Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g16-a03/l1.exe "/home/rzepa/run/10041343/Gau-31773.inp" -scrdir="/home/rzepa/run/10041343/" Entering Link 1 = /apps/gaussian/g16-a03/l1.exe PID= 31774. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, 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 A.03, 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, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 29-Nov-2017 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=19800MB %NoSave %Chk=/var/tmp/pbs.549875.cx1/chk.chk %rwf=/var/tmp/pbs.549875.cx1/rwf ---------------------------------------------------------------------- # opt density=current wB97XD/def2tzvpp output=wfn pop=no freq scf=(con ver=9,maxcycles=2048) symmetry=follow ---------------------------------------------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=44,7=202,11=2,25=1,30=1,71=1,74=-58/1,2,3; 4//1; 5/5=2,6=9,7=2048,38=5/2; 6/7=2,8=2,9=2,10=2,22=-1,28=1,31=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110,15=5/2; 99/6=1100/99; 2/9=110,15=5/2; 3/5=44,7=202,11=2,25=1,30=1,71=1,74=-58/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,7=2048,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110,15=5/2; 6/7=2,8=2,9=2,10=2,19=2,22=-1,28=1,31=1/1; 99/6=1100,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 1.2426 C 0. 0. -1.2426 H 0. 0. 2.31228 H 0. 0. -2.31228 C 0. 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.0697 estimate D2E/DX2 ! ! R2 R(1,5) 1.2426 estimate D2E/DX2 ! ! R3 R(2,4) 1.0697 estimate D2E/DX2 ! ! R4 R(2,5) 1.2426 estimate D2E/DX2 ! ! A1 L(3,1,5,-1,-1) 180.0 estimate D2E/DX2 ! ! A2 L(4,2,5,-1,-1) 180.0 estimate D2E/DX2 ! ! A3 L(1,5,2,-1,-1) 180.0 estimate D2E/DX2 ! ! A4 L(3,1,5,-2,-2) 180.0 estimate D2E/DX2 ! ! A5 L(4,2,5,-2,-2) 180.0 estimate D2E/DX2 ! ! A6 L(1,5,2,-2,-2) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.242600 2 6 0 0.000000 0.000000 -1.242600 3 1 0 0.000000 0.000000 2.312284 4 1 0 0.000000 0.000000 -2.312284 5 6 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.485200 0.000000 3 H 1.069684 3.554884 0.000000 4 H 3.554884 1.069684 4.624568 0.000000 5 C 1.242600 1.242600 2.312284 2.312284 0.000000 Stoichiometry C3H2 Framework group D*H[O(C),C*(HC.CH)] Deg. of freedom 2 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.242600 2 6 0 0.000000 0.000000 -1.242600 3 1 0 0.000000 0.000000 2.312284 4 1 0 0.000000 0.000000 -2.312284 5 6 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 10.5652003 10.5652003 Standard basis: def2TZVPP (5D, 7F) There are 36 symmetry adapted cartesian basis functions of AG symmetry. There are 6 symmetry adapted cartesian basis functions of B1G symmetry. There are 13 symmetry adapted cartesian basis functions of B2G symmetry. There are 13 symmetry adapted cartesian basis functions of B3G symmetry. There are 5 symmetry adapted cartesian basis functions of AU symmetry. There are 31 symmetry adapted cartesian basis functions of B1U symmetry. There are 17 symmetry adapted cartesian basis functions of B2U symmetry. There are 17 symmetry adapted cartesian basis functions of B3U symmetry. There are 30 symmetry adapted basis functions of AG symmetry. There are 6 symmetry adapted basis functions of B1G symmetry. There are 12 symmetry adapted basis functions of B2G symmetry. There are 12 symmetry adapted basis functions of B3G symmetry. There are 5 symmetry adapted basis functions of AU symmetry. There are 26 symmetry adapted basis functions of B1U symmetry. There are 15 symmetry adapted basis functions of B2U symmetry. There are 15 symmetry adapted basis functions of B3U symmetry. 121 basis functions, 187 primitive gaussians, 138 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 48.9111048505 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 48.9106625690 Hartrees. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 1035 NPrTT= 2998 LenC2= 1033 LenP2D= 2683. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 121 RedAO= T EigKep= 1.10D-05 NBF= 30 6 12 12 5 26 15 15 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 30 6 12 12 5 26 15 15 ExpMin= 9.52D-02 ExpMax= 1.36D+04 ExpMxC= 4.63D+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 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) Virtual (PIG) (SGU) (PIU) (PIU) (SGG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) (PIU) (PIU) (SGU) (SGU) (SGG) (DLTG) (DLTG) (SGU) (PIG) (PIG) (DLTU) (DLTU) (SGG) (PIU) (PIU) (SGG) (SGU) (DLTG) (DLTG) (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) (DLTU) (DLTU) (SGU) (PHIU) (PHIU) (SGU) (PHIG) (PHIG) (DLTG) (DLTG) (PIG) (PIG) (SGG) (SGG) (PIU) (PIU) (DLTU) (DLTU) (DLTG) (DLTG) (PHIU) (PHIU) (SGG) (DLTG) (DLTG) (PIU) (PIU) (PIG) (PIG) (SGU) (DLTU) (DLTU) (SGU) (DLTG) (DLTG) (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (DLTU) (DLTU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGG) (SGU) (SGG) (SGU) (SGG) Keep R1 ints in memory in symmetry-blocked form, NReq=62213248. Requested convergence on RMS density matrix=1.00D-09 within2048 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -115.288170518 A.U. after 14 cycles NFock= 14 Conv=0.38D-09 -V/T= 2.0037 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) Virtual (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGU) (?A) (?A) (?A) (SGU) (PIG) (PIG) (DLTU) (DLTU) (SGG) (PIU) (PIU) (SGG) (?B) (?B) (SGU) (?B) (PIG) (PIG) (PIU) (PIU) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) (?C) (?C) (?C) (PHIU) (PHIU) (?C) (PHIG) (PHIG) (?D) (?D) (PIG) (PIG) (?D) (?D) (PIU) (DLTU) (PIU) (DLTU) (DLTG) (DLTG) (PHIU) (PHIU) (?E) (?E) (?E) (PIU) (PIU) (PIG) (PIG) (SGU) (DLTU) (DLTU) (SGU) (?F) (?F) (?F) (PIU) (PIU) (PIG) (PIG) (?G) (?G) (?G) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGG) (SGU) (SGG) (SGU) (SGG) Unable to determine electronic state: partially filled degenerate orbitals. Natural Orbital Coefficients: 1 2 3 4 5 Eigenvalues -- 2.00000 2.00000 2.00000 2.00000 2.00000 1 1 C 1S 0.00000 -0.07233 0.10288 -0.23839 0.20054 2 2S 0.00000 -0.08578 0.14701 -0.31798 0.26625 3 3S -0.00000 -0.04379 -0.07756 0.00652 0.00070 4 4S 0.00000 0.02832 0.21088 0.02072 -0.02007 5 5S 0.00000 -0.02696 -0.03403 0.01916 -0.01624 6 6PX 0.20313 0.00000 0.00000 0.00000 -0.00000 7 6PY 0.00000 -0.00064 0.00677 0.13937 0.15780 8 6PZ -0.00000 0.11409 0.25812 0.01102 -0.01600 9 7PX 0.17160 0.00000 0.00000 0.00000 -0.00000 10 7PY -0.00000 -0.00051 0.00565 0.11442 0.12931 11 7PZ -0.00000 0.03664 0.06194 0.01904 -0.01719 12 8PX 0.06725 0.00000 0.00000 0.00000 -0.00000 13 8PY 0.00000 -0.00019 0.00369 0.05831 0.06386 14 8PZ -0.00000 0.02945 0.05867 -0.00572 0.00425 15 9D 0 0.00000 -0.00436 -0.00478 0.00019 0.00017 16 9D+1 -0.01238 -0.00000 -0.00000 -0.00000 0.00000 17 9D-1 0.00000 0.00004 -0.00024 -0.00688 -0.00802 18 9D+2 0.00000 -0.00020 -0.00035 0.00014 -0.00010 19 9D-2 0.00000 -0.00000 0.00000 0.00000 0.00000 20 10D 0 0.00000 0.00435 0.06060 0.00437 -0.00532 21 10D+1 -0.01667 0.00000 -0.00000 -0.00000 0.00000 22 10D-1 0.00000 0.00005 -0.00018 -0.00784 -0.00938 23 10D+2 -0.00000 -0.00012 -0.00020 0.00024 -0.00019 24 10D-2 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 25 11F 0 -0.00000 0.00303 0.00247 -0.00130 0.00107 26 11F+1 0.00617 0.00000 0.00000 0.00000 -0.00000 27 11F-1 -0.00000 -0.00002 0.00016 0.00389 0.00447 28 11F+2 -0.00000 0.00078 0.00172 0.00003 -0.00007 29 11F-2 0.00000 -0.00000 0.00000 0.00000 0.00000 30 11F+3 0.00151 0.00000 0.00000 -0.00000 0.00000 31 11F-3 0.00000 -0.00001 0.00006 0.00128 0.00145 32 2 C 1S 0.00000 -0.08458 0.08416 -0.23540 0.19697 33 2S -0.00000 -0.10834 0.10418 -0.31546 0.26509 34 3S 0.00000 0.00147 0.05680 0.02229 -0.02418 35 4S -0.00000 -0.09807 -0.19953 -0.05460 0.04862 36 5S -0.00000 -0.00621 0.02426 0.02721 -0.02294 37 6PX 0.20313 0.00000 0.00000 0.00000 -0.00000 38 6PY -0.00000 -0.00110 0.00251 0.15080 0.18298 39 6PZ 0.00000 0.04520 0.23984 0.07087 -0.06580 40 7PX 0.17160 0.00000 0.00000 0.00000 -0.00000 41 7PY 0.00000 -0.00091 0.00197 0.12429 0.15104 42 7PZ -0.00000 0.00363 0.06201 0.00137 -0.00169 43 8PX 0.06725 0.00000 0.00000 0.00000 -0.00000 44 8PY -0.00000 -0.00056 0.00033 0.06732 0.08368 45 8PZ -0.00000 0.00656 0.05195 0.02406 -0.02080 46 9D 0 -0.00000 -0.00130 0.00448 0.00140 -0.00149 47 9D+1 0.01238 0.00000 0.00000 0.00000 -0.00000 48 9D-1 -0.00000 -0.00004 0.00020 0.00700 0.00828 49 9D+2 0.00000 -0.00001 0.00020 0.00021 -0.00019 50 9D-2 0.00000 -0.00000 0.00000 0.00000 0.00000 51 10D 0 -0.00000 -0.03058 -0.05032 -0.01443 0.01346 52 10D+1 0.01667 -0.00000 -0.00000 -0.00000 0.00000 53 10D-1 0.00000 -0.00004 0.00031 0.00751 0.00865 54 10D+2 -0.00000 -0.00006 -0.00004 0.00024 -0.00022 55 10D-2 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 56 11F 0 -0.00000 -0.00146 0.00237 0.00210 -0.00182 57 11F+1 0.00617 0.00000 -0.00000 0.00000 -0.00000 58 11F-1 0.00000 -0.00003 0.00009 0.00409 0.00491 59 11F+2 0.00000 0.00027 0.00157 0.00051 -0.00047 60 11F-2 0.00000 -0.00000 0.00000 0.00000 0.00000 61 11F+3 0.00151 0.00000 0.00000 -0.00000 0.00000 62 11F-3 0.00000 -0.00001 0.00002 0.00138 0.00167 63 3 H 1S -0.00000 0.03757 0.09539 0.01634 -0.01494 64 2S -0.00000 0.05747 0.07684 0.01812 -0.01547 65 3S 0.00000 0.01312 0.03427 0.00952 -0.00877 66 4PX 0.00266 -0.00000 0.00000 -0.00000 0.00000 67 4PY 0.00000 -0.00001 0.00011 0.00204 0.00228 68 4PZ -0.00000 -0.00250 -0.00677 -0.00233 0.00205 69 5PX 0.00817 0.00000 0.00000 0.00000 -0.00000 70 5PY -0.00000 -0.00002 0.00034 0.00609 0.00677 71 5PZ 0.00000 -0.00555 0.01107 -0.00168 0.00093 72 6D 0 0.00000 0.00095 0.00069 0.00136 -0.00115 73 6D+1 -0.00042 0.00000 -0.00000 0.00000 -0.00000 74 6D-1 -0.00000 0.00000 -0.00002 -0.00037 -0.00040 75 6D+2 -0.00000 0.00014 0.00037 0.00008 -0.00007 76 6D-2 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 77 4 H 1S 0.00000 -0.02336 -0.09828 -0.01788 0.01620 78 2S -0.00000 0.00278 -0.09747 -0.01332 0.01207 79 3S -0.00000 -0.00940 -0.03771 -0.00303 0.00332 80 4PX 0.00266 -0.00000 0.00000 -0.00000 0.00000 81 4PY -0.00000 -0.00002 0.00003 0.00228 0.00279 82 4PZ -0.00000 -0.00198 -0.00759 -0.00024 0.00028 83 5PX 0.00817 0.00000 -0.00000 0.00000 -0.00000 84 5PY 0.00000 -0.00005 0.00007 0.00682 0.00839 85 5PZ -0.00000 0.01022 0.00326 0.00380 -0.00341 86 6D 0 -0.00000 0.00020 -0.00182 0.00088 -0.00071 87 6D+1 0.00042 -0.00000 0.00000 -0.00000 0.00000 88 6D-1 0.00000 -0.00000 0.00000 0.00042 0.00053 89 6D+2 0.00000 -0.00010 -0.00040 -0.00006 0.00005 90 6D-2 0.00000 -0.00000 0.00000 0.00000 0.00000 91 5 C 1S 0.00000 0.43933 -0.10685 -0.11362 0.10186 92 2S 0.00000 0.58673 -0.13252 -0.16484 0.14668 93 3S 0.00000 -0.01931 -0.03478 0.04709 -0.03827 94 4S -0.00000 -0.05714 -0.04703 0.16400 -0.13789 95 5S 0.00000 0.02567 0.00438 -0.03736 0.03174 96 6PX 0.31695 0.00000 0.00000 0.00000 -0.00000 97 6PY 0.00000 -0.00116 0.00618 0.19336 0.22708 98 6PZ 0.00000 -0.09293 -0.28674 -0.04437 0.04786 99 7PX 0.26538 0.00000 0.00000 0.00000 -0.00000 100 7PY 0.00000 -0.00094 0.00503 0.15742 0.18487 101 7PZ -0.00000 -0.11071 -0.34681 -0.05607 0.05870 102 8PX 0.11689 0.00000 0.00000 0.00000 -0.00000 103 8PY 0.00000 -0.00027 0.00143 0.04465 0.05244 104 8PZ -0.00000 -0.00000 -0.00235 -0.00027 0.00227 105 9D 0 0.00000 0.00026 -0.00266 0.00334 -0.00272 106 9D+1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 107 9D-1 -0.00000 0.00002 0.00019 -0.00052 -0.00114 108 9D+2 0.00000 -0.00010 -0.00008 0.00017 -0.00014 109 9D-2 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 110 10D 0 -0.00000 -0.00550 -0.00786 0.03255 -0.02751 111 10D+1 0.00000 -0.00000 -0.00000 -0.00000 0.00000 112 10D-1 0.00000 0.00004 0.00038 -0.00103 -0.00227 113 10D+2 0.00000 -0.00087 -0.00034 0.00093 -0.00077 114 10D-2 0.00000 -0.00000 0.00000 0.00000 0.00000 115 11F 0 -0.00000 -0.00207 -0.00637 -0.00097 0.00107 116 11F+1 0.01172 -0.00000 -0.00000 -0.00000 0.00000 117 11F-1 0.00000 -0.00005 0.00025 0.00782 0.00919 118 11F+2 0.00000 -0.00023 -0.00072 -0.00011 0.00012 119 11F-2 0.00000 -0.00000 0.00000 0.00000 0.00000 120 11F+3 0.00180 -0.00000 -0.00000 0.00000 -0.00000 121 11F-3 0.00000 -0.00001 0.00003 0.00109 0.00128 6 7 8 9 10 Eigenvalues -- 2.00000 2.00000 2.00000 2.00000 2.00000 1 1 C 1S -0.01293 0.03239 -0.21455 0.24617 0.08575 2 2S -0.00040 0.00422 -0.32390 0.32198 0.06120 3 3S -0.06991 0.15916 0.15368 0.01777 0.22621 4 4S -0.06541 0.18127 0.34368 -0.03937 0.12331 5 5S -0.00358 0.04017 0.08148 -0.08522 -0.06221 6 6PX 0.00000 -0.00000 0.00000 -0.00000 -0.00000 7 6PY 0.31362 0.08126 -0.00077 -0.00485 0.03834 8 6PZ 0.02024 -0.07399 0.16444 0.10759 -0.00970 9 7PX 0.00000 -0.00000 0.00000 0.00000 -0.00000 10 7PY 0.27029 0.07005 -0.00065 -0.00419 0.03316 11 7PZ 0.01382 -0.07147 0.06144 0.09094 0.04236 12 8PX 0.00000 -0.00000 0.00000 -0.00000 -0.00000 13 8PY 0.24360 0.06327 -0.00052 -0.00385 0.03077 14 8PZ -0.00179 -0.01819 0.01793 0.06154 0.05479 15 9D 0 -0.00391 0.00959 0.00610 0.00017 0.01120 16 9D+1 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 17 9D-1 -0.00351 -0.00089 0.00002 0.00005 -0.00032 18 9D+2 -0.00026 0.00065 0.00054 -0.00011 0.00069 19 9D-2 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 20 10D 0 -0.00405 0.01637 0.04081 -0.00810 -0.00640 21 10D+1 -0.00000 0.00000 -0.00000 0.00000 0.00000 22 10D-1 0.00836 0.00220 -0.00000 -0.00015 0.00125 23 10D+2 -0.00038 0.00111 0.00150 0.00043 0.00073 24 10D-2 -0.00000 -0.00000 0.00000 0.00000 -0.00000 25 11F 0 0.00048 -0.00225 0.00166 0.00262 0.00116 26 11F+1 0.00000 -0.00000 0.00000 0.00000 0.00000 27 11F-1 0.00558 0.00144 -0.00002 -0.00008 0.00065 28 11F+2 0.00017 -0.00066 0.00103 0.00067 -0.00003 29 11F-2 0.00000 0.00000 -0.00000 -0.00000 0.00000 30 11F+3 0.00000 -0.00000 0.00000 0.00000 -0.00000 31 11F-3 0.00276 0.00071 -0.00001 -0.00004 0.00034 32 2 C 1S 0.00192 0.02511 0.14257 -0.30482 -0.07580 33 2S 0.00645 -0.01174 0.17770 -0.43275 -0.04355 34 3S -0.01678 0.19028 0.04099 0.10835 -0.24306 35 4S -0.01492 0.16928 0.07900 0.31892 -0.16283 36 5S -0.01806 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-0.00013 -0.00002 114 10D-2 -0.00000 0.00000 -0.00000 0.00000 0.00000 115 11F 0 -0.43994 0.05969 0.04146 0.18097 -0.00929 116 11F+1 0.17256 0.10664 0.28625 -0.62938 0.31536 117 11F-1 0.12138 0.02767 -0.21655 -0.52640 -0.45763 118 11F+2 -0.00050 -0.00048 -0.00324 0.00167 -0.00038 119 11F-2 0.00000 0.00000 -0.00000 0.00000 0.00000 120 11F+3 -0.06202 0.02254 0.03084 -0.04248 -0.03265 121 11F-3 0.00018 -0.00027 0.00142 0.00247 0.00171 116 117 118 119 120 Eigenvalues -- -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 1 1 C 1S -0.04815 -0.12778 0.02571 0.03629 -0.02611 2 2S 0.08982 0.09519 -0.13395 -0.01470 0.02944 3 3S -0.09366 0.04369 0.20737 -0.04565 0.04521 4 4S -0.09758 -0.20601 0.09039 0.11570 0.04080 5 5S 0.04345 0.05658 -0.08261 -0.02310 -0.00781 6 6PX -0.08932 -0.20648 0.10970 0.01012 0.00212 7 6PY 0.48517 -0.00943 0.00241 -0.00854 -0.00048 8 6PZ 0.00139 0.06252 -0.18029 0.11762 -0.14531 9 7PX -0.33970 -0.24171 -0.47546 0.16175 -0.12742 10 7PY -0.24777 0.00604 -0.00777 0.01212 0.00166 11 7PZ 0.12110 0.08657 -0.03298 -0.07356 -0.04009 12 8PX -0.14248 0.41529 -0.95728 -0.57560 -0.10183 13 8PY -0.46135 -0.06123 -0.04491 0.11018 -0.00014 14 8PZ -0.07129 -0.13170 0.12964 -0.01612 0.19989 15 9D 0 -0.15503 0.10422 -0.02910 0.06889 -0.00267 16 9D+1 0.06634 -0.02560 -0.01836 -0.31474 -0.24901 17 9D-1 -0.34655 0.00073 -0.00412 0.01361 -0.00133 18 9D+2 0.00039 -0.00087 0.00031 -0.00055 0.00101 19 9D-2 -0.00000 -0.00000 0.00000 0.00000 0.00000 20 10D 0 -0.09849 0.03065 0.01516 -0.06695 0.05642 21 10D+1 -0.20467 -0.41758 -0.16375 0.28548 -0.09376 22 10D-1 0.33201 0.02154 0.03006 -0.05935 -0.00193 23 10D+2 -0.00080 -0.00097 0.00005 -0.00060 0.00229 24 10D-2 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 25 11F 0 -0.12103 -0.06189 0.09622 0.03152 0.03344 26 11F+1 -0.17729 0.21227 -0.17765 0.25671 -0.08423 27 11F-1 -0.02856 -0.00795 -0.01309 0.01525 0.00397 28 11F+2 0.00093 0.00040 -0.00003 0.00040 -0.00191 29 11F-2 0.00000 -0.00000 0.00000 0.00000 0.00000 30 11F+3 -0.05826 0.08117 -0.00657 0.23913 -0.37440 31 11F-3 0.00409 0.00006 0.00009 -0.00015 0.00004 32 2 C 1S 0.01601 -0.00026 0.02052 0.03341 -0.01996 33 2S -0.00663 -0.07948 0.07663 -0.03721 -0.08245 34 3S -0.11330 0.15471 -0.18020 -0.05318 0.20491 35 4S -0.14193 0.01012 0.27048 0.05222 0.16023 36 5S 0.06728 -0.19232 0.10184 0.04092 -0.07061 37 6PX -0.08911 -0.20630 0.10907 0.01012 0.00202 38 6PY 0.49126 -0.00337 0.00544 -0.01061 -0.00127 39 6PZ -0.07915 -0.09802 0.03737 0.09122 0.16519 40 7PX -0.33985 -0.24188 -0.47478 0.16177 -0.12737 41 7PY -0.29015 0.00449 0.00463 0.00633 -0.00191 42 7PZ -0.03179 0.02297 0.14285 -0.01104 -0.00985 43 8PX -0.14219 0.41554 -0.95826 -0.57560 -0.10196 44 8PY -0.45274 -0.04739 -0.04078 0.10722 0.00012 45 8PZ 0.07367 0.04627 -0.11836 -0.02494 -0.14925 46 9D 0 -0.03335 -0.05493 0.15687 -0.01483 -0.15415 47 9D+1 -0.06653 0.02542 0.01900 0.31473 0.24909 48 9D-1 0.38328 0.00176 0.00853 -0.01977 0.00018 49 9D+2 0.00035 0.00108 0.00049 0.00026 0.00071 50 9D-2 -0.00000 -0.00000 0.00000 0.00000 0.00000 51 10D 0 -0.09590 0.07575 0.17102 0.01704 -0.00694 52 10D+1 0.20491 0.41783 0.16278 -0.28548 0.09365 53 10D-1 -0.35374 -0.02460 -0.01308 0.06059 -0.00366 54 10D+2 -0.00042 0.00236 0.00007 -0.00055 0.00289 55 10D-2 0.00000 0.00000 -0.00000 -0.00000 -0.00000 56 11F 0 0.05154 0.04256 0.01844 -0.00566 0.04311 57 11F+1 -0.17698 0.21257 -0.17919 0.25676 -0.08433 58 11F-1 0.24336 0.00127 0.01293 -0.00802 -0.00299 59 11F+2 0.00040 0.00034 -0.00172 0.00024 0.00067 60 11F-2 0.00000 0.00000 -0.00000 -0.00000 -0.00000 61 11F+3 -0.05834 0.08113 -0.00616 0.23904 -0.37437 62 11F-3 -0.00162 -0.00008 -0.00005 0.00016 -0.00003 63 3 H 1S -0.03725 -0.01049 -0.00729 -0.04541 -0.00495 64 2S 0.00057 0.01721 0.04802 -0.08149 -0.01215 65 3S 0.06886 -0.05583 -0.10881 -0.03559 -0.01208 66 4PX -0.32784 -0.02865 -0.14748 -0.04284 0.34411 67 4PY -0.17387 -0.00561 -0.00557 0.00990 -0.00038 68 4PZ -0.01419 -0.01316 -0.01515 -0.15081 -0.03360 69 5PX 0.61524 0.37957 0.69143 0.14385 0.03629 70 5PY 0.07012 0.00610 0.00668 -0.00411 -0.00223 71 5PZ -0.20212 -0.12943 0.05822 -0.10291 -0.00023 72 6D 0 -0.21682 0.10259 0.00773 -0.00977 -0.13828 73 6D+1 -0.20858 -0.39036 -0.19525 0.39973 -0.10607 74 6D-1 0.03798 -0.00019 -0.00170 -0.00231 0.00051 75 6D+2 0.00073 -0.00101 0.00023 -0.00028 -0.00017 76 6D-2 0.00000 0.00000 -0.00000 -0.00000 -0.00000 77 4 H 1S -0.08354 0.03617 -0.01569 -0.00558 -0.02214 78 2S -0.01443 0.03210 -0.01820 0.05410 0.02314 79 3S 0.11463 -0.04631 -0.06446 0.04224 -0.08191 80 4PX -0.32807 -0.02885 -0.14679 -0.04284 0.34418 81 4PY -0.00284 -0.00046 -0.00129 0.00454 0.00036 82 4PZ 0.02203 -0.09067 0.20280 -0.10412 -0.03464 83 5PX 0.61549 0.37982 0.69044 0.14384 0.03617 84 5PY 0.00073 -0.00704 -0.00805 0.00657 0.00122 85 5PZ 0.05908 -0.09914 0.02295 -0.09531 -0.02198 86 6D 0 -0.15220 0.11554 -0.16328 0.08419 -0.07356 87 6D+1 0.20829 0.39010 0.19630 -0.39974 0.10619 88 6D-1 -0.04789 -0.00501 -0.00324 0.00826 0.00059 89 6D+2 -0.00043 0.00095 0.00167 -0.00012 0.00044 90 6D-2 0.00000 0.00000 -0.00000 -0.00000 -0.00000 91 5 C 1S -0.07455 -0.07150 0.03193 0.05096 0.00432 92 2S 0.08401 0.03289 -0.03936 -0.02968 -0.03803 93 3S 0.02315 -0.01472 -0.03810 -0.01769 0.17111 94 4S 0.01474 0.12094 -0.05234 -0.09653 -0.02737 95 5S 0.10954 -0.10850 -0.18218 0.06393 -0.20573 96 6PX -0.07546 0.01490 0.15299 -0.57277 -0.20042 97 6PY 0.21825 0.00252 0.00539 -0.01316 -0.00145 98 6PZ 0.06458 -0.02547 -0.20439 0.04742 0.05575 99 7PX 0.12651 -0.09665 0.47154 0.54069 0.09000 100 7PY -0.15057 0.01277 0.00687 -0.02938 0.00025 101 7PZ -0.02962 0.10605 0.09817 -0.05802 0.02548 102 8PX 0.32813 -0.80651 1.01059 0.64836 0.23729 103 8PY 0.87338 0.08765 0.07123 -0.18267 0.00276 104 8PZ -0.07690 -0.05609 0.03073 0.09113 0.03654 105 9D 0 0.04060 0.02052 -0.15736 0.03416 -0.15344 106 9D+1 0.00026 0.00022 -0.00080 0.00001 -0.00010 107 9D-1 -0.13332 -0.00487 -0.00347 0.00917 -0.00086 108 9D+2 0.00016 0.00142 -0.00185 -0.00047 0.00127 109 9D-2 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 110 10D 0 0.07663 0.11804 0.00752 -0.05096 0.09562 111 10D+1 -0.00012 -0.00011 0.00042 -0.00001 0.00006 112 10D-1 0.02340 0.00711 0.00874 -0.00699 -0.00097 113 10D+2 -0.00012 -0.00103 0.00023 0.00009 0.00429 114 10D-2 -0.00000 -0.00000 0.00000 0.00000 0.00000 115 11F 0 -0.14646 -0.11632 0.21827 -0.17953 -0.11150 116 11F+1 0.25610 0.41423 -0.05422 -0.31684 -0.12412 117 11F-1 -0.48941 0.00917 -0.00049 0.00069 0.00027 118 11F+2 -0.00106 0.00020 0.00051 -0.00050 0.00059 119 11F-2 0.00000 0.00000 -0.00000 -0.00000 -0.00000 120 11F+3 0.06729 0.02173 -0.11132 -0.11643 0.50202 121 11F-3 0.00176 -0.00002 0.00003 -0.00000 0.00001 121 Eigenvalues -- -0.00000 1 1 C 1S -0.02546 2 2S 0.01945 3 3S -0.02881 4 4S -0.29062 5 5S 0.01586 6 6PX 0.74730 7 6PY 0.00016 8 6PZ -0.08154 9 7PX -0.79261 10 7PY 0.00007 11 7PZ 0.09024 12 8PX 0.54658 13 8PY -0.00003 14 8PZ 0.04350 15 9D 0 0.01208 16 9D+1 -0.50453 17 9D-1 0.00017 18 9D+2 -0.00043 19 9D-2 -0.00000 20 10D 0 -0.03342 21 10D+1 0.13486 22 10D-1 -0.00005 23 10D+2 -0.00228 24 10D-2 0.00000 25 11F 0 0.06743 26 11F+1 0.23224 27 11F-1 -0.00028 28 11F+2 -0.00151 29 11F-2 -0.00000 30 11F+3 0.01898 31 11F-3 -0.00000 32 2 C 1S -0.02998 33 2S 0.02210 34 3S -0.05152 35 4S -0.11745 36 5S 0.05852 37 6PX 0.74738 38 6PY 0.00005 39 6PZ 0.07537 40 7PX -0.79267 41 7PY -0.00006 42 7PZ -0.02778 43 8PX 0.54669 44 8PY -0.00019 45 8PZ -0.03109 46 9D 0 -0.00319 47 9D+1 0.50446 48 9D-1 -0.00009 49 9D+2 0.00016 50 9D-2 -0.00000 51 10D 0 -0.03577 52 10D+1 -0.13477 53 10D-1 0.00004 54 10D+2 -0.00185 55 10D-2 0.00000 56 11F 0 -0.02665 57 11F+1 0.23237 58 11F-1 -0.00004 59 11F+2 0.00023 60 11F-2 0.00000 61 11F+3 0.01897 62 11F-3 -0.00000 63 3 H 1S -0.01146 64 2S 0.01405 65 3S 0.06732 66 4PX -0.19223 67 4PY -0.00011 68 4PZ -0.02416 69 5PX 0.12044 70 5PY 0.00008 71 5PZ -0.08348 72 6D 0 0.08487 73 6D+1 -0.07875 74 6D-1 0.00012 75 6D+2 -0.00066 76 6D-2 0.00000 77 4 H 1S -0.04369 78 2S 0.01885 79 3S 0.07201 80 4PX -0.19229 81 4PY 0.00006 82 4PZ -0.03604 83 5PX 0.12054 84 5PY 0.00013 85 5PZ 0.04056 86 6D 0 0.06416 87 6D+1 0.07865 88 6D-1 -0.00005 89 6D+2 0.00010 90 6D-2 0.00000 91 5 C 1S 0.00961 92 2S 0.00551 93 3S 0.03454 94 4S 0.18229 95 5S -0.00319 96 6PX 0.21719 97 6PY 0.00019 98 6PZ 0.02666 99 7PX -0.50227 100 7PY 0.00009 101 7PZ 0.06762 102 8PX 0.02350 103 8PY -0.00016 104 8PZ 0.01471 105 9D 0 0.04776 106 9D+1 0.00008 107 9D-1 -0.00012 108 9D+2 -0.00034 109 9D-2 0.00000 110 10D 0 0.12321 111 10D+1 -0.00005 112 10D-1 -0.00017 113 10D+2 0.00198 114 10D-2 -0.00000 115 11F 0 -0.00952 116 11F+1 -0.72935 117 11F-1 -0.00010 118 11F+2 0.00003 119 11F-2 0.00000 120 11F+3 -0.02444 121 11F-3 -0.00000 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.111798 -0.056307 0.415383 0.001175 0.642895 2 C -0.056307 5.111798 0.001175 0.415383 0.642895 3 H 0.415383 0.001175 0.341222 -0.000000 -0.012913 4 H 0.001175 0.415383 -0.000000 0.341222 -0.012913 5 C 0.642895 0.642895 -0.012913 -0.012913 5.020415 Mulliken charges: 1 1 C -0.114944 2 C -0.114944 3 H 0.255133 4 H 0.255133 5 C -0.280378 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.140189 2 C 0.140189 5 C -0.280378 Electronic spatial extent (au): = 140.7185 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.2989 YY= -21.3549 ZZ= -10.2583 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9949 YY= -5.0508 ZZ= 6.0457 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.0000 XXY= -0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18.7746 YYYY= -27.8137 ZZZZ= -102.6684 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -7.7690 XXZZ= -28.9866 YYZZ= -38.7453 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 4.891066256897D+01 E-N=-3.653409914324D+02 KE= 1.148630770178D+02 Symmetry AG KE= 6.997192139497D+01 Symmetry B1G KE= 4.843960072483D-33 Symmetry B2G KE= 8.759124366239D-22 Symmetry B3G KE= 2.418928339691D+00 Symmetry AU KE= 7.115593804271D-33 Symmetry B1U KE= 3.808298858575D+01 Symmetry B2U KE= 2.207854590271D+00 Symmetry B3U KE= 2.181384107161D+00 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 1035 NPrTT= 2998 LenC2= 1033 LenP2D= 2683. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.000000000 0.039113016 2 6 -0.000000000 -0.000000000 -0.039113016 3 1 -0.000000000 -0.000000000 -0.006088165 4 1 -0.000000000 -0.000000000 0.006088165 5 6 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.039113016 RMS 0.014454037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033024851 RMS 0.015018033 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.37270 R2 0.00000 0.86032 R3 0.00000 0.00000 0.37270 R4 0.00000 0.00000 0.00000 0.86032 A1 0.00000 0.00000 0.00000 0.00000 0.04171 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.04171 A3 0.00000 0.04171 A4 0.00000 0.00000 0.04171 A5 0.00000 0.00000 0.00000 0.04171 A6 0.00000 0.00000 0.00000 0.00000 0.04171 ITU= 0 Eigenvalues --- 0.04171 0.04171 0.04171 0.04171 0.04171 Eigenvalues --- 0.04171 0.37270 0.37270 0.86032 0.86032 RFO step: Lambda=-2.72488621D-03 EMin= 4.17085606D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01975044 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.62D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02141 -0.00609 0.00000 -0.01622 -0.01622 2.00519 R2 2.34817 0.03302 0.00000 0.03827 0.03827 2.38644 R3 2.02141 -0.00609 0.00000 -0.01622 -0.01622 2.00519 R4 2.34817 0.03302 0.00000 0.03827 0.03827 2.38644 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.033025 0.000450 NO RMS Force 0.015018 0.000300 NO Maximum Displacement 0.038266 0.001800 NO RMS Displacement 0.019750 0.001200 NO Predicted change in Energy=-1.367150D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.262849 2 6 0 0.000000 0.000000 -1.262849 3 1 0 0.000000 0.000000 2.323952 4 1 0 0.000000 0.000000 -2.323952 5 6 0 0.000000 0.000000 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.525698 0.000000 3 H 1.061102 3.586801 0.000000 4 H 3.586801 1.061102 4.647903 0.000000 5 C 1.262849 1.262849 2.323952 2.323952 0.000000 Stoichiometry C3H2 Framework group D*H[O(C),C*(HC.CH)] Deg. of freedom 2 Prev. full point group D*H NOp 8 Prev. largest Abelian subgroup D2H NOp 8 concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 6 0.000000 -0.892969 0.892969 2 6 0.000000 0.892969 -0.892969 3 1 0.000000 -1.643282 1.643282 4 1 0.000000 1.643282 -1.643282 5 6 0.000000 0.000000 0.000000 --------------------------------------------------------------------- TstSym: Max error for IOp= 2 IAt= 3 Err= 6.21D+00 TstSym: IOp= 9 I= 6 IP= 5 Err= 6.21D+00 CI= 0.000000000000D+00 0.000000000000D+00 0.000000000000D+00 T= 3.802960586750D-16 -3.105352979649D+00 -3.105352979649D+00 CIP= 0.000000000000D+00 0.000000000000D+00 0.000000000000D+00 Unable to use previous symmetry information. Redetermining point group. No symmetry information on checkpoint file. Reassigning symmetry. Stoichiometry C3H2 Framework group D*H[O(C),C*(HC.CH)] Deg. of freedom 2 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.262849 2 6 0 0.000000 0.000000 -1.262849 3 1 0 0.000000 0.000000 2.323952 4 1 0 0.000000 0.000000 -2.323952 5 6 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 10.2800920 10.2800920 Standard basis: def2TZVPP (5D, 7F) There are 36 symmetry adapted cartesian basis functions of AG symmetry. There are 6 symmetry adapted cartesian basis functions of B1G symmetry. There are 13 symmetry adapted cartesian basis functions of B2G symmetry. There are 13 symmetry adapted cartesian basis functions of B3G symmetry. There are 5 symmetry adapted cartesian basis functions of AU symmetry. There are 31 symmetry adapted cartesian basis functions of B1U symmetry. There are 17 symmetry adapted cartesian basis functions of B2U symmetry. There are 17 symmetry adapted cartesian basis functions of B3U symmetry. There are 30 symmetry adapted basis functions of AG symmetry. There are 6 symmetry adapted basis functions of B1G symmetry. There are 12 symmetry adapted basis functions of B2G symmetry. There are 12 symmetry adapted basis functions of B3G symmetry. There are 5 symmetry adapted basis functions of AU symmetry. There are 26 symmetry adapted basis functions of B1U symmetry. There are 15 symmetry adapted basis functions of B2U symmetry. There are 15 symmetry adapted basis functions of B3U symmetry. 121 basis functions, 187 primitive gaussians, 138 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 48.3142897235 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 48.3138438411 Hartrees. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 1035 NPrTT= 2998 LenC2= 1033 LenP2D= 2677. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 121 RedAO= T EigKep= 1.05D-05 NBF= 30 6 12 12 5 26 15 15 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 30 6 12 12 5 26 15 15 Initial guess from the checkpoint file: "/var/tmp/pbs.549875.cx1/chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (?A) (?A) (PIG) Virtual (PIG) (SGU) (SGG) (?A) (?A) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGU) (?B) (?B) (?B) (SGU) (PIG) (PIG) (DLTU) (DLTU) (SGG) (PIU) (PIU) (SGG) (?C) (?C) (SGU) (?C) (PIG) (PIG) (PIU) (PIU) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) (?D) (?D) (?D) (PHIU) (PHIU) (?D) (PHIG) (PHIG) (?E) (?E) (PIG) (PIG) (SGG) (?E) (PIU) (DLTU) (PIU) (DLTU) (DLTG) (DLTG) (PHIU) (PHIU) (?F) (?F) (?F) (PIU) (PIU) (PIG) (PIG) (SGU) (DLTU) (DLTU) (SGU) (?G) (?G) (?G) (PIU) (PIU) (PIG) (PIG) (?H) (?H) (?H) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGG) (SGU) (SGG) (SGU) (SGG) ExpMin= 9.52D-02 ExpMax= 1.36D+04 ExpMxC= 4.63D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 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 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=62213248. Requested convergence on RMS density matrix=1.00D-09 within2048 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -115.289404499 A.U. after 12 cycles NFock= 12 Conv=0.70D-09 -V/T= 2.0049 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 1035 NPrTT= 2998 LenC2= 1033 LenP2D= 2677. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.000000000 -0.003224477 2 6 -0.000000000 -0.000000000 0.003224477 3 1 -0.000000000 -0.000000000 0.000880294 4 1 -0.000000000 -0.000000000 -0.000880294 5 6 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003224477 RMS 0.001220501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002344184 RMS 0.001119832 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.23D-03 DEPred=-1.37D-03 R= 9.03D-01 TightC=F SS= 1.41D+00 RLast= 5.88D-02 DXNew= 5.0454D-01 1.7632D-01 Trust test= 9.03D-01 RLast= 5.88D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.37581 R2 -0.01076 0.88775 R3 0.00310 -0.01076 0.37581 R4 -0.01076 0.02743 -0.01076 0.88775 A1 0.00000 -0.00000 0.00000 -0.00000 0.04171 A2 0.00000 -0.00000 0.00000 -0.00000 0.00000 A3 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A4 0.00000 -0.00000 0.00000 -0.00000 0.00000 A5 0.00000 -0.00000 0.00000 -0.00000 0.00000 A6 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 A3 A4 A5 A6 A2 0.04171 A3 -0.00000 0.04171 A4 0.00000 -0.00000 0.04171 A5 0.00000 -0.00000 0.00000 0.04171 A6 -0.00000 0.00000 -0.00000 -0.00000 0.04171 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04171 0.04171 0.04171 0.04171 0.04171 Eigenvalues --- 0.04171 0.37270 0.37805 0.86032 0.91604 RFO step: Lambda=-9.69698527D-07 EMin= 4.17085606D-02 Quartic linear search produced a step of -0.07433. Iteration 1 RMS(Cart)= 0.00118492 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.92D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00519 0.00088 0.00121 0.00109 0.00230 2.00749 R2 2.38644 -0.00234 -0.00284 0.00022 -0.00263 2.38381 R3 2.00519 0.00088 0.00121 0.00109 0.00230 2.00749 R4 2.38644 -0.00234 -0.00284 0.00022 -0.00263 2.38381 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002344 0.000450 NO RMS Force 0.001120 0.000300 NO Maximum Displacement 0.002629 0.001800 NO RMS Displacement 0.001185 0.001200 YES Predicted change in Energy=-7.785077D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.261458 2 6 0 0.000000 0.000000 -1.261458 3 1 0 0.000000 0.000000 2.323777 4 1 0 0.000000 0.000000 -2.323777 5 6 0 0.000000 0.000000 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.522916 0.000000 3 H 1.062319 3.585235 0.000000 4 H 3.585235 1.062319 4.647554 0.000000 5 C 1.261458 1.261458 2.323777 2.323777 0.000000 Stoichiometry C3H2 Framework group D*H[O(C),C*(HC.CH)] Deg. of freedom 2 Prev. full point group D*H NOp 8 Prev. largest Abelian subgroup D2H NOp 8 concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 6 0.000000 0.000000 1.261458 2 6 0.000000 0.000000 -1.261458 3 1 0.000000 0.000000 2.323777 4 1 0.000000 0.000000 -2.323777 5 6 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 10.2980899 10.2980899 Standard basis: def2TZVPP (5D, 7F) There are 36 symmetry adapted cartesian basis functions of AG symmetry. There are 6 symmetry adapted cartesian basis functions of B1G symmetry. There are 13 symmetry adapted cartesian basis functions of B2G symmetry. There are 13 symmetry adapted cartesian basis functions of B3G symmetry. There are 5 symmetry adapted cartesian basis functions of AU symmetry. There are 31 symmetry adapted cartesian basis functions of B1U symmetry. There are 17 symmetry adapted cartesian basis functions of B2U symmetry. There are 17 symmetry adapted cartesian basis functions of B3U symmetry. There are 30 symmetry adapted basis functions of AG symmetry. There are 6 symmetry adapted basis functions of B1G symmetry. There are 12 symmetry adapted basis functions of B2G symmetry. There are 12 symmetry adapted basis functions of B3G symmetry. There are 5 symmetry adapted basis functions of AU symmetry. There are 26 symmetry adapted basis functions of B1U symmetry. There are 15 symmetry adapted basis functions of B2U symmetry. There are 15 symmetry adapted basis functions of B3U symmetry. 121 basis functions, 187 primitive gaussians, 138 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 48.3500161279 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 48.3495704158 Hartrees. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 1035 NPrTT= 2998 LenC2= 1033 LenP2D= 2677. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 121 RedAO= T EigKep= 1.06D-05 NBF= 30 6 12 12 5 26 15 15 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 30 6 12 12 5 26 15 15 Initial guess from the checkpoint file: "/var/tmp/pbs.549875.cx1/chk.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (?A) (?A) (PIG) Virtual (PIG) (SGU) (SGG) (?A) (?A) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGU) (?B) (?B) (?B) (SGU) (PIG) (PIG) (DLTU) (DLTU) (SGG) (PIU) (PIU) (SGG) (?C) (?C) (SGU) (PIG) (PIG) (?C) (PIU) (PIU) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGU) (PIU) (PIU) (SGG) (PIG) (SGG) (PIG) (?D) (?D) (?D) (PHIU) (PHIU) (?D) (?E) (?E) (?F) (?F) (?E) (?E) (?F) (?F) (PIU) (PIU) (DLTU) (DLTU) (DLTG) (DLTG) (PHIU) (PHIU) (?G) (?G) (?G) (PIU) (PIU) (PIG) (PIG) (SGU) (DLTU) (DLTU) (SGU) (?H) (?H) (?H) (PIU) (PIG) (PIU) (PIG) (?H) (?H) (?H) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGG) (SGU) (SGG) (SGG) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=62213248. Requested convergence on RMS density matrix=1.00D-09 within2048 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RwB97XD) = -115.289412530 A.U. after 8 cycles NFock= 8 Conv=0.82D-09 -V/T= 2.0048 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 1035 NPrTT= 2998 LenC2= 1033 LenP2D= 2677. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000000 -0.000000000 0.000073830 2 6 -0.000000000 -0.000000000 -0.000073830 3 1 -0.000000000 -0.000000000 -0.000103345 4 1 -0.000000000 -0.000000000 0.000103345 5 6 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103345 RMS 0.000046377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000103345 RMS 0.000048065 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -8.03D-06 DEPred=-7.79D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 4.94D-03 DXNew= 5.0454D-01 1.4814D-02 Trust test= 1.03D+00 RLast= 4.94D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.38397 R2 -0.01432 0.85788 R3 0.01127 -0.01432 0.38397 R4 -0.01432 -0.00244 -0.01432 0.85788 A1 -0.00000 0.00000 -0.00000 0.00000 0.04171 A2 0.00000 -0.00000 0.00000 -0.00000 -0.00000 A3 -0.00000 0.00000 -0.00000 0.00000 0.00000 A4 -0.00000 0.00000 -0.00000 0.00000 0.00000 A5 -0.00000 0.00000 -0.00000 0.00000 0.00000 A6 -0.00000 0.00000 -0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.04171 A3 -0.00000 0.04171 A4 -0.00000 0.00000 0.04171 A5 -0.00000 0.00000 0.00000 0.04171 A6 -0.00000 0.00000 0.00000 0.00000 0.04171 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04171 0.04171 0.04171 0.04171 0.04171 Eigenvalues --- 0.04171 0.37270 0.39346 0.85722 0.86032 RFO step: Lambda=-5.10991030D-08 EMin= 4.17085606D-02 Quartic linear search produced a step of -0.01913. Iteration 1 RMS(Cart)= 0.00013907 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.05D-14 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00749 -0.00010 -0.00004 -0.00022 -0.00026 2.00723 R2 2.38381 -0.00003 0.00005 -0.00009 -0.00004 2.38377 R3 2.00749 -0.00010 -0.00004 -0.00022 -0.00026 2.00723 R4 2.38381 -0.00003 0.00005 -0.00009 -0.00004 2.38377 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.000308 0.001800 YES RMS Displacement 0.000139 0.001200 YES Predicted change in Energy=-2.862659D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.0623 -DE/DX = -0.0001 ! ! R2 R(1,5) 1.2615 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0623 -DE/DX = -0.0001 ! ! R4 R(2,5) 1.2615 -DE/DX = 0.0 ! ! A1 L(3,1,5,-1,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(4,2,5,-1,-1) 180.0 -DE/DX = 0.0 ! ! A3 L(1,5,2,-1,-1) 180.0 -DE/DX = 0.0 ! ! A4 L(3,1,5,-2,-2) 180.0 -DE/DX = 0.0 ! ! A5 L(4,2,5,-2,-2) 180.0 -DE/DX = 0.0 ! ! A6 L(1,5,2,-2,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.261458 2 6 0 0.000000 0.000000 -1.261458 3 1 0 -0.000000 0.000000 2.323777 4 1 0 0.000000 0.000000 -2.323777 5 6 0 0.000000 0.000000 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.522916 0.000000 3 H 1.062319 3.585235 0.000000 4 H 3.585235 1.062319 4.647554 0.000000 5 C 1.261458 1.261458 2.323777 2.323777 0.000000 Stoichiometry C3H2 Framework group D*H[O(C),C*(HC.CH)] Deg. of freedom 2 Prev. full point group D*H NOp 8 Prev. largest Abelian subgroup D2H NOp 8 concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 6 0.000000 0.000000 1.261458 2 6 0.000000 0.000000 -1.261458 3 1 0.000000 0.000000 2.323777 4 1 0.000000 0.000000 -2.323777 5 6 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 10.2980899 10.2980899 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (?A) (?A) (PIG) Virtual (PIG) (SGU) (SGG) (?A) (?A) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGU) (?B) (?B) (?B) (SGU) (PIG) (PIG) (DLTU) (DLTU) (SGG) (PIU) (PIU) (SGG) (?C) (?C) (SGU) (PIG) (PIG) (?C) (PIU) (PIU) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGU) (PIU) (PIU) (SGG) (PIG) (SGG) (PIG) (?D) (?D) (?D) (PHIU) (PHIU) (?D) (?E) (?E) (?F) (?F) (?E) (?E) (?F) (?F) (PIU) (PIU) (DLTU) (DLTU) (DLTG) (DLTG) (PHIU) (PHIU) (?G) (?G) (?G) (PIU) (PIU) (PIG) (PIG) (SGU) (DLTU) (DLTU) (SGU) (?H) (?H) (?H) (PIU) (PIG) (PIU) (PIG) (?H) (?H) (?H) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGG) (SGU) (SGG) (SGG) (SGU) Unable to determine electronic state: an orbital has unidentified symmetry. Natural Orbital Coefficients: 1 2 3 4 5 Eigenvalues -- 2.00000 2.00000 2.00000 2.00000 2.00000 1 1 C 1S 0.00000 0.00029 0.04041 -0.03384 -0.11942 2 2S 0.00000 -0.00130 0.06390 -0.05515 -0.22400 3 3S -0.00000 0.00727 -0.04796 0.04751 0.27877 4 4S 0.00000 0.00882 -0.05430 0.05778 0.23483 5 5S 0.00000 -0.00296 0.00959 -0.01505 0.06043 6 6PX 0.20217 -0.00000 0.00000 -0.00000 -0.00000 7 6PY 0.00000 0.21572 0.24191 0.21261 0.00521 8 6PZ -0.00000 0.00558 -0.01720 0.02811 -0.09952 9 7PX 0.17244 0.00000 0.00000 -0.00000 -0.00000 10 7PY -0.00000 0.17857 0.20916 0.18449 0.00453 11 7PZ -0.00000 0.00334 -0.01126 0.01658 -0.02765 12 8PX 0.06873 0.00000 0.00000 -0.00000 -0.00000 13 8PY 0.00000 0.09251 0.18510 0.16877 0.00426 14 8PZ -0.00000 0.00354 -0.01566 0.02039 -0.01372 15 9D 0 0.00000 0.00025 -0.00135 0.00120 0.01520 16 9D+1 -0.01194 0.00000 0.00000 0.00000 0.00000 17 9D-1 -0.00000 -0.01018 -0.00272 -0.00174 -0.00003 18 9D+2 0.00000 0.00002 -0.00012 0.00010 0.00105 19 9D-2 0.00000 0.00000 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-0.00012 59 11F+2 0.00000 -0.00005 0.00066 -0.00067 -0.00004 60 11F-2 0.00000 0.00000 0.00000 0.00000 0.00000 61 11F+3 0.00150 0.00000 -0.00000 0.00000 -0.00000 62 11F-3 0.00000 0.00211 -0.00189 -0.00198 -0.00005 63 3 H 1S -0.00000 0.00482 -0.02304 0.02752 0.05494 64 2S -0.00000 0.00606 -0.03231 0.03780 0.06189 65 3S 0.00000 0.00073 -0.00210 0.00285 0.01417 66 4PX 0.00272 -0.00000 0.00000 -0.00000 -0.00000 67 4PY 0.00000 0.00325 0.00490 0.00440 0.00011 68 4PZ -0.00000 -0.00034 0.00162 -0.00189 -0.00569 69 5PX 0.00838 -0.00000 0.00000 -0.00000 -0.00000 70 5PY -0.00000 0.00976 0.01530 0.01378 0.00034 71 5PZ 0.00000 -0.00044 0.00387 -0.00402 -0.00762 72 6D 0 0.00000 0.00006 -0.00041 0.00043 0.00167 73 6D+1 -0.00043 0.00000 -0.00000 0.00000 0.00000 74 6D-1 -0.00000 -0.00060 -0.00118 -0.00108 -0.00003 75 6D+2 -0.00000 0.00002 -0.00009 0.00011 0.00029 76 6D-2 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 77 4 H 1S 0.00000 -0.00211 0.01970 -0.02059 -0.01882 78 2S -0.00000 -0.00221 0.02063 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0.12013 0.21087 99 7PX 0.26652 -0.00000 0.00000 -0.00000 -0.00000 100 7PY 0.00000 0.24335 0.01432 -0.00675 -0.00055 101 7PZ -0.00000 0.00550 -0.07552 0.07284 0.13726 102 8PX 0.11983 -0.00000 0.00000 -0.00000 -0.00000 103 8PY 0.00000 0.07125 0.00419 -0.00198 -0.00016 104 8PZ -0.00000 0.00394 -0.01330 0.01731 0.03409 105 9D 0 0.00000 -0.00049 0.00593 -0.00635 0.00687 106 9D+1 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 107 9D-1 -0.00000 -0.00067 0.02022 0.01933 0.00051 108 9D+2 0.00000 -0.00002 0.00028 -0.00030 0.00033 109 9D-2 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 110 10D 0 -0.00000 -0.00159 0.01508 -0.01668 0.01470 111 10D+1 0.00000 0.00000 -0.00000 0.00000 0.00000 112 10D-1 0.00000 -0.00134 0.04051 0.03874 0.00101 113 10D+2 0.00000 -0.00015 0.00164 -0.00177 0.00180 114 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 115 11F 0 -0.00000 0.00022 -0.00304 0.00296 0.00516 116 11F+1 0.01150 -0.00000 -0.00000 0.00000 -0.00000 117 11F-1 0.00000 0.01190 0.00070 -0.00033 -0.00003 118 11F+2 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0.01773 0.03335 96 6PX -0.00000 -0.00000 0.00000 0.00000 -0.00000 97 6PY -0.00353 -0.00311 -0.00412 -0.00061 -0.00021 98 6PZ -0.03091 0.09571 -0.20683 -0.03105 -0.00016 99 7PX -0.00000 -0.00000 0.00000 0.00000 -0.00000 100 7PY -0.00290 -0.00255 -0.00338 -0.00050 -0.00017 101 7PZ -0.00491 0.20308 -0.23697 -0.02458 -0.00240 102 8PX -0.00000 -0.00000 -0.00000 0.00000 -0.00000 103 8PY -0.00085 -0.00075 -0.00099 -0.00015 -0.00005 104 8PZ 0.01680 0.12415 0.07639 0.01661 -0.00075 105 9D 0 0.00191 0.00031 0.00195 -0.01571 0.00263 106 9D+1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 107 9D-1 -0.00044 -0.00030 -0.00046 -0.00005 -0.00000 108 9D+2 0.00007 0.00000 0.00007 -0.00055 0.00010 109 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 110 10D 0 -0.02458 0.00291 0.00359 -0.01566 -0.04152 111 10D+1 0.00000 0.00000 -0.00000 -0.00000 0.00000 112 10D-1 -0.00087 -0.00060 -0.00093 -0.00011 -0.00000 113 10D+2 -0.00053 0.00016 0.00044 -0.00317 0.00033 114 10D-2 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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0.00126 0.00001 0.00010 -0.00162 50 9D-2 0.00000 0.00000 -0.00000 0.00000 -0.00000 51 10D 0 -0.03596 -0.04096 0.01097 0.13841 0.01903 52 10D+1 0.32048 -0.46312 -0.07167 -0.47120 -0.46421 53 10D-1 1.05107 -0.49433 -0.44610 0.00676 0.80806 54 10D+2 0.00222 0.00523 -0.00078 -0.00458 -0.00332 55 10D-2 -0.00000 -0.00000 0.00000 -0.00000 0.00000 56 11F 0 0.13734 0.05779 -0.04527 0.15365 -0.04528 57 11F+1 -0.34781 0.29379 -0.09166 0.04370 -0.12701 58 11F-1 0.37243 -0.12644 -0.14842 0.00300 0.27870 59 11F+2 0.00412 0.00307 -0.00100 -0.00147 0.00020 60 11F-2 0.00000 -0.00000 0.00000 -0.00000 0.00000 61 11F+3 -0.21735 0.08553 0.12056 0.01440 -0.00786 62 11F-3 0.00066 -0.00146 0.00035 -0.00003 -0.00193 63 3 H 1S -0.02310 0.00209 -0.09309 0.17995 -0.00260 64 2S -0.02849 -0.03685 -0.00182 0.01889 -0.00992 65 3S -0.00388 -0.09053 0.16095 -0.23464 0.11410 66 4PX 0.16357 0.14380 0.36655 -0.14437 -0.11403 67 4PY -0.14220 0.07504 0.02118 -0.00021 -0.02005 68 4PZ 0.29282 0.24808 -0.27052 0.26510 -0.14011 69 5PX 0.39558 -0.25663 -0.13408 -0.23897 0.24508 70 5PY 0.28064 -0.09679 -0.11237 -0.00006 0.19492 71 5PZ 0.00796 0.02570 0.00760 -0.16988 0.18628 72 6D 0 0.01289 0.11252 0.02696 0.01695 -0.05257 73 6D+1 -0.25980 0.26024 0.01100 0.19719 -0.25155 74 6D-1 -0.05272 0.03877 0.01156 0.00056 0.01446 75 6D+2 0.00070 -0.00076 0.00029 0.00023 -0.00057 76 6D-2 -0.00000 0.00000 0.00000 -0.00000 0.00000 77 4 H 1S 0.01844 0.18177 -0.01516 0.19792 -0.07795 78 2S 0.01363 0.05963 0.00005 0.03705 -0.03620 79 3S 0.02685 -0.15216 0.09917 -0.29151 0.08290 80 4PX 0.16366 0.14388 0.36594 -0.14464 -0.11402 81 4PY -0.02435 -0.01106 0.00083 0.00034 -0.00499 82 4PZ -0.03430 -0.11753 -0.00721 -0.15614 0.12587 83 5PX 0.39564 -0.25672 -0.13409 -0.23923 0.24516 84 5PY 0.28111 -0.11936 -0.11449 0.00308 0.19091 85 5PZ -0.05994 0.07991 -0.01871 0.13845 0.06934 86 6D 0 0.07884 0.08954 -0.01059 -0.06995 -0.16046 87 6D+1 0.25977 -0.26009 -0.01144 -0.19700 0.25151 88 6D-1 0.07812 -0.06569 -0.01977 0.00138 -0.00646 89 6D+2 -0.00005 -0.00037 0.00065 0.00020 -0.00030 90 6D-2 0.00000 -0.00000 0.00000 -0.00000 0.00000 91 5 C 1S 0.04701 0.05857 -0.05927 -0.01843 -0.05879 92 2S -0.06346 0.00560 0.07114 -0.03624 0.08167 93 3S 0.16130 -0.06274 0.01923 -0.02799 -0.07620 94 4S 0.08809 -0.01976 0.28603 -0.34312 -0.09586 95 5S -0.14938 -0.00371 -0.02025 0.10362 0.05063 96 6PX -0.07610 -0.14549 -0.29120 0.07063 0.29625 97 6PY 0.04802 -0.07063 0.01747 -0.00135 -0.08365 98 6PZ -0.11618 -0.11650 0.00588 -0.03970 0.00930 99 7PX 0.06204 0.30296 -0.06238 -0.16095 0.17882 100 7PY -1.78345 0.68400 0.68894 -0.00900 -1.21901 101 7PZ 0.00604 -0.12007 0.09986 0.08487 -0.22150 102 8PX 0.22836 0.84153 0.53988 0.47995 2.21458 103 8PY -0.80841 0.82603 0.43394 -0.00343 -0.64521 104 8PZ -0.08662 0.24561 0.05064 0.02248 0.00942 105 9D 0 0.12176 0.12864 -0.07900 0.18055 0.01907 106 9D+1 -0.00005 -0.00011 0.00058 0.00011 0.00000 107 9D-1 -0.04933 0.03392 0.01705 -0.00152 -0.02874 108 9D+2 0.00066 0.00228 -0.00064 -0.00274 0.00037 109 9D-2 -0.00000 0.00000 -0.00000 0.00000 -0.00000 110 10D 0 0.04266 0.11297 0.28727 -0.33336 -0.02634 111 10D+1 0.00001 -0.00001 0.00006 -0.00005 -0.00001 112 10D-1 0.05953 -0.02704 -0.01318 -0.00007 0.00509 113 10D+2 0.00155 0.00198 0.00025 -0.00276 -0.00526 114 10D-2 0.00000 -0.00000 -0.00000 0.00000 0.00000 115 11F 0 -0.00316 0.14861 -0.10832 0.18532 0.08142 116 11F+1 -0.20186 -0.17687 -0.23489 -0.61979 0.49092 117 11F-1 -0.56512 0.24420 0.22098 -0.00177 -0.37035 118 11F+2 -0.00161 -0.00258 0.00058 0.00034 0.00072 119 11F-2 0.00000 -0.00000 0.00000 -0.00000 0.00000 120 11F+3 -0.18841 0.04641 -0.01116 -0.00959 -0.08659 121 11F-3 0.00012 -0.00136 0.00062 -0.00000 -0.00176 121 Eigenvalues -- -0.00000 1 1 C 1S -0.00510 2 2S -0.02270 3 3S 0.02970 4 4S -0.09391 5 5S 0.03604 6 6PX 0.15252 7 6PY 0.01085 8 6PZ 0.04986 9 7PX 0.11641 10 7PY -0.12906 11 7PZ 0.04103 12 8PX -0.29061 13 8PY -0.07930 14 8PZ 0.02145 15 9D 0 -0.19889 16 9D+1 -0.15274 17 9D-1 -0.01029 18 9D+2 0.00118 19 9D-2 -0.00000 20 10D 0 -0.15610 21 10D+1 0.42595 22 10D-1 0.20070 23 10D+2 0.00032 24 10D-2 0.00000 25 11F 0 -0.16780 26 11F+1 0.22887 27 11F-1 -0.04594 28 11F+2 -0.00045 29 11F-2 0.00000 30 11F+3 -0.34440 31 11F-3 -0.00028 32 2 C 1S -0.08669 33 2S 0.03326 34 3S 0.04559 35 4S -0.10997 36 5S 0.13509 37 6PX 0.15260 38 6PY 0.00856 39 6PZ -0.10649 40 7PX 0.11626 41 7PY -0.12720 42 7PZ -0.00397 43 8PX -0.29052 44 8PY -0.09756 45 8PZ -0.01942 46 9D 0 -0.10342 47 9D+1 0.15262 48 9D-1 0.01002 49 9D+2 -0.00098 50 9D-2 -0.00000 51 10D 0 -0.18114 52 10D+1 -0.42577 53 10D-1 -0.20290 54 10D+2 -0.00302 55 10D-2 0.00000 56 11F 0 0.19061 57 11F+1 0.22919 58 11F-1 -0.08060 59 11F+2 -0.00079 60 11F-2 0.00000 61 11F+3 -0.34443 62 11F-3 0.00007 63 3 H 1S -0.13652 64 2S 0.00386 65 3S 0.07310 66 4PX -0.13143 67 4PY 0.02768 68 4PZ -0.16732 69 5PX -0.21510 70 5PY -0.05251 71 5PZ -0.05475 72 6D 0 -0.03131 73 6D+1 0.15242 74 6D-1 -0.00037 75 6D+2 0.00013 76 6D-2 0.00000 77 4 H 1S -0.20843 78 2S -0.00532 79 3S 0.10312 80 4PX -0.13173 81 4PY 0.00072 82 4PZ -0.04853 83 5PX -0.21510 84 5PY -0.03538 85 5PZ 0.01848 86 6D 0 -0.06242 87 6D+1 -0.15262 88 6D-1 -0.00068 89 6D+2 -0.00025 90 6D-2 0.00000 91 5 C 1S 0.02937 92 2S -0.02379 93 3S -0.00432 94 4S 0.20529 95 5S -0.08740 96 6PX -0.07160 97 6PY -0.00382 98 6PZ 0.07148 99 7PX -0.05184 100 7PY 0.33489 101 7PZ 0.00575 102 8PX 0.68103 103 8PY 0.14799 104 8PZ -0.02722 105 9D 0 -0.08528 106 9D+1 0.00027 107 9D-1 0.01601 108 9D+2 0.00025 109 9D-2 -0.00000 110 10D 0 0.10253 111 10D+1 0.00001 112 10D-1 -0.01398 113 10D+2 0.00013 114 10D-2 -0.00000 115 11F 0 -0.07808 116 11F+1 -0.20532 117 11F-1 0.09833 118 11F+2 0.00162 119 11F-2 0.00000 120 11F+3 0.48168 121 11F-3 0.00008 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.134230 -0.065700 0.410854 0.001757 0.673114 2 C -0.065700 5.134230 0.001757 0.410854 0.673114 3 H 0.410854 0.001757 0.334302 0.000002 -0.010169 4 H 0.001757 0.410854 0.000002 0.334302 -0.010169 5 C 0.673114 0.673114 -0.010169 -0.010169 4.892109 Mulliken charges: 1 1 C -0.154255 2 C -0.154255 3 H 0.263255 4 H 0.263255 5 C -0.217999 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.109000 2 C 0.109000 5 C -0.217999 Electronic spatial extent (au): = 143.2183 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.3985 YY= -21.4641 ZZ= -10.1782 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0516 YY= -5.1171 ZZ= 6.1687 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0000 XXZ= -0.0000 XZZ= 0.0000 YZZ= -0.0000 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -19.0249 YYYY= -28.0908 ZZZZ= -104.7195 XXXY= 0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -7.8569 XXZZ= -29.5278 YYZZ= -39.5069 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 4.834957041578D+01 E-N=-3.640907188900D+02 KE= 1.147362664166D+02 Symmetry AG KE= 6.993804665607D+01 Symmetry B1G KE= 4.510497860227D-33 Symmetry B2G KE= 2.222084143861D-22 Symmetry B3G KE= 2.409927639524D+00 Symmetry AU KE= 6.425057175949D-33 Symmetry B1U KE= 3.802776888056D+01 Symmetry B2U KE= 2.193912045932D+00 Symmetry B3U KE= 2.166611194551D+00 1\1\GINC-CX1-133-1-19\FOpt\RwB97XD\def2TZVPP\C3H2\RZEPA\29-Nov-2017\0\ \# opt density=current wB97XD/def2tzvpp output=wfn pop=no freq scf=(co nver=9,maxcycles=2048) symmetry=follow\\Title Card Required\\0,1\C,0., 0.,1.2614581107\C,0.,0.,-1.2614581107\H,0.,0.,2.3237767588\H,0.,0.,-2. 3237767588\C,0.,0.,0.\\Version=ES64L-G16RevA.03\HF=-115.2894125\RMSD=8 .247e-10\RMSF=4.638e-05\Dipole=0.,0.,0.\Quadrupole=-0.7818338,-3.80445 98,4.5862936,0.,0.,0.\PG=D*H [O(C1),C*(H1C1.C1H1)]\\@ Writing a WFN file to "a.wfn" HE WHO LOVES TO READ, AND KNOWS HOW TO REFLECT, HAS LAID BY A PERPETUAL FEAST FOR HIS OLD AGE. -- UNCLE ESEK, "SCRIBNER'S MONTHLY", SEPT. 1880 Job cpu time: 0 days 0 hours 1 minutes 44.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 14.6 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 2 Normal termination of Gaussian 16 at Wed Nov 29 06:51:52 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2TZVPP Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=2,71=2,74=-58,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,6=9,7=2048,38=6,98=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=1/2; 6/7=2,8=2,9=2,10=2,22=-1,28=1,31=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/var/tmp/pbs.549875.cx1/chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,1.2614581107 C,0,0.,0.,-1.2614581107 H,0,0.,0.,2.3237767588 H,0,0.,0.,-2.3237767588 C,0,0.,0.,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.0623 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.2615 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0623 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.2615 calculate D2E/DX2 analytically ! ! A1 L(3,1,5,-1,-1) 180.0 calculate D2E/DX2 analytically ! ! A2 L(4,2,5,-1,-1) 180.0 calculate D2E/DX2 analytically ! ! A3 L(1,5,2,-1,-1) 180.0 calculate D2E/DX2 analytically ! ! A4 L(3,1,5,-2,-2) 180.0 calculate D2E/DX2 analytically ! ! A5 L(4,2,5,-2,-2) 180.0 calculate D2E/DX2 analytically ! ! A6 L(1,5,2,-2,-2) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.261458 2 6 0 0.000000 0.000000 -1.261458 3 1 0 -0.000000 0.000000 2.323777 4 1 0 0.000000 0.000000 -2.323777 5 6 0 0.000000 0.000000 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.522916 0.000000 3 H 1.062319 3.585235 0.000000 4 H 3.585235 1.062319 4.647554 0.000000 5 C 1.261458 1.261458 2.323777 2.323777 0.000000 Stoichiometry C3H2 Framework group D*H[O(C),C*(HC.CH)] Deg. of freedom 2 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.261458 2 6 0 0.000000 0.000000 -1.261458 3 1 0 0.000000 0.000000 2.323777 4 1 0 0.000000 0.000000 -2.323777 5 6 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 10.2980899 10.2980899 Standard basis: def2TZVPP (5D, 7F) There are 36 symmetry adapted cartesian basis functions of AG symmetry. There are 6 symmetry adapted cartesian basis functions of B1G symmetry. There are 13 symmetry adapted cartesian basis functions of B2G symmetry. There are 13 symmetry adapted cartesian basis functions of B3G symmetry. There are 5 symmetry adapted cartesian basis functions of AU symmetry. There are 31 symmetry adapted cartesian basis functions of B1U symmetry. There are 17 symmetry adapted cartesian basis functions of B2U symmetry. There are 17 symmetry adapted cartesian basis functions of B3U symmetry. There are 30 symmetry adapted basis functions of AG symmetry. There are 6 symmetry adapted basis functions of B1G symmetry. There are 12 symmetry adapted basis functions of B2G symmetry. There are 12 symmetry adapted basis functions of B3G symmetry. There are 5 symmetry adapted basis functions of AU symmetry. There are 26 symmetry adapted basis functions of B1U symmetry. There are 15 symmetry adapted basis functions of B2U symmetry. There are 15 symmetry adapted basis functions of B3U symmetry. 121 basis functions, 187 primitive gaussians, 138 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 48.3500161279 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 48.3495704158 Hartrees. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 1035 NPrTT= 2998 LenC2= 1033 LenP2D= 2677. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 121 RedAO= T EigKep= 1.06D-05 NBF= 30 6 12 12 5 26 15 15 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 30 6 12 12 5 26 15 15 Initial guess from the checkpoint file: "/var/tmp/pbs.549875.cx1/chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (?A) (?A) (PIG) Virtual (PIG) (SGU) (SGG) (?A) (?A) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGU) (?B) (?B) (?B) (SGU) (PIG) (PIG) (DLTU) (DLTU) (SGG) (PIU) (PIU) (SGG) (?C) (?C) (SGU) (PIG) (PIG) (?C) (PIU) (PIU) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGU) (PIU) (PIU) (SGG) (PIG) (SGG) (PIG) (?D) (?D) (?D) (PHIU) (PHIU) (?D) (?E) (?E) (?F) (?F) (?E) (?E) (?F) (?F) (PIU) (PIU) (DLTU) (DLTU) (DLTG) (DLTG) (PHIU) (PHIU) (?G) (?G) (?G) (PIU) (PIU) (PIG) (PIG) (SGU) (DLTU) (DLTU) (SGU) (?H) (?H) (?H) (PIU) (PIG) (PIU) (PIG) (?H) (?H) (?H) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGG) (SGU) (SGG) (SGG) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=62213248. Requested convergence on RMS density matrix=1.00D-09 within2048 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RwB97XD) = -115.289412530 A.U. after 1 cycles NFock= 1 Conv=0.34D-09 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 121 NBasis= 121 NAE= 10 NBE= 10 NFC= 0 NFV= 0 NROrb= 121 NOA= 10 NOB= 10 NVA= 111 NVB= 111 **** Warning!!: The largest alpha MO coefficient is 0.11205799D+03 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 1035 NPrTT= 2998 LenC2= 1033 LenP2D= 2677. LDataN: DoStor=T MaxTD1= 7 Len= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=11111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=62190052. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 9.25D-15 8.33D-09 XBig12= 4.62D+01 4.69D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 9.25D-15 8.33D-09 XBig12= 1.08D+01 1.56D+00. 12 vectors produced by pass 2 Test12= 9.25D-15 8.33D-09 XBig12= 5.93D-01 2.95D-01. 12 vectors produced by pass 3 Test12= 9.25D-15 8.33D-09 XBig12= 8.27D-03 4.92D-02. 12 vectors produced by pass 4 Test12= 9.25D-15 8.33D-09 XBig12= 1.05D-04 3.39D-03. 12 vectors produced by pass 5 Test12= 9.25D-15 8.33D-09 XBig12= 5.21D-07 1.97D-04. 12 vectors produced by pass 6 Test12= 9.25D-15 8.33D-09 XBig12= 3.80D-09 2.27D-05. 6 vectors produced by pass 7 Test12= 9.25D-15 8.33D-09 XBig12= 2.35D-11 1.31D-06. 1 vectors produced by pass 8 Test12= 9.25D-15 8.33D-09 XBig12= 1.04D-13 6.48D-08. InvSVY: IOpt=1 It= 1 EMax= 1.76D-15 Solved reduced A of dimension 91 with 12 vectors. Isotropic polarizability for W= 0.000000 35.20 Bohr**3. 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. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (?A) (?A) (PIG) Virtual (PIG) (SGU) (SGG) (?A) (?A) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGU) (?B) (?B) (?B) (SGU) (PIG) (PIG) (DLTU) (DLTU) (SGG) (PIU) (PIU) (SGG) (?C) (?C) (SGU) (PIG) (PIG) (?C) (PIU) (PIU) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGU) (PIU) (PIU) (SGG) (PIG) (SGG) (PIG) (?D) (?D) (?D) (PHIU) (PHIU) (?D) (?E) (?E) (?F) (?F) (?E) (?E) (?F) (?F) (PIU) (PIU) (DLTU) (DLTU) (DLTG) (DLTG) (PHIU) (PHIU) (?G) (?G) (?G) (PIU) (PIU) (PIG) (PIG) (SGU) (DLTU) (DLTU) (SGU) (?H) (?H) (?H) (PIU) (PIG) (PIU) (PIG) (?H) (?H) (?H) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGG) (SGU) (SGG) (SGG) (SGU) Unable to determine electronic state: an orbital has unidentified symmetry. 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-0.00000 91 5 C 1S -0.11535 0.05907 -0.03545 -0.00514 -0.00597 92 2S 0.16092 0.05130 0.00433 -0.01231 0.00278 93 3S 0.01314 -0.17569 0.13407 0.03642 0.02540 94 4S -0.17156 -0.16459 0.08797 -0.13056 0.00047 95 5S 0.06399 0.10850 -0.10010 -0.00440 0.00086 96 6PX 0.27545 0.10079 -0.20854 -0.11215 0.17946 97 6PY -0.00584 0.15708 -0.11119 -0.06396 0.00583 98 6PZ 0.00495 -0.03668 0.02040 -0.01260 0.01651 99 7PX -0.25163 -0.18110 -0.05835 -0.18116 0.65882 100 7PY -0.11903 0.11010 -0.03447 0.02658 0.00122 101 7PZ -0.07334 0.01608 -0.12783 -0.22528 -0.02477 102 8PX 0.22883 -0.09754 1.16799 1.03015 2.72452 103 8PY 0.02634 -0.84506 -0.44277 0.42482 -0.00756 104 8PZ -0.02551 -0.11705 -0.09663 -0.03692 -0.01310 105 9D 0 -0.03935 0.09501 -0.00161 -0.13258 -0.03520 106 9D+1 -0.00030 0.00068 -0.00113 -0.00103 -0.00047 107 9D-1 -0.00172 0.00739 -0.00038 -0.00245 0.00020 108 9D+2 0.00080 -0.00031 0.00016 0.00078 -0.00042 109 9D-2 -0.00000 0.00000 0.00000 0.00000 -0.00000 110 10D 0 -0.12280 0.12289 0.01833 -0.12116 0.04479 111 10D+1 0.00012 -0.00022 0.00040 0.00035 0.00017 112 10D-1 -0.00149 -0.00293 -0.00055 -0.00113 -0.00136 113 10D+2 -0.00051 -0.00284 0.00284 0.00312 0.00031 114 10D-2 0.00000 -0.00000 -0.00000 -0.00000 0.00000 115 11F 0 -0.07902 0.01437 0.12916 -0.01597 -0.01659 116 11F+1 -0.00312 0.03524 0.25877 -0.60879 0.24565 117 11F-1 0.00387 -0.04232 0.00662 0.03518 -0.00362 118 11F+2 0.00041 -0.00014 -0.00039 -0.00125 -0.00027 119 11F-2 -0.00000 -0.00000 0.00000 0.00000 0.00000 120 11F+3 0.07862 0.09672 0.18763 -0.20141 -0.09814 121 11F-3 0.00105 0.00000 -0.00018 -0.00024 -0.00002 121 Eigenvalues -- -0.00000 1 1 C 1S 0.10045 2 2S -0.13377 3 3S 0.17979 4 4S -0.00520 5 5S -0.09424 6 6PX 0.23812 7 6PY -0.00689 8 6PZ 0.12740 9 7PX -0.47726 10 7PY -0.00030 11 7PZ -0.03397 12 8PX -0.08684 13 8PY 0.00960 14 8PZ -0.02589 15 9D 0 -0.07773 16 9D+1 -0.37900 17 9D-1 -0.00141 18 9D+2 0.00096 19 9D-2 0.00000 20 10D 0 -0.07449 21 10D+1 0.84278 22 10D-1 0.00002 23 10D+2 0.00250 24 10D-2 -0.00000 25 11F 0 -0.02206 26 11F+1 -0.17870 27 11F-1 0.00508 28 11F+2 0.00079 29 11F-2 -0.00000 30 11F+3 -0.19524 31 11F-3 -0.00000 32 2 C 1S 0.05697 33 2S -0.06776 34 3S 0.10459 35 4S 0.15762 36 5S -0.12148 37 6PX 0.23830 38 6PY -0.00139 39 6PZ -0.13973 40 7PX -0.47728 41 7PY -0.00118 42 7PZ 0.11566 43 8PX -0.08670 44 8PY 0.01545 45 8PZ 0.10674 46 9D 0 0.14593 47 9D+1 0.37888 48 9D-1 0.00227 49 9D+2 0.00011 50 9D-2 0.00000 51 10D 0 0.08947 52 10D+1 -0.84268 53 10D-1 -0.00123 54 10D+2 0.00100 55 10D-2 -0.00000 56 11F 0 -0.05371 57 11F+1 -0.17866 58 11F-1 0.00360 59 11F+2 -0.00107 60 11F-2 -0.00000 61 11F+3 -0.19513 62 11F-3 0.00015 63 3 H 1S 0.08593 64 2S -0.00770 65 3S -0.04337 66 4PX 0.10032 67 4PY -0.00465 68 4PZ 0.13627 69 5PX -0.27289 70 5PY 0.00017 71 5PZ 0.05999 72 6D 0 -0.07677 73 6D+1 -0.08928 74 6D-1 -0.00821 75 6D+2 0.00042 76 6D-2 -0.00000 77 4 H 1S 0.14645 78 2S -0.04042 79 3S -0.12045 80 4PX 0.10001 81 4PY -0.00678 82 4PZ 0.07081 83 5PX -0.27282 84 5PY -0.00519 85 5PZ 0.06010 86 6D 0 -0.03810 87 6D+1 0.08908 88 6D-1 0.00555 89 6D+2 0.00044 90 6D-2 -0.00000 91 5 C 1S 0.01494 92 2S -0.00820 93 3S -0.06196 94 4S -0.03409 95 5S 0.00835 96 6PX 0.80743 97 6PY -0.00462 98 6PZ -0.05320 99 7PX 0.32174 100 7PY -0.00518 101 7PZ 0.08197 102 8PX 0.37421 103 8PY -0.00671 104 8PZ 0.05337 105 9D 0 0.10134 106 9D+1 0.00033 107 9D-1 -0.00033 108 9D+2 0.00104 109 9D-2 0.00000 110 10D 0 -0.13148 111 10D+1 -0.00009 112 10D-1 0.00361 113 10D+2 -0.00125 114 10D-2 0.00000 115 11F 0 0.05162 116 11F+1 0.07495 117 11F-1 0.00670 118 11F+2 0.00076 119 11F-2 -0.00000 120 11F+3 0.26913 121 11F-3 0.00011 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.134230 -0.065700 0.410854 0.001757 0.673114 2 C -0.065700 5.134230 0.001757 0.410854 0.673114 3 H 0.410854 0.001757 0.334302 0.000002 -0.010169 4 H 0.001757 0.410854 0.000002 0.334302 -0.010169 5 C 0.673114 0.673114 -0.010169 -0.010169 4.892109 Mulliken charges: 1 1 C -0.154255 2 C -0.154255 3 H 0.263255 4 H 0.263255 5 C -0.217999 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.109000 2 C 0.109000 5 C -0.217999 APT charges: 1 1 C -0.299968 2 C -0.299968 3 H 0.253964 4 H 0.253964 5 C 0.092008 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.046004 2 C -0.046004 5 C 0.092008 Electronic spatial extent (au): = 143.2183 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.3985 YY= -21.4641 ZZ= -10.1782 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0516 YY= -5.1171 ZZ= 6.1687 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.0000 XXY= -0.0000 XXZ= -0.0000 XZZ= 0.0000 YZZ= -0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -19.0249 YYYY= -28.0908 ZZZZ= -104.7195 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -7.8569 XXZZ= -29.5278 YYZZ= -39.5069 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 4.834957041578D+01 E-N=-3.640907189031D+02 KE= 1.147362664175D+02 Symmetry AG KE= 6.993804665959D+01 Symmetry B1G KE= 4.510497860678D-33 Symmetry B2G KE=-8.829803924957D-22 Symmetry B3G KE= 2.409927636277D+00 Symmetry AU KE= 6.425057175619D-33 Symmetry B1U KE= 3.802776888302D+01 Symmetry B2U KE= 2.193912047737D+00 Symmetry B3U KE= 2.166611190921D+00 Exact polarizability: 17.903 0.000 23.764 0.000 -0.000 63.933 Approx polarizability: 20.123 -0.000 23.172 -0.000 -0.000 78.548 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 1035 NPrTT= 2998 LenC2= 1033 LenP2D= 2677. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -694.8394 -684.6009 -0.0009 -0.0007 0.0003 20.1197 Low frequencies --- 24.1951 328.7074 528.8059 ****** 2 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 3.6201684 21.0235730 0.4044490 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 ?A PIG ?A Frequencies -- -694.8394 -684.6007 328.7074 Red. masses -- 1.4069 1.2648 2.8428 Frc consts -- 0.4002 0.3493 0.1810 IR Inten -- 339.3332 0.0000 13.8196 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.11 0.00 -0.00 -0.11 -0.00 -0.13 0.00 0.00 2 6 -0.00 -0.11 -0.00 0.00 0.11 -0.00 -0.13 0.00 0.00 3 1 -0.00 0.69 -0.00 0.00 0.70 -0.00 -0.65 0.00 -0.00 4 1 -0.00 0.69 0.00 0.00 -0.70 -0.00 -0.65 0.00 -0.00 5 6 0.00 0.11 -0.00 -0.00 0.00 0.00 0.37 -0.00 -0.00 4 5 6 ?A PIG ?A Frequencies -- 528.8059 923.6560 933.7133 Red. masses -- 3.1585 1.2648 1.4801 Frc consts -- 0.5204 0.6358 0.7603 IR Inten -- 21.9174 0.0000 5.7726 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.14 0.00 -0.11 0.00 -0.00 -0.12 0.00 -0.00 2 6 -0.00 -0.14 -0.00 0.11 0.00 0.00 -0.12 0.00 -0.00 3 1 -0.00 -0.63 0.00 0.70 0.00 -0.00 0.69 -0.00 0.00 4 1 -0.00 -0.63 -0.00 -0.70 -0.00 0.00 0.69 -0.00 0.00 5 6 0.00 0.39 -0.00 -0.00 -0.00 0.00 0.12 -0.00 0.00 7 8 9 SGG SGU SGU Frequencies -- 1321.7922 1859.6380 3462.8011 Red. masses -- 5.4459 7.6882 1.1144 Frc consts -- 5.6059 15.6650 7.8734 IR Inten -- 0.0000 3.3403 168.6309 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.45 0.00 0.00 -0.29 0.00 -0.00 -0.07 2 6 0.00 0.00 -0.45 0.00 -0.00 -0.29 0.00 0.00 -0.07 3 1 0.00 0.00 0.55 -0.00 -0.00 -0.44 -0.00 0.00 0.70 4 1 -0.00 0.00 -0.55 -0.00 0.00 -0.44 -0.00 -0.00 0.70 5 6 0.00 -0.00 0.00 0.00 0.00 0.66 0.00 0.00 0.02 10 SGG Frequencies -- 3473.1748 Red. masses -- 1.1211 Frc consts -- 7.9683 IR Inten -- 0.0000 Atom AN X Y Z 1 6 -0.00 -0.00 -0.07 2 6 0.00 -0.00 0.07 3 1 0.00 0.00 0.70 4 1 -0.00 0.00 -0.70 5 6 -0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Molecular mass: 38.01565 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 175.25009 175.25009 X -0.00000 1.00000 -0.00000 Y 0.00000 0.00000 1.00000 Z 1.00000 0.00000 -0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Rotational temperature (Kelvin) 0.49423 Rotational constant (GHZ): 10.298090 2 imaginary frequencies ignored. Zero-point vibrational energy 76754.1 (Joules/Mol) 18.34468 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 472.94 760.83 1328.93 1343.41 1901.76 (Kelvin) 2675.60 4982.20 4997.12 Zero-point correction= 0.029234 (Hartree/Particle) Thermal correction to Energy= 0.032292 Thermal correction to Enthalpy= 0.033236 Thermal correction to Gibbs Free Energy= 0.008386 Sum of electronic and zero-point Energies= -115.260178 Sum of electronic and thermal Energies= -115.257121 Sum of electronic and thermal Enthalpies= -115.256176 Sum of electronic and thermal Free Energies= -115.281026 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 20.263 8.855 52.300 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.835 Rotational 0.592 1.987 13.333 Vibrational 18.782 3.887 2.133 Vibration 1 0.712 1.618 1.266 Vibration 2 0.884 1.186 0.590 Q Log10(Q) Ln(Q) Total Bot 0.138841D-03 -3.857483 -8.882184 Total V=0 0.388382D+10 9.589259 22.080086 Vib (Bot) 0.499624D-13 -13.301356 -30.627505 Vib (Bot) 1 0.568878D+00 -0.244981 -0.564090 Vib (Bot) 2 0.302770D+00 -0.518887 -1.194782 Vib (V=0) 0.139761D+01 0.145386 0.334765 Vib (V=0) 1 0.125738D+01 0.099466 0.229029 Vib (V=0) 2 0.108453D+01 0.035240 0.081142 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.921292D+07 6.964398 16.036118 Rotational 0.301631D+03 2.479475 5.709203 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000000 -0.000000000 0.000073833 2 6 0.000000000 0.000000000 -0.000073833 3 1 -0.000000000 -0.000000000 -0.000103346 4 1 0.000000000 0.000000000 0.000103346 5 6 -0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103346 RMS 0.000046378 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000103346 RMS 0.000048065 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.41651 R2 -0.00645 0.71042 R3 0.00016 -0.00226 0.41651 R4 -0.00226 0.16585 -0.00645 0.71042 A1 -0.00000 -0.00000 -0.00000 0.00000 -0.04830 A2 -0.00000 -0.00000 0.00000 0.00000 -0.00789 A3 -0.00000 -0.00000 -0.00000 -0.00000 0.03180 A4 -0.00000 0.00000 0.00000 -0.00000 0.00000 A5 0.00000 -0.00000 -0.00000 0.00000 -0.00000 A6 -0.00000 0.00000 0.00000 -0.00000 0.00000 A2 A3 A4 A5 A6 A2 -0.04830 A3 -0.03180 0.15948 A4 0.00000 -0.00000 0.09686 A5 0.00000 -0.00000 0.00484 0.09686 A6 0.00000 -0.00000 0.00166 -0.00166 0.06387 ITU= 0 Eigenvalues --- -0.05619 -0.05006 0.06367 0.09221 0.10170 Eigenvalues --- 0.16913 0.41621 0.41650 0.54471 0.87643 Eigenvalue 1 is -5.62D-02 should be greater than 0.000000 Eigenvector: A1 A2 A3 R4 R2 1 -0.70711 -0.70711 0.00000 0.00000 -0.00000 R3 R1 A4 A5 A6 1 0.00000 -0.00000 0.00000 0.00000 0.00000 Eigenvalue 2 is -5.01D-02 should be greater than 0.000000 Eigenvector: A2 A1 A3 R3 R4 1 -0.69136 0.69136 -0.20985 0.00000 0.00000 R1 R2 A6 A4 A5 1 0.00000 -0.00000 0.00000 0.00000 -0.00000 Angle between quadratic step and forces= 7.67 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012845 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 6.44D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00749 -0.00010 0.00000 -0.00025 -0.00025 2.00724 R2 2.38381 -0.00003 0.00000 -0.00004 -0.00004 2.38377 R3 2.00749 -0.00010 0.00000 -0.00025 -0.00025 2.00724 R4 2.38381 -0.00003 0.00000 -0.00004 -0.00004 2.38377 A1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.000285 0.001800 YES RMS Displacement 0.000128 0.001200 YES Predicted change in Energy=-2.677796D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.0623 -DE/DX = -0.0001 ! ! R2 R(1,5) 1.2615 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0623 -DE/DX = -0.0001 ! ! R4 R(2,5) 1.2615 -DE/DX = 0.0 ! ! A1 L(3,1,5,-1,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(4,2,5,-1,-1) 180.0 -DE/DX = 0.0 ! ! A3 L(1,5,2,-1,-1) 180.0 -DE/DX = 0.0 ! ! A4 L(3,1,5,-2,-2) 180.0 -DE/DX = 0.0 ! ! A5 L(4,2,5,-2,-2) 180.0 -DE/DX = 0.0 ! ! A6 L(1,5,2,-2,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Dipole is zero, so no output in dipole orientation. ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.000000D+00 0.000000D+00 0.000000D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.352002D+02 0.521612D+01 0.580372D+01 aniso 0.433966D+02 0.643071D+01 0.715513D+01 xx 0.179034D+02 0.265300D+01 0.295186D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.237645D+02 0.352154D+01 0.391824D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.639326D+02 0.947383D+01 0.105411D+02 ---------------------------------------------------------------------- 1\1\GINC-CX1-133-1-19\Freq\RwB97XD\def2TZVPP\C3H2\RZEPA\29-Nov-2017\0\ \#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2TZVPP Fre q\\Title Card Required\\0,1\C,0.,0.,1.2614581107\C,0.,0.,-1.2614581107 \H,0.,0.,2.3237767588\H,0.,0.,-2.3237767588\C,0.,0.,0.\\Version=ES64L- G16RevA.03\HF=-115.2894125\RMSD=3.359e-10\RMSF=4.638e-05\ZeroPoint=0.0 292341\Thermal=0.0322919\Dipole=0.,0.,0.\DipoleDeriv=0.0188849,0.,0.,0 .,-0.5212466,0.,0.,0.,-0.3975418,0.0188849,0.,0.,0.,-0.5212466,0.,0.,0 .,-0.3975418,0.0900264,0.,0.,0.,0.4018928,0.,0.,0.,0.2699718,0.0900264 ,0.,0.,0.,0.4018928,0.,0.,0.,0.2699718,-0.2178226,0.,0.,0.,0.2387076,0 .,0.,0.,0.2551401\Polar=17.9033505,0.,23.7644967,0.,0.,63.9326045\Quad rupole=-0.7818338,-3.8044599,4.5862937,0.,0.,0.\PG=D*H [O(C1),C*(H1C1. C1H1)]\NImag=2\\0.09157723,0.,-0.03699680,0.,0.,1.13981463,0.00588932, 0.,0.,0.09157723,0.,0.01020306,0.,0.,-0.03699680,0.,0.,-0.17051768,0., 0.,1.13981463,-0.04397277,0.,0.,0.00255428,0.,0.,0.02412455,0.,0.02869 088,0.,0.,0.00301676,0.,0.,-0.01193502,0.,0.,-0.42295152,0.,0.,0.00241 438,0.,0.,0.41650608,0.00255428,0.,0.,-0.04397277,0.,0.,-0.00123978,0. ,0.,0.02412455,0.,0.00301676,0.,0.,0.02869088,0.,0.,0.00196067,0.,0.,- 0.01193502,0.,0.,0.00241438,0.,0.,-0.42295152,0.,0.,-0.00015651,0.,0., 0.41650608,-0.05604807,0.,0.,-0.05604807,0.,0.,0.01853372,0.,0.,0.0185 3372,0.,0.,0.07502869,0.,-0.00491390,0.,0.,-0.00491390,0.,0.,-0.021733 29,0.,0.,-0.02173329,0.,0.,0.05329438,0.,0.,-0.54875981,0.,0.,-0.54875 981,0.,0.,0.00418757,0.,0.,0.00418757,0.,0.,1.08914448\\0.,0.,-0.00007 383,0.,0.,0.00007383,0.,0.,0.00010335,0.,0.,-0.00010335,0.,0.,0.\\\@ THE DEATH-KNELL OF THE ATOM SO THE ATOMS IN TURN, WE NOW CLEARLY DISCERN, FLY TO BITS WITH THE UTMOST FACILITY; THEY WEND ON THEIR WAY, AND, IN SPLITTING, DISPLAY AN ABSOLUTE LACK OF STABILITY. SIR WM. RAMSAY, 1905 Job cpu time: 0 days 0 hours 1 minutes 51.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 14.7 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 2 Normal termination of Gaussian 16 at Wed Nov 29 06:52:08 2017.