.2148 C15-s=0.1306 H6-s=0.1253 C7-s=0.1152 Alpha vir 103 OE=0.892 is C19-s=0.3518 C1-s=-0.3119 C7-s=0.3037 C7-p=0.1716 H21-s=0.1242 C19-p=0.1050 Alpha vir 104 OE=0.896 is C19-s=0.2269 C7-s=0.1946 C15-p=0.1398 C15-s=0.1387 H17-s=0.1117 Alpha vir 105 OE=0.929 is C7-p=0.2010 C3-s=0.1830 C3-p=0.1692 C7-s=0.1067 Alpha vir 106 OE=1.025 is O11-p=0.4341 O23-p=0.2343 C7-s=0.1193 Alpha vir 107 OE=1.041 is O23-p=0.3511 O11-p=0.1364 O14-p=0.1139 Alpha vir 108 OE=1.056 is O23-p=0.2544 O2-p=0.2302 O11-p=0.1360 O23-s=0.1023 Alpha vir 109 OE=1.071 is C19-s=0.3834 O26-p=0.2149 C7-s=0.1081 Alpha vir 110 OE=1.086 is O23-p=0.3245 O2-p=0.2124 O23-s=0.1615 Alpha vir 111 OE=1.095 is O2-p=0.2565 O11-p=0.2129 O26-p=0.1241 Alpha vir 112 OE=1.101 is O14-p=0.2836 O26-p=0.1986 O2-p=0.1323 Alpha vir 113 OE=1.133 is O26-p=0.2305 O14-p=0.1454 O2-p=0.1439 Alpha vir 114 OE=1.139 is O26-p=0.2220 O14-p=0.2162 Alpha vir 115 OE=1.151 is O26-p=0.2391 O23-p=0.1207 O11-p=0.1131 Alpha vir 116 OE=1.185 is O26-p=0.3534 O23-p=0.1680 O11-p=0.1163 Alpha vir 117 OE=1.199 is O14-p=0.1705 Alpha vir 118 OE=1.220 is O2-p=0.2462 Alpha vir 119 OE=1.229 is O23-p=0.3329 O14-p=0.1070 Alpha vir 120 OE=1.246 is O2-p=0.1748 Alpha vir 121 OE=1.288 is O11-p=0.2033 O23-p=0.2011 O23-s=0.1592 O26-p=0.1181 Alpha vir 122 OE=1.314 is C3-d=0.1292 H4-p=0.1022 Alpha vir 123 OE=1.333 is H13-p=0.0873 Alpha vir 124 OE=1.369 is O11-p=0.1791 Alpha vir 125 OE=1.381 is H12-p=0.0942 Alpha vir 126 OE=1.403 is O14-p=0.1871 H28-p=0.1115 Alpha vir 127 OE=1.422 is O11-p=0.2340 H20-p=0.1192 Alpha vir 128 OE=1.446 is H24-p=0.2379 H25-p=0.1325 Alpha vir 129 OE=1.452 is O14-p=0.1465 Alpha vir 130 OE=1.482 is O14-p=0.1251 H25-p=0.1221 H27-p=0.1045 Alpha vir 131 OE=1.497 is O14-p=0.1699 O2-s=0.1483 O2-p=0.1270 Alpha vir 132 OE=1.510 is H24-p=0.1262 O26-s=0.1081 Alpha vir 133 OE=1.515 is O2-p=0.1384 Alpha vir 134 OE=1.528 is O2-s=0.2437 H13-p=0.1456 O2-p=0.1423 H6-p=0.1241 Alpha vir 135 OE=1.551 is H28-p=0.1395 Alpha vir 136 OE=1.565 is O23-s=0.1700 O11-p=0.1537 H12-p=0.1133 Alpha vir 137 OE=1.587 is H13-p=0.3915 Alpha vir 138 OE=1.605 is H20-p=0.1434 O14-s=0.1386 H22-p=0.1041 H21-p=0.1024 Alpha vir 139 OE=1.612 is H22-p=0.1753 O14-s=0.1368 H21-p=0.1291 H20-p=0.1241 Alpha vir 140 OE=1.622 is H4-p=0.3028 H5-p=0.2711 H6-p=0.2656 Alpha vir 141 OE=1.630 is H17-p=0.2522 H18-p=0.2447 H16-p=0.1925 Alpha vir 142 OE=1.644 is H10-p=0.2175 H8-p=0.1492 H9-p=0.1369 Alpha vir 143 OE=1.652 is H28-p=0.1735 H18-p=0.1624 H16-p=0.1125 Alpha vir 144 OE=1.669 is C1-d=0.2032 H10-p=0.1081 H21-p=0.1053 H8-p=0.1052 Alpha vir 145 OE=1.695 is C1-d=0.2308 H21-p=0.1280 H20-p=0.1102 Alpha vir 146 OE=1.710 is H12-p=0.1268 O2-s=0.1231 H13-p=0.1120 O2-p=0.1092 Alpha vir 147 OE=1.717 is H13-p=0.1136 Alpha vir 148 OE=1.726 is C1-d=0.1644 H8-p=0.1010 Alpha vir 149 OE=1.748 is H25-p=0.1939 H27-p=0.1628 H28-p=0.1100 O26-p=0.1057 Alpha vir 150 OE=1.778 is O11-s=0.1543 Alpha vir 151 OE=1.828 is O11-s=0.1535 H22-p=0.1016 Alpha vir 152 OE=1.838 is H8-p=0.0911 Alpha vir 153 OE=1.845 is H4-p=0.1894 H6-p=0.1468 Alpha vir 154 OE=1.870 is H16-p=0.1566 H17-p=0.1150 Alpha vir 155 OE=1.880 is H21-p=0.1074 Alpha vir 156 OE=1.883 is H21-p=0.1565 H22-p=0.1418 H20-p=0.1095 Alpha vir 157 OE=1.897 is H6-p=0.0969 Alpha vir 158 OE=1.902 is H12-p=0.1412 H24-p=0.1266 Alpha vir 159 OE=1.909 is C15-d=0.1451 H18-p=0.1376 H17-p=0.1291 Alpha vir 160 OE=1.911 is H12-p=0.2229 H24-p=0.1935 Alpha vir 161 OE=1.918 is H6-p=0.1151 H25-p=0.1026 Alpha vir 162 OE=1.931 is H25-p=0.2139 H27-p=0.1174 C3-d=0.1039 Alpha vir 163 OE=1.939 is H17-p=0.1817 C15-d=0.1544 Alpha vir 164 OE=1.954 is C1-d=0.0963 Alpha vir 165 OE=1.967 is C3-d=0.2102 H5-p=0.1399 H4-p=0.1375 Alpha vir 166 OE=1.992 is H4-p=0.1667 C3-d=0.1484 H10-p=0.1265 Alpha vir 167 OE=2.004 is H16-p=0.2798 C15-d=0.2700 Alpha vir 168 OE=2.049 is H22-p=0.1968 H9-p=0.1646 C7-d=0.1134 Alpha vir 169 OE=2.079 is C3-d=0.2335 H6-p=0.1571 H13-p=0.1469 H5-p=0.1360 H4-p=0.1181 Alpha vir 170 OE=2.102 is H28-p=0.1593 C15-d=0.1585 H18-p=0.1103 H17-p=0.1070 Alpha vir 171 OE=2.110 is H20-p=0.1409 Alpha vir 172 OE=2.152 is C1-d=0.1803 H21-p=0.1199 H20-p=0.1045 Alpha vir 173 OE=2.175 is H8-p=0.2156 H10-p=0.2034 C1-d=0.1706 H9-p=0.1010 Alpha vir 174 OE=2.265 is C1-d=0.2238 H22-p=0.1065 H20-p=0.1061 Alpha vir 175 OE=2.278 is H13-p=0.4656 C3-d=0.1425 Alpha vir 176 OE=2.297 is H27-p=0.3717 H24-p=0.3266 Alpha vir 177 OE=2.307 is H24-p=0.3751 H27-p=0.2946 Alpha vir 178 OE=2.333 is C3-d=0.1502 C15-d=0.1306 H13-p=0.1107 H5-p=0.1002 Alpha vir 179 OE=2.342 is C15-d=0.1893 C3-d=0.1146 H16-p=0.1014 Alpha vir 180 OE=2.393 is C1-d=0.2515 C19-d=0.1076 Alpha vir 181 OE=2.415 is H12-p=0.3321 O11-d=0.1697 Alpha vir 182 OE=2.434 is C3-d=0.2760 H6-p=0.1708 C15-d=0.1117 Alpha vir 183 OE=2.438 is C15-d=0.3068 H17-p=0.1642 Alpha vir 184 OE=2.452 is C19-d=0.1515 C15-d=0.1258 H21-p=0.1076 Alpha vir 185 OE=2.455 is C15-d=0.2936 Alpha vir 186 OE=2.475 is C19-d=0.1774 C7-d=0.1735 Alpha vir 187 OE=2.491 is C3-d=0.3973 H5-p=0.1437 H13-p=0.1173 H4-p=0.1123 Alpha vir 188 OE=2.554 is H25-p=0.2412 H28-p=0.1380 Alpha vir 189 OE=2.569 is C19-d=0.2233 C7-d=0.2110 Alpha vir 190 OE=2.576 is C19-d=0.2650 Alpha vir 191 OE=2.590 is C7-d=0.3486 O11-d=0.1665 Alpha vir 192 OE=2.652 is H28-p=0.3165 H25-p=0.2133 Alpha vir 193 OE=2.748 is H5-p=0.2299 H4-p=0.1872 H6-p=0.1548 C3-d=0.1335 Alpha vir 194 OE=2.751 is C19-d=0.1382 C1-d=0.1367 H22-p=0.1141 C7-d=0.1126 H9-p=0.1085 Alpha vir 195 OE=2.759 is H16-p=0.1907 H18-p=0.1482 H17-p=0.1345 C15-d=0.1214 Alpha vir 196 OE=2.776 is O11-d=0.6557 Alpha vir 197 OE=2.817 is O11-d=0.3000 C19-d=0.2143 H20-p=0.1603 Alpha vir 198 OE=2.846 is C7-d=0.2541 H10-p=0.1622 O11-d=0.1364 H8-p=0.1007 Alpha vir 199 OE=2.906 is C3-d=0.2449 O2-d=0.1927 H5-p=0.1278 Alpha vir 200 OE=2.922 is C15-d=0.2103 O14-d=0.1662 H18-p=0.1288 Alpha vir 201 OE=2.930 is C15-d=0.1994 C3-d=0.1531 H17-p=0.1112 Alpha vir 202 OE=2.944 is O11-d=0.2679 C19-d=0.1359 O23-d=0.1277 C1-d=0.1165 Alpha vir 203 OE=2.955 is C3-d=0.1600 C15-d=0.1572 H6-p=0.1286 Alpha vir 204 OE=2.980 is C19-d=0.2870 C7-d=0.1458 Alpha vir 205 OE=3.009 is O26-d=0.2856 C19-d=0.1433 O23-d=0.1263 Alpha vir 206 OE=3.013 is O26-d=0.2990 C19-d=0.1289 O23-d=0.1261 Alpha vir 207 OE=3.037 is O2-d=0.6705 C3-d=0.1028 Alpha vir 208 OE=3.044 is O26-d=0.3306 O23-d=0.2974 O14-d=0.1451 Alpha vir 209 OE=3.049 is C7-d=0.1712 C19-d=0.1590 O14-d=0.1272 Alpha vir 210 OE=3.056 is O23-d=0.3363 C7-d=0.1523 O26-d=0.1038 Alpha vir 211 OE=3.089 is O14-d=0.3709 O26-d=0.2842 O23-d=0.1387 Alpha vir 212 OE=3.120 is O23-d=0.4764 O26-d=0.3542 Alpha vir 213 OE=3.138 is C7-d=0.2950 C19-d=0.2075 Alpha vir 214 OE=3.168 is O2-d=0.5680 C3-d=0.2908 Alpha vir 215 OE=3.193 is O14-d=0.5469 C15-d=0.2758 Alpha vir 216 OE=3.236 is O11-d=0.6906 C1-d=0.1557 Alpha vir 217 OE=3.252 is O2-d=0.5443 C3-d=0.2098 Alpha vir 218 OE=3.263 is O23-d=0.7374 Alpha vir 219 OE=3.279 is O26-d=0.4747 O14-d=0.2532 Alpha vir 220 OE=3.282 is O14-d=0.3779 O26-d=0.2786 C15-d=0.1115 Alpha vir 221 OE=3.414 is O2-d=0.7823 C3-d=0.1390 Alpha vir 222 OE=3.433 is O14-d=0.7457 C15-d=0.1334 Alpha vir 223 OE=3.455 is O11-d=0.5669 C1-d=0.2612 Alpha vir 224 OE=3.585 is O23-d=0.4264 O26-d=0.2747 Alpha vir 225 OE=3.646 is O26-d=0.4518 O23-d=0.2848 Alpha vir 226 OE=3.718 is O11-d=0.8333 Alpha vir 227 OE=3.861 is O2-d=0.8081 Alpha vir 228 OE=3.915 is O14-d=0.6840 Alpha vir 229 OE=3.936 is O23-d=0.6845 Alpha vir 230 OE=3.947 is O26-d=0.6850 O23-d=0.1148 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 82.962 -5.185 86.775 -1.593 0.927 76.647 This type of calculation cannot be archived. IT IS A CAPITAL MISTAKE TO THEORIZE BEFORE ONE HAS DATA. INSENSIBLY ONE BEGINS TO TWIST FACTS TO SUIT THEORIES RATHER THAN THEORIES TO SUIT FACTS. -- SHERLOCK HOLMES Job cpu time: 1 days 12 hours 26 minutes 31.3 seconds. Elapsed time: 0 days 1 hours 52 minutes 48.2 seconds. File lengths (MBytes): RWF= 231 Int= 0 D2E= 0 Chk= 23 Scr= 2 Normal termination of Gaussian 16 at Sun Mar 28 19:57:21 2021.