Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/rzepa/ax3-run/10028015/Gau-643716.inp" -scrdir="/home/rzepa/ax3-run/10028015/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 643717. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 10-Mar-2017 ****************************************** %nprocshared=64 Will use up to 64 processors via shared memory. %mem=500000MB %NoSave %Chk=chk.chk %rwf=/scratch2/pbs.156115.ax4-login/rwf ---------------------------------------------------------------------- # output=wfn b3lyp def2tzvpp empiricaldispersion=gd3bj integral=(acc2e =12,grid=ultrafine) ---------------------------------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=44,7=202,11=2,16=1,25=1,30=1,74=-5,75=-5,124=41/1,2,3; 4//1; 5/5=2,38=5,87=12/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,6=100,9=1/99; -------- AMPHEB03 -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B -4.27914 -0.01205 -0.00672 C -3.26083 0.10991 -1.29138 C -2.79498 1.35754 -1.73868 C -1.81361 1.48341 -2.71785 C -1.25107 0.34796 -3.29727 H -3.20986 2.25541 -1.29967 H -1.48923 2.46838 -3.03017 H -0.4885 0.43778 -4.05956 C -1.69589 -0.90421 -2.88224 C -2.67696 -1.01225 -1.899 H -2.99358 -1.99864 -1.58623 H -1.27432 -1.79884 -3.32246 C -3.2352 0.0372 1.26339 C -2.60954 -1.11943 1.75929 C -1.61834 -1.0721 2.73984 C -1.20493 0.14962 3.26047 C -1.80399 1.3142 2.78913 C -2.79351 1.2514 1.81329 H -3.24206 2.17269 1.46542 H -1.50093 2.27497 3.1872 H -0.43507 0.19296 4.01954 H -1.16399 -1.99028 3.08886 H -2.9082 -2.08275 1.36652 C -5.17219 -1.3776 -0.03373 C -5.66943 -1.9095 -1.23104 C -6.52484 -3.00527 -1.26132 C -6.92436 -3.61304 -0.07655 C -6.46409 -3.09894 1.13003 C -5.60851 -2.00259 1.14191 H -5.2799 -1.61567 2.09868 H -6.77681 -3.54907 2.06465 H -7.59068 -4.46603 -0.09305 H -6.88549 -3.38189 -2.21104 H -5.38984 -1.44689 -2.16964 C -5.36637 1.20464 0.0388 C -5.91772 1.65358 1.2461 C -6.92487 2.61101 1.29434 C -7.42645 3.15712 0.11836 C -6.91126 2.72265 -1.0974 C -5.90382 1.76442 -1.12744 H -5.53104 1.43675 -2.09022 H -7.29846 3.12754 -2.02478 H -8.21078 3.90263 0.14854 H -7.32277 2.92779 2.251 H -5.55649 1.23619 2.17819 B 3.72735 0.00136 -0.00691 C 4.74981 0.03233 -1.28763 C 5.30792 1.22874 -1.7637 C 6.33099 1.25016 -2.70964 C 6.8355 0.05614 -3.22395 H 4.94393 2.16913 -1.37014 H 6.74045 2.19584 -3.04208 H 7.62807 0.06555 -3.96006 C 6.28481 -1.1491 -2.78978 C 5.26444 -1.15071 -1.84178 H 4.86193 -2.10028 -1.51369 H 6.65182 -2.08569 -3.19036 C 4.77333 -0.08654 1.25351 C 5.28474 -1.3141 1.70586 C 6.29183 -1.39605 2.66461 C 6.83438 -0.23685 3.21628 C 6.34648 0.99765 2.79666 C 5.3393 1.06343 1.83106 H 4.9731 2.03535 1.52569 H 6.73993 1.90978 3.22783 H 7.60355 -0.2953 3.97451 H 6.64274 -2.36554 2.99662 H 4.87591 -2.23029 1.29981 C 2.69518 -1.26436 -0.0525 C 2.15104 -1.73279 -1.25847 C 1.15224 -2.70217 -1.29626 C 0.65515 -3.24064 -0.11519 C 1.17186 -2.79716 1.09707 C 2.16814 -1.82678 1.12049 H 2.5315 -1.48326 2.08083 H 0.78742 -3.19681 2.02602 H -0.13127 -3.9823 -0.1387 H 0.75154 -3.02632 -2.24718 H 2.50261 -1.31656 -2.19417 C 2.75685 1.31079 0.06526 C 2.24789 1.78503 1.28218 C 1.27687 2.78069 1.34473 C 0.77599 3.34387 0.17446 C 1.26361 2.89708 -1.04963 C 2.23239 1.90041 -1.0943 H 2.56933 1.55306 -2.06284 H 0.87217 3.30936 -1.9698 H 0.01045 4.10636 0.21633 H 0.89645 3.10323 2.30447 H 2.59495 1.34646 2.20934 N -0.30754 0.14241 -0.02686 H -0.78268 0.27011 -0.92342 H -0.9418 -0.36419 0.60509 H 0.55731 -0.38341 -0.15822 H -0.09182 1.05342 0.37946 N 7.6417 -0.01051 0.00838 H 7.30738 0.01019 -0.96582 H 7.54714 -0.95155 0.38657 H 8.60294 0.31007 0.07041 H 7.01482 0.57802 0.58681 Stoichiometry C48H48B2N2 Framework group C1[X(C48H48B2N2)] Deg. of freedom 294 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -4.279139 0.012046 0.006716 2 6 0 -3.260827 -0.109911 1.291384 3 6 0 -2.794981 -1.357543 1.738677 4 6 0 -1.813605 -1.483409 2.717847 5 6 0 -1.251065 -0.347964 3.297265 6 1 0 -3.209860 -2.255414 1.299672 7 1 0 -1.489233 -2.468378 3.030170 8 1 0 -0.488496 -0.437784 4.059555 9 6 0 -1.695890 0.904206 2.882236 10 6 0 -2.676959 1.012254 1.898996 11 1 0 -2.993581 1.998644 1.586225 12 1 0 -1.274323 1.798842 3.322459 13 6 0 -3.235197 -0.037202 -1.263386 14 6 0 -2.609538 1.119427 -1.759294 15 6 0 -1.618335 1.072098 -2.739843 16 6 0 -1.204925 -0.149623 -3.260468 17 6 0 -1.803993 -1.314196 -2.789133 18 6 0 -2.793509 -1.251398 -1.813288 19 1 0 -3.242057 -2.172688 -1.465419 20 1 0 -1.500931 -2.274975 -3.187196 21 1 0 -0.435065 -0.192959 -4.019545 22 1 0 -1.163993 1.990277 -3.088861 23 1 0 -2.908199 2.082748 -1.366518 24 6 0 -5.172191 1.377602 0.033732 25 6 0 -5.669433 1.909495 1.231037 26 6 0 -6.524839 3.005270 1.261321 27 6 0 -6.924362 3.613035 0.076553 28 6 0 -6.464093 3.098938 -1.130032 29 6 0 -5.608513 2.002594 -1.141911 30 1 0 -5.279898 1.615673 -2.098681 31 1 0 -6.776807 3.549066 -2.064646 32 1 0 -7.590677 4.466029 0.093053 33 1 0 -6.885486 3.381891 2.211040 34 1 0 -5.389838 1.446888 2.169637 35 6 0 -5.366374 -1.204637 -0.038795 36 6 0 -5.917723 -1.653580 -1.246100 37 6 0 -6.924870 -2.611013 -1.294343 38 6 0 -7.426446 -3.157123 -0.118358 39 6 0 -6.911260 -2.722653 1.097403 40 6 0 -5.903815 -1.764422 1.127439 41 1 0 -5.531038 -1.436748 2.090224 42 1 0 -7.298460 -3.127542 2.024783 43 1 0 -8.210777 -3.902626 -0.148535 44 1 0 -7.322771 -2.927792 -2.251004 45 1 0 -5.556494 -1.236192 -2.178186 46 5 0 3.727353 -0.001356 0.006907 47 6 0 4.749809 -0.032331 1.287628 48 6 0 5.307921 -1.228737 1.763703 49 6 0 6.330989 -1.250156 2.709638 50 6 0 6.835498 -0.056136 3.223945 51 1 0 4.943929 -2.169125 1.370135 52 1 0 6.740454 -2.195836 3.042079 53 1 0 7.628072 -0.065545 3.960056 54 6 0 6.284811 1.149101 2.789780 55 6 0 5.264438 1.150706 1.841784 56 1 0 4.861934 2.100280 1.513686 57 1 0 6.651817 2.085687 3.190360 58 6 0 4.773325 0.086542 -1.253509 59 6 0 5.284741 1.314103 -1.705860 60 6 0 6.291828 1.396049 -2.664606 61 6 0 6.834379 0.236853 -3.216280 62 6 0 6.346480 -0.997646 -2.796660 63 6 0 5.339302 -1.063427 -1.831062 64 1 0 4.973095 -2.035351 -1.525694 65 1 0 6.739933 -1.909781 -3.227825 66 1 0 7.603554 0.295302 -3.974508 67 1 0 6.642735 2.365537 -2.996621 68 1 0 4.875906 2.230287 -1.299811 69 6 0 2.695184 1.264364 0.052499 70 6 0 2.151041 1.732790 1.258473 71 6 0 1.152241 2.702172 1.296259 72 6 0 0.655146 3.240640 0.115187 73 6 0 1.171864 2.797164 -1.097072 74 6 0 2.168143 1.826784 -1.120489 75 1 0 2.531495 1.483263 -2.080829 76 1 0 0.787420 3.196810 -2.026020 77 1 0 -0.131274 3.982302 0.138703 78 1 0 0.751542 3.026324 2.247177 79 1 0 2.502608 1.316564 2.194171 80 6 0 2.756849 -1.310791 -0.065259 81 6 0 2.247886 -1.785033 -1.282177 82 6 0 1.276874 -2.780693 -1.344730 83 6 0 0.775988 -3.343868 -0.174456 84 6 0 1.263609 -2.897075 1.049633 85 6 0 2.232387 -1.900407 1.094295 86 1 0 2.569328 -1.553057 2.062836 87 1 0 0.872168 -3.309355 1.969801 88 1 0 0.010445 -4.106358 -0.216332 89 1 0 0.896445 -3.103225 -2.304472 90 1 0 2.594950 -1.346459 -2.209338 91 7 0 -0.307538 -0.142412 0.026856 92 1 0 -0.782682 -0.270106 0.923418 93 1 0 -0.941798 0.364186 -0.605089 94 1 0 0.557308 0.383414 0.158222 95 1 0 -0.091821 -1.053418 -0.379460 96 7 0 7.641700 0.010513 -0.008375 97 1 0 7.307376 -0.010188 0.965821 98 1 0 7.547142 0.951546 -0.386571 99 1 0 8.602936 -0.310070 -0.070410 100 1 0 7.014816 -0.578020 -0.586808 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1156569 0.0309236 0.0307509 Standard basis: def2TZVPP (5D, 7F) There are 2592 symmetry adapted cartesian basis functions of A symmetry. There are 2284 symmetry adapted basis functions of A symmetry. 2284 basis functions, 3468 primitive gaussians, 2592 cartesian basis functions 180 alpha electrons 180 beta electrons nuclear repulsion energy 6644.3537232533 Hartrees. NAtoms= 100 NActive= 100 NUniq= 100 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 6644.0612067446 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 370230 NPrTT= 1015888 LenC2= 258340 LenP2D= 480058. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 2284 RedAO= T EigKep= 3.99D-06 NBF= 2284 NBsUse= 2284 1.00D-06 EigRej= -1.00D+00 NBFU= 2284 ExpMin= 6.06D-02 ExpMax= 1.97D+04 ExpMxC= 6.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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= 2001 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. SCF Done: E(RB3LYP) = -2018.24370255 A.U. after 16 cycles NFock= 16 Conv=0.95D-08 -V/T= 2.0053 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.48738 -14.40104 -10.21108 -10.20972 -10.20858 Alpha occ. eigenvalues -- -10.20748 -10.20675 -10.20638 -10.19951 -10.19770 Alpha occ. eigenvalues -- -10.19450 -10.19442 -10.18338 -10.17894 -10.17843 Alpha occ. eigenvalues -- -10.17739 -10.17680 -10.17672 -10.17655 -10.17458 Alpha occ. eigenvalues -- -10.17170 -10.17150 -10.17123 -10.17074 -10.15901 Alpha occ. eigenvalues -- -10.15808 -10.15786 -10.15730 -10.15668 -10.15663 Alpha occ. eigenvalues -- -10.15619 -10.15611 -10.14514 -10.14322 -10.14314 Alpha occ. eigenvalues -- -10.14281 -10.12849 -10.12681 -10.12405 -10.12373 Alpha occ. eigenvalues -- -10.12351 -10.12322 -10.12318 -10.12269 -10.11549 Alpha occ. eigenvalues -- -10.11536 -10.11493 -10.11489 -10.10101 -10.10049 Alpha occ. eigenvalues -- -6.68638 -6.63116 -1.05440 -0.97266 -0.88750 Alpha occ. eigenvalues -- -0.88380 -0.85826 -0.85526 -0.83455 -0.83204 Alpha occ. eigenvalues -- -0.80136 -0.79832 -0.78297 -0.77860 -0.77400 Alpha occ. eigenvalues -- -0.76681 -0.74909 -0.74796 -0.74679 -0.73933 Alpha occ. eigenvalues -- -0.72986 -0.72529 -0.72312 -0.71493 -0.69294 Alpha occ. eigenvalues -- -0.69237 -0.69141 -0.68395 -0.64612 -0.63885 Alpha occ. eigenvalues -- -0.63506 -0.63428 -0.62785 -0.62362 -0.62181 Alpha occ. eigenvalues -- -0.60620 -0.60552 -0.59881 -0.59326 -0.58638 Alpha occ. eigenvalues -- -0.58217 -0.57683 -0.57061 -0.56127 -0.55650 Alpha occ. eigenvalues -- -0.55597 -0.55311 -0.55117 -0.54985 -0.54480 Alpha occ. eigenvalues -- -0.54178 -0.53943 -0.52642 -0.51635 -0.50628 Alpha occ. eigenvalues -- -0.49365 -0.49168 -0.47954 -0.47660 -0.47362 Alpha occ. eigenvalues -- -0.47259 -0.46756 -0.46429 -0.45671 -0.45140 Alpha occ. eigenvalues -- -0.45022 -0.44983 -0.44803 -0.44219 -0.44178 Alpha occ. eigenvalues -- -0.42837 -0.42716 -0.42267 -0.42251 -0.42106 Alpha occ. eigenvalues -- -0.41988 -0.41598 -0.41401 -0.40597 -0.40247 Alpha occ. eigenvalues -- -0.39972 -0.39772 -0.39734 -0.39707 -0.39453 Alpha occ. eigenvalues -- -0.39071 -0.38830 -0.37884 -0.37272 -0.37112 Alpha occ. eigenvalues -- -0.37059 -0.36735 -0.36612 -0.36483 -0.36310 Alpha occ. eigenvalues -- -0.36281 -0.35111 -0.34624 -0.34226 -0.33934 Alpha occ. eigenvalues -- -0.33851 -0.32484 -0.32035 -0.31989 -0.31792 Alpha occ. eigenvalues -- -0.31246 -0.31025 -0.30336 -0.29837 -0.29239 Alpha occ. eigenvalues -- -0.29126 -0.29052 -0.28841 -0.28555 -0.26949 Alpha occ. eigenvalues -- -0.26838 -0.26158 -0.26042 -0.25652 -0.24967 Alpha occ. eigenvalues -- -0.24607 -0.23687 -0.23598 -0.23537 -0.23319 Alpha occ. eigenvalues -- -0.21251 -0.20388 -0.20151 -0.19874 -0.18013 Alpha virt. eigenvalues -- -0.06483 -0.05842 -0.05161 -0.03833 -0.03032 Alpha virt. eigenvalues -- -0.03005 -0.02459 -0.01006 -0.00596 -0.00455 Alpha virt. eigenvalues -- 0.00776 0.01148 0.01601 0.02270 0.02456 Alpha virt. eigenvalues -- 0.02547 0.02667 0.02879 0.03360 0.03888 Alpha virt. eigenvalues -- 0.04073 0.04392 0.04953 0.05091 0.05541 Alpha virt. eigenvalues -- 0.05582 0.05929 0.06493 0.06607 0.06941 Alpha virt. eigenvalues -- 0.07016 0.07686 0.07820 0.08363 0.08618 Alpha virt. eigenvalues -- 0.08702 0.08867 0.09170 0.09481 0.09548 Alpha virt. eigenvalues -- 0.10006 0.10149 0.10748 0.11267 0.11445 Alpha virt. eigenvalues -- 0.11611 0.11786 0.11813 0.12134 0.12264 Alpha virt. eigenvalues -- 0.12432 0.12927 0.13064 0.13213 0.13353 Alpha virt. eigenvalues -- 0.13489 0.13538 0.13850 0.14004 0.14148 Alpha virt. eigenvalues -- 0.14626 0.14734 0.14800 0.15200 0.15224 Alpha virt. eigenvalues -- 0.15544 0.15716 0.16125 0.16323 0.16708 Alpha virt. eigenvalues -- 0.16881 0.17120 0.17366 0.17600 0.17670 Alpha virt. eigenvalues -- 0.17826 0.18004 0.18145 0.18399 0.18490 Alpha virt. eigenvalues -- 0.18801 0.19023 0.19158 0.19303 0.19394 Alpha virt. eigenvalues -- 0.19434 0.19625 0.19884 0.20289 0.20528 Alpha virt. eigenvalues -- 0.20703 0.21114 0.21317 0.21385 0.21756 Alpha virt. eigenvalues -- 0.21838 0.22388 0.22617 0.22773 0.23039 Alpha virt. eigenvalues -- 0.23351 0.23364 0.23618 0.23713 0.24036 Alpha virt. eigenvalues -- 0.24199 0.24310 0.24419 0.24438 0.24720 Alpha virt. eigenvalues -- 0.25230 0.25298 0.25374 0.25652 0.25809 Alpha virt. eigenvalues -- 0.26021 0.26338 0.26370 0.26575 0.26687 Alpha virt. eigenvalues -- 0.27024 0.27152 0.27337 0.27439 0.27746 Alpha virt. eigenvalues -- 0.27936 0.28070 0.28305 0.28446 0.28627 Alpha virt. eigenvalues -- 0.28827 0.29153 0.29252 0.29399 0.29500 Alpha virt. eigenvalues -- 0.29719 0.29979 0.30173 0.30352 0.30650 Alpha virt. eigenvalues -- 0.30957 0.31170 0.31263 0.31488 0.31589 Alpha virt. eigenvalues -- 0.31759 0.31978 0.32072 0.32416 0.32432 Alpha virt. eigenvalues -- 0.32721 0.32874 0.32967 0.33310 0.33693 Alpha virt. eigenvalues -- 0.33920 0.34254 0.34529 0.34585 0.34624 Alpha virt. eigenvalues -- 0.34798 0.34931 0.35189 0.35416 0.35772 Alpha virt. eigenvalues -- 0.35931 0.36091 0.36313 0.36552 0.36774 Alpha virt. eigenvalues -- 0.36843 0.37079 0.37238 0.37419 0.37566 Alpha virt. eigenvalues -- 0.37614 0.37987 0.38287 0.38500 0.38602 Alpha virt. eigenvalues -- 0.38776 0.39022 0.39146 0.39253 0.39287 Alpha virt. eigenvalues -- 0.39386 0.39533 0.39679 0.39762 0.39939 Alpha virt. eigenvalues -- 0.40238 0.40377 0.40398 0.40662 0.40814 Alpha virt. eigenvalues -- 0.40947 0.41183 0.41309 0.41533 0.41568 Alpha virt. eigenvalues -- 0.41606 0.41756 0.42046 0.42266 0.42427 Alpha virt. eigenvalues -- 0.42550 0.42708 0.42802 0.42873 0.43162 Alpha virt. eigenvalues -- 0.43171 0.43523 0.43913 0.44130 0.44199 Alpha virt. eigenvalues -- 0.44354 0.44499 0.44553 0.44741 0.45116 Alpha virt. eigenvalues -- 0.45395 0.45466 0.45600 0.45735 0.45979 Alpha virt. eigenvalues -- 0.46039 0.46331 0.46463 0.46525 0.46566 Alpha virt. eigenvalues -- 0.46811 0.46951 0.47101 0.47197 0.47314 Alpha virt. eigenvalues -- 0.47408 0.47685 0.48125 0.48225 0.48364 Alpha virt. eigenvalues -- 0.48629 0.48851 0.48947 0.49158 0.49236 Alpha virt. eigenvalues -- 0.49312 0.49503 0.49632 0.49779 0.50073 Alpha virt. eigenvalues -- 0.50187 0.50479 0.50807 0.50938 0.51163 Alpha virt. eigenvalues -- 0.51345 0.51587 0.51745 0.51943 0.52179 Alpha virt. eigenvalues -- 0.52476 0.52600 0.52778 0.52927 0.52951 Alpha virt. eigenvalues -- 0.53205 0.53391 0.53563 0.53773 0.53931 Alpha virt. eigenvalues -- 0.54159 0.54306 0.54451 0.54623 0.54799 Alpha virt. eigenvalues -- 0.55205 0.55300 0.55481 0.55724 0.56079 Alpha virt. eigenvalues -- 0.56360 0.56554 0.57070 0.57193 0.57385 Alpha virt. eigenvalues -- 0.57766 0.57994 0.58289 0.58469 0.58706 Alpha virt. eigenvalues -- 0.58989 0.59042 0.59210 0.59722 0.59908 Alpha virt. eigenvalues -- 0.60067 0.60209 0.60371 0.60724 0.61260 Alpha virt. eigenvalues -- 0.61609 0.62287 0.62387 0.63004 0.63218 Alpha virt. eigenvalues -- 0.63447 0.63553 0.63823 0.64334 0.64398 Alpha virt. eigenvalues -- 0.64591 0.64623 0.64782 0.64913 0.65393 Alpha virt. eigenvalues -- 0.65737 0.65782 0.66104 0.66217 0.66589 Alpha virt. eigenvalues -- 0.66853 0.67082 0.67526 0.67631 0.67866 Alpha virt. eigenvalues -- 0.67947 0.68016 0.68358 0.68549 0.68557 Alpha virt. eigenvalues -- 0.68674 0.68861 0.69240 0.69457 0.69577 Alpha virt. eigenvalues -- 0.69673 0.69932 0.70131 0.70338 0.70557 Alpha virt. eigenvalues -- 0.70713 0.70805 0.71239 0.71397 0.71551 Alpha virt. eigenvalues -- 0.71675 0.71854 0.72128 0.72276 0.72644 Alpha virt. eigenvalues -- 0.72931 0.73124 0.73259 0.73335 0.73462 Alpha virt. eigenvalues -- 0.73708 0.73960 0.74185 0.74443 0.74485 Alpha virt. eigenvalues -- 0.74657 0.74796 0.74936 0.75017 0.75497 Alpha virt. eigenvalues -- 0.75768 0.75917 0.76072 0.76234 0.76429 Alpha virt. eigenvalues -- 0.76665 0.77103 0.77184 0.77287 0.77750 Alpha virt. eigenvalues -- 0.77810 0.78071 0.78106 0.78518 0.78945 Alpha virt. eigenvalues -- 0.79216 0.79389 0.79603 0.79889 0.80076 Alpha virt. eigenvalues -- 0.80193 0.80329 0.80510 0.80891 0.81006 Alpha virt. eigenvalues -- 0.81191 0.81320 0.81649 0.81888 0.82309 Alpha virt. eigenvalues -- 0.82508 0.83011 0.83127 0.83211 0.83341 Alpha virt. eigenvalues -- 0.84084 0.84133 0.84502 0.84672 0.84845 Alpha virt. eigenvalues -- 0.85171 0.85356 0.85758 0.85811 0.86025 Alpha virt. eigenvalues -- 0.86165 0.86756 0.86934 0.87166 0.87403 Alpha virt. eigenvalues -- 0.87635 0.87950 0.88152 0.88350 0.88721 Alpha virt. eigenvalues -- 0.89027 0.89231 0.89467 0.89608 0.89844 Alpha virt. eigenvalues -- 0.90413 0.90582 0.90916 0.91091 0.91347 Alpha virt. eigenvalues -- 0.91761 0.91934 0.92213 0.92416 0.92517 Alpha virt. eigenvalues -- 0.93031 0.93310 0.93615 0.93662 0.93755 Alpha virt. eigenvalues -- 0.94333 0.94639 0.95003 0.95265 0.95405 Alpha virt. eigenvalues -- 0.95825 0.95949 0.96263 0.97004 0.97087 Alpha virt. eigenvalues -- 0.97464 0.97722 0.97937 0.98419 0.98820 Alpha virt. eigenvalues -- 0.98858 0.98970 0.99297 0.99724 0.99958 Alpha virt. eigenvalues -- 1.00249 1.00401 1.00454 1.00743 1.00997 Alpha virt. eigenvalues -- 1.01098 1.01582 1.01801 1.01969 1.02144 Alpha virt. eigenvalues -- 1.02338 1.02764 1.02935 1.03057 1.03323 Alpha virt. eigenvalues -- 1.03386 1.03744 1.03825 1.04287 1.04381 Alpha virt. eigenvalues -- 1.04546 1.04738 1.05025 1.05155 1.05563 Alpha virt. eigenvalues -- 1.05777 1.06103 1.06269 1.06420 1.06705 Alpha virt. eigenvalues -- 1.06907 1.07583 1.07768 1.08102 1.08263 Alpha virt. eigenvalues -- 1.08506 1.08701 1.08790 1.09018 1.09239 Alpha virt. eigenvalues -- 1.09466 1.09904 1.10137 1.10254 1.10399 Alpha virt. eigenvalues -- 1.10655 1.10916 1.10960 1.11383 1.11771 Alpha virt. eigenvalues -- 1.11842 1.12142 1.12167 1.12319 1.12441 Alpha virt. eigenvalues -- 1.12548 1.12923 1.13076 1.13373 1.13808 Alpha virt. eigenvalues -- 1.14104 1.14218 1.14451 1.14520 1.14776 Alpha virt. eigenvalues -- 1.14929 1.15108 1.15374 1.15529 1.15792 Alpha virt. eigenvalues -- 1.15912 1.16346 1.16461 1.16593 1.16785 Alpha virt. eigenvalues -- 1.16963 1.17236 1.17346 1.17499 1.17861 Alpha virt. eigenvalues -- 1.18095 1.18259 1.18321 1.18485 1.18640 Alpha virt. eigenvalues -- 1.19093 1.19346 1.19562 1.19760 1.20146 Alpha virt. eigenvalues -- 1.20356 1.20534 1.20925 1.20989 1.21263 Alpha virt. eigenvalues -- 1.21592 1.21669 1.21965 1.22043 1.22104 Alpha virt. eigenvalues -- 1.22414 1.22771 1.23246 1.23370 1.23586 Alpha virt. eigenvalues -- 1.23724 1.24003 1.24186 1.24762 1.25075 Alpha virt. eigenvalues -- 1.25472 1.25526 1.25996 1.26146 1.26312 Alpha virt. eigenvalues -- 1.26404 1.26714 1.27195 1.27483 1.27794 Alpha virt. eigenvalues -- 1.27953 1.28182 1.28395 1.28453 1.28705 Alpha virt. eigenvalues -- 1.29105 1.29416 1.29511 1.29828 1.30256 Alpha virt. eigenvalues -- 1.30392 1.30600 1.30904 1.31045 1.31174 Alpha virt. eigenvalues -- 1.31316 1.31634 1.32055 1.32249 1.32464 Alpha virt. eigenvalues -- 1.32642 1.32715 1.33022 1.33076 1.33323 Alpha virt. eigenvalues -- 1.33471 1.33732 1.34039 1.34113 1.34196 Alpha virt. eigenvalues -- 1.34480 1.34615 1.34901 1.35387 1.35569 Alpha virt. eigenvalues -- 1.35672 1.35865 1.36092 1.36287 1.36600 Alpha virt. eigenvalues -- 1.36840 1.36978 1.37128 1.37555 1.37860 Alpha virt. eigenvalues -- 1.38030 1.38226 1.38370 1.38498 1.38752 Alpha virt. eigenvalues -- 1.38861 1.39137 1.39448 1.39542 1.39567 Alpha virt. eigenvalues -- 1.39769 1.40273 1.40494 1.40920 1.41223 Alpha virt. eigenvalues -- 1.41581 1.41702 1.41768 1.41998 1.42221 Alpha virt. eigenvalues -- 1.42367 1.42616 1.42897 1.43239 1.43362 Alpha virt. eigenvalues -- 1.43460 1.43652 1.43744 1.43978 1.44174 Alpha virt. eigenvalues -- 1.44843 1.44882 1.45093 1.45310 1.45659 Alpha virt. eigenvalues -- 1.45741 1.45946 1.46316 1.46711 1.46934 Alpha virt. eigenvalues -- 1.47112 1.47216 1.47488 1.48021 1.48190 Alpha virt. eigenvalues -- 1.48279 1.48570 1.48750 1.49027 1.49093 Alpha virt. eigenvalues -- 1.49288 1.49491 1.49764 1.49885 1.50155 Alpha virt. eigenvalues -- 1.50530 1.50832 1.51436 1.51607 1.51792 Alpha virt. eigenvalues -- 1.51860 1.52153 1.52538 1.52798 1.53116 Alpha virt. eigenvalues -- 1.53386 1.53682 1.53852 1.53932 1.54180 Alpha virt. eigenvalues -- 1.54638 1.54722 1.55106 1.55314 1.55699 Alpha virt. eigenvalues -- 1.55973 1.56265 1.56762 1.57120 1.57456 Alpha virt. eigenvalues -- 1.57542 1.57711 1.57788 1.58155 1.58305 Alpha virt. eigenvalues -- 1.58535 1.58829 1.59211 1.59475 1.60047 Alpha virt. eigenvalues -- 1.60250 1.60491 1.60704 1.60993 1.61062 Alpha virt. eigenvalues -- 1.61090 1.61679 1.62108 1.62314 1.62595 Alpha virt. eigenvalues -- 1.62750 1.63115 1.63576 1.63790 1.63997 Alpha virt. eigenvalues -- 1.64331 1.64795 1.64851 1.64986 1.65611 Alpha virt. eigenvalues -- 1.65843 1.65953 1.66333 1.66771 1.67143 Alpha virt. eigenvalues -- 1.67381 1.67531 1.67929 1.68221 1.68526 Alpha virt. eigenvalues -- 1.68758 1.68845 1.69337 1.69537 1.69608 Alpha virt. eigenvalues -- 1.69885 1.70108 1.70488 1.70685 1.70835 Alpha virt. eigenvalues -- 1.71091 1.71493 1.71777 1.71979 1.72278 Alpha virt. eigenvalues -- 1.72494 1.72749 1.73018 1.73524 1.73815 Alpha virt. eigenvalues -- 1.73985 1.74257 1.74477 1.74830 1.74961 Alpha virt. eigenvalues -- 1.75130 1.75677 1.75845 1.76298 1.76377 Alpha virt. eigenvalues -- 1.76711 1.77163 1.77402 1.77555 1.77622 Alpha virt. eigenvalues -- 1.77877 1.78387 1.78668 1.78767 1.79220 Alpha virt. eigenvalues -- 1.79419 1.79779 1.80073 1.80207 1.80591 Alpha virt. eigenvalues -- 1.80891 1.81172 1.81618 1.81789 1.82199 Alpha virt. eigenvalues -- 1.82553 1.82874 1.83370 1.83554 1.83655 Alpha virt. eigenvalues -- 1.83932 1.84333 1.84562 1.84635 1.84793 Alpha virt. eigenvalues -- 1.85342 1.85531 1.85885 1.86080 1.86401 Alpha virt. eigenvalues -- 1.86595 1.86665 1.87004 1.87621 1.88653 Alpha virt. eigenvalues -- 1.89075 1.89185 1.89732 1.90125 1.90226 Alpha virt. eigenvalues -- 1.90580 1.91234 1.91495 1.91705 1.91910 Alpha virt. eigenvalues -- 1.92259 1.92903 1.93174 1.93522 1.93876 Alpha virt. eigenvalues -- 1.93934 1.94369 1.94766 1.95227 1.95812 Alpha virt. eigenvalues -- 1.96784 1.97232 1.97564 1.97608 1.97882 Alpha virt. eigenvalues -- 1.98417 1.98517 1.98951 1.99193 1.99895 Alpha virt. eigenvalues -- 2.00317 2.01000 2.01387 2.01689 2.01712 Alpha virt. eigenvalues -- 2.02328 2.02870 2.03239 2.03269 2.03548 Alpha virt. eigenvalues -- 2.04021 2.04491 2.04565 2.05133 2.05517 Alpha virt. eigenvalues -- 2.05679 2.05828 2.06612 2.07203 2.07326 Alpha virt. eigenvalues -- 2.07399 2.08089 2.08190 2.08762 2.09000 Alpha virt. eigenvalues -- 2.09091 2.09305 2.10227 2.10655 2.10855 Alpha virt. eigenvalues -- 2.11046 2.11558 2.11901 2.12218 2.12703 Alpha virt. eigenvalues -- 2.12869 2.13073 2.13632 2.14180 2.14521 Alpha virt. eigenvalues -- 2.14718 2.14977 2.15446 2.16202 2.16652 Alpha virt. eigenvalues -- 2.17404 2.17510 2.17848 2.18146 2.18263 Alpha virt. eigenvalues -- 2.18743 2.19228 2.19427 2.20062 2.20876 Alpha virt. eigenvalues -- 2.21543 2.21941 2.22641 2.23062 2.23679 Alpha virt. eigenvalues -- 2.24049 2.24375 2.24643 2.25196 2.25355 Alpha virt. eigenvalues -- 2.25569 2.25894 2.26308 2.26725 2.26928 Alpha virt. eigenvalues -- 2.27193 2.27377 2.27871 2.28282 2.28937 Alpha virt. eigenvalues -- 2.29524 2.29736 2.30250 2.31322 2.31838 Alpha virt. eigenvalues -- 2.32176 2.32510 2.32793 2.33450 2.33762 Alpha virt. eigenvalues -- 2.33826 2.33944 2.34426 2.35071 2.35757 Alpha virt. eigenvalues -- 2.36043 2.36417 2.37312 2.37563 2.37742 Alpha virt. eigenvalues -- 2.38219 2.38387 2.38914 2.39220 2.39821 Alpha virt. eigenvalues -- 2.40199 2.40962 2.41308 2.41480 2.41939 Alpha virt. eigenvalues -- 2.41997 2.42284 2.42567 2.43199 2.43426 Alpha virt. eigenvalues -- 2.43499 2.43749 2.44174 2.44515 2.44803 Alpha virt. eigenvalues -- 2.45651 2.45906 2.46509 2.46629 2.47240 Alpha virt. eigenvalues -- 2.47333 2.47506 2.47755 2.48176 2.49817 Alpha virt. eigenvalues -- 2.50022 2.50134 2.50883 2.51156 2.51527 Alpha virt. eigenvalues -- 2.51970 2.52223 2.52638 2.52963 2.53168 Alpha virt. eigenvalues -- 2.53467 2.53789 2.54620 2.55114 2.55403 Alpha virt. eigenvalues -- 2.56000 2.56687 2.57924 2.58213 2.58465 Alpha virt. eigenvalues -- 2.59042 2.59263 2.59527 2.59641 2.60473 Alpha virt. eigenvalues -- 2.60539 2.60880 2.61779 2.62561 2.63455 Alpha virt. eigenvalues -- 2.63830 2.64137 2.64920 2.65085 2.65165 Alpha virt. eigenvalues -- 2.65579 2.66079 2.66709 2.66947 2.67431 Alpha virt. eigenvalues -- 2.67842 2.68732 2.69128 2.69794 2.69935 Alpha virt. eigenvalues -- 2.70716 2.71061 2.71692 2.71888 2.72447 Alpha virt. eigenvalues -- 2.72573 2.72850 2.72981 2.73424 2.73844 Alpha virt. eigenvalues -- 2.73962 2.74267 2.74457 2.74720 2.75170 Alpha virt. eigenvalues -- 2.75248 2.75452 2.75654 2.75669 2.76150 Alpha virt. eigenvalues -- 2.76166 2.76708 2.76811 2.77275 2.77499 Alpha virt. eigenvalues -- 2.77719 2.77825 2.78027 2.78296 2.78485 Alpha virt. eigenvalues -- 2.78935 2.79207 2.79399 2.79883 2.80095 Alpha virt. eigenvalues -- 2.80111 2.80285 2.80388 2.80714 2.80993 Alpha virt. eigenvalues -- 2.81386 2.81614 2.81876 2.81954 2.82082 Alpha virt. eigenvalues -- 2.82307 2.82832 2.82974 2.83375 2.83451 Alpha virt. eigenvalues -- 2.83744 2.84264 2.84485 2.84527 2.84812 Alpha virt. eigenvalues -- 2.85014 2.85157 2.85362 2.85720 2.85818 Alpha virt. eigenvalues -- 2.86112 2.86707 2.87003 2.87237 2.87318 Alpha virt. eigenvalues -- 2.87520 2.88078 2.88570 2.88754 2.88932 Alpha virt. eigenvalues -- 2.89154 2.89623 2.89779 2.90256 2.90480 Alpha virt. eigenvalues -- 2.90924 2.91121 2.91399 2.91536 2.91763 Alpha virt. eigenvalues -- 2.92089 2.92531 2.93053 2.93357 2.93690 Alpha virt. eigenvalues -- 2.93949 2.94127 2.94656 2.94902 2.95016 Alpha virt. eigenvalues -- 2.95229 2.95487 2.95849 2.96058 2.96769 Alpha virt. eigenvalues -- 2.96905 2.97367 2.97427 2.97555 2.98128 Alpha virt. eigenvalues -- 2.98327 2.98399 2.98793 2.98855 2.99177 Alpha virt. eigenvalues -- 2.99431 2.99758 3.00061 3.00228 3.00428 Alpha virt. eigenvalues -- 3.00592 3.00773 3.01083 3.01246 3.01455 Alpha virt. eigenvalues -- 3.01942 3.02359 3.02550 3.02747 3.03111 Alpha virt. eigenvalues -- 3.03279 3.03455 3.03780 3.03841 3.04112 Alpha virt. eigenvalues -- 3.04384 3.04418 3.04567 3.04826 3.05165 Alpha virt. eigenvalues -- 3.05252 3.05492 3.05691 3.05823 3.06081 Alpha virt. eigenvalues -- 3.06358 3.06807 3.06852 3.07192 3.07411 Alpha virt. eigenvalues -- 3.07484 3.07648 3.07669 3.07956 3.08247 Alpha virt. eigenvalues -- 3.08529 3.08563 3.08855 3.09045 3.09218 Alpha virt. eigenvalues -- 3.09534 3.10042 3.10135 3.10276 3.10470 Alpha virt. eigenvalues -- 3.10544 3.10704 3.10834 3.11135 3.11408 Alpha virt. eigenvalues -- 3.11617 3.11939 3.12023 3.12354 3.12599 Alpha virt. eigenvalues -- 3.12808 3.13082 3.13271 3.13394 3.13450 Alpha virt. eigenvalues -- 3.13783 3.14062 3.14281 3.14497 3.14538 Alpha virt. eigenvalues -- 3.14604 3.14731 3.15154 3.15224 3.15379 Alpha virt. eigenvalues -- 3.15450 3.15889 3.15980 3.16236 3.16493 Alpha virt. eigenvalues -- 3.16706 3.16784 3.17077 3.17206 3.17614 Alpha virt. eigenvalues -- 3.17666 3.18108 3.18323 3.18586 3.19048 Alpha virt. eigenvalues -- 3.19222 3.19436 3.19502 3.19804 3.19993 Alpha virt. eigenvalues -- 3.20132 3.20309 3.20409 3.20665 3.20726 Alpha virt. eigenvalues -- 3.20989 3.21137 3.21231 3.21558 3.21609 Alpha virt. eigenvalues -- 3.21812 3.22083 3.22262 3.22415 3.22620 Alpha virt. eigenvalues -- 3.22780 3.22987 3.23335 3.23510 3.23740 Alpha virt. eigenvalues -- 3.23840 3.23970 3.24339 3.24407 3.24759 Alpha virt. eigenvalues -- 3.24913 3.25271 3.25645 3.25731 3.25893 Alpha virt. eigenvalues -- 3.26254 3.26498 3.26546 3.26719 3.26947 Alpha virt. eigenvalues -- 3.27077 3.27275 3.27471 3.27800 3.27830 Alpha virt. eigenvalues -- 3.28030 3.28172 3.28188 3.28387 3.28637 Alpha virt. eigenvalues -- 3.28759 3.29044 3.29228 3.29448 3.29607 Alpha virt. eigenvalues -- 3.29951 3.30044 3.30344 3.30457 3.30780 Alpha virt. eigenvalues -- 3.30901 3.31129 3.31201 3.31468 3.31647 Alpha virt. eigenvalues -- 3.31755 3.32012 3.32319 3.32551 3.32863 Alpha virt. eigenvalues -- 3.33193 3.33519 3.33851 3.33951 3.34065 Alpha virt. eigenvalues -- 3.34252 3.34513 3.34710 3.34936 3.35154 Alpha virt. eigenvalues -- 3.35354 3.35645 3.35930 3.35989 3.36172 Alpha virt. eigenvalues -- 3.36273 3.36650 3.36866 3.37039 3.37360 Alpha virt. eigenvalues -- 3.37477 3.37698 3.37847 3.38283 3.38377 Alpha virt. eigenvalues -- 3.38499 3.38802 3.39148 3.39265 3.39525 Alpha virt. eigenvalues -- 3.39602 3.39752 3.39857 3.40075 3.40555 Alpha virt. eigenvalues -- 3.40678 3.40753 3.40924 3.41343 3.41515 Alpha virt. eigenvalues -- 3.41537 3.41666 3.41972 3.42200 3.42241 Alpha virt. eigenvalues -- 3.42562 3.42731 3.42841 3.43022 3.43448 Alpha virt. eigenvalues -- 3.43525 3.43823 3.44356 3.44542 3.44686 Alpha virt. eigenvalues -- 3.44938 3.45265 3.45538 3.45585 3.45873 Alpha virt. eigenvalues -- 3.46131 3.46421 3.46697 3.46858 3.47031 Alpha virt. eigenvalues -- 3.47134 3.47241 3.47533 3.48015 3.48097 Alpha virt. eigenvalues -- 3.48310 3.48644 3.49033 3.49372 3.49477 Alpha virt. eigenvalues -- 3.49737 3.49818 3.50369 3.50766 3.51060 Alpha virt. eigenvalues -- 3.51245 3.51513 3.51801 3.51878 3.51888 Alpha virt. eigenvalues -- 3.52320 3.52643 3.52728 3.53281 3.53486 Alpha virt. eigenvalues -- 3.53621 3.54156 3.54336 3.54597 3.54753 Alpha virt. eigenvalues -- 3.55064 3.55557 3.55815 3.55883 3.56033 Alpha virt. eigenvalues -- 3.56572 3.56704 3.56871 3.57401 3.57446 Alpha virt. eigenvalues -- 3.57684 3.57901 3.58509 3.58573 3.58706 Alpha virt. eigenvalues -- 3.58938 3.59124 3.59375 3.59541 3.59655 Alpha virt. eigenvalues -- 3.59983 3.60293 3.60700 3.61155 3.61837 Alpha virt. eigenvalues -- 3.61898 3.62103 3.62735 3.62956 3.63539 Alpha virt. eigenvalues -- 3.63595 3.63810 3.64021 3.64086 3.64215 Alpha virt. eigenvalues -- 3.64466 3.64917 3.65121 3.65438 3.65486 Alpha virt. eigenvalues -- 3.65741 3.66006 3.66243 3.66577 3.67027 Alpha virt. eigenvalues -- 3.67553 3.67891 3.68061 3.68605 3.69056 Alpha virt. eigenvalues -- 3.69409 3.69454 3.69923 3.70001 3.70369 Alpha virt. eigenvalues -- 3.70723 3.70866 3.71205 3.71292 3.71618 Alpha virt. eigenvalues -- 3.71797 3.72084 3.72268 3.72789 3.72982 Alpha virt. eigenvalues -- 3.73384 3.73563 3.73743 3.74160 3.74361 Alpha virt. eigenvalues -- 3.74461 3.74882 3.74994 3.75283 3.75318 Alpha virt. eigenvalues -- 3.75662 3.75856 3.76054 3.76234 3.76351 Alpha virt. eigenvalues -- 3.76699 3.76848 3.77301 3.77431 3.77696 Alpha virt. eigenvalues -- 3.78179 3.78306 3.78683 3.78842 3.79008 Alpha virt. eigenvalues -- 3.79309 3.79446 3.79742 3.79997 3.80078 Alpha virt. eigenvalues -- 3.80516 3.80523 3.80700 3.80986 3.81326 Alpha virt. eigenvalues -- 3.81885 3.82012 3.82258 3.82423 3.82586 Alpha virt. eigenvalues -- 3.82756 3.82901 3.83022 3.83132 3.83457 Alpha virt. eigenvalues -- 3.83812 3.83904 3.84313 3.84564 3.84817 Alpha virt. eigenvalues -- 3.85071 3.85401 3.85554 3.86198 3.86353 Alpha virt. eigenvalues -- 3.86669 3.86758 3.87044 3.87080 3.87269 Alpha virt. eigenvalues -- 3.87579 3.87897 3.88018 3.88374 3.88455 Alpha virt. eigenvalues -- 3.88813 3.88923 3.88953 3.89214 3.89308 Alpha virt. eigenvalues -- 3.89642 3.89778 3.89980 3.90319 3.90731 Alpha virt. eigenvalues -- 3.90840 3.91083 3.91242 3.91715 3.91828 Alpha virt. eigenvalues -- 3.92029 3.92504 3.93030 3.93063 3.93389 Alpha virt. eigenvalues -- 3.93489 3.93837 3.93935 3.94153 3.94287 Alpha virt. eigenvalues -- 3.94640 3.94833 3.95065 3.95239 3.96009 Alpha virt. eigenvalues -- 3.96424 3.96691 3.96875 3.97365 3.97693 Alpha virt. eigenvalues -- 3.98419 3.98577 3.98884 3.98996 3.99245 Alpha virt. eigenvalues -- 3.99555 3.99753 4.00023 4.00596 4.00641 Alpha virt. eigenvalues -- 4.00934 4.01064 4.01317 4.01691 4.01805 Alpha virt. eigenvalues -- 4.02187 4.02364 4.02605 4.02870 4.03453 Alpha virt. eigenvalues -- 4.03614 4.03794 4.04265 4.04576 4.04652 Alpha virt. eigenvalues -- 4.05110 4.05537 4.05862 4.06097 4.06261 Alpha virt. eigenvalues -- 4.06533 4.06680 4.06904 4.07021 4.07180 Alpha virt. eigenvalues -- 4.07633 4.07745 4.08027 4.08573 4.08766 Alpha virt. eigenvalues -- 4.09311 4.09557 4.09656 4.09817 4.10213 Alpha virt. eigenvalues -- 4.10379 4.10697 4.10971 4.11501 4.11668 Alpha virt. eigenvalues -- 4.11701 4.12023 4.12244 4.12415 4.12615 Alpha virt. eigenvalues -- 4.12645 4.14061 4.14184 4.14437 4.14632 Alpha virt. eigenvalues -- 4.15011 4.15177 4.16049 4.16401 4.16499 Alpha virt. eigenvalues -- 4.16950 4.17379 4.17544 4.17820 4.17912 Alpha virt. eigenvalues -- 4.18179 4.18701 4.18877 4.19225 4.19603 Alpha virt. eigenvalues -- 4.19726 4.20122 4.20288 4.20363 4.20696 Alpha virt. eigenvalues -- 4.21220 4.21327 4.21587 4.21839 4.21957 Alpha virt. eigenvalues -- 4.22302 4.22619 4.22928 4.23376 4.23774 Alpha virt. eigenvalues -- 4.24262 4.24504 4.24628 4.25188 4.25451 Alpha virt. eigenvalues -- 4.25511 4.25800 4.25902 4.26135 4.26338 Alpha virt. eigenvalues -- 4.26592 4.26761 4.26955 4.27124 4.27600 Alpha virt. eigenvalues -- 4.27627 4.28047 4.28096 4.28228 4.28523 Alpha virt. eigenvalues -- 4.28539 4.28796 4.29403 4.29592 4.29754 Alpha virt. eigenvalues -- 4.30077 4.30169 4.30428 4.30654 4.30875 Alpha virt. eigenvalues -- 4.31057 4.31144 4.31430 4.31522 4.31699 Alpha virt. eigenvalues -- 4.31841 4.32148 4.32224 4.32538 4.32867 Alpha virt. eigenvalues -- 4.32979 4.33173 4.33282 4.33349 4.33713 Alpha virt. eigenvalues -- 4.33969 4.34018 4.34352 4.34470 4.34622 Alpha virt. eigenvalues -- 4.34717 4.35081 4.35177 4.35283 4.35546 Alpha virt. eigenvalues -- 4.35611 4.35738 4.35971 4.36015 4.36283 Alpha virt. eigenvalues -- 4.36336 4.36604 4.36699 4.37287 4.37373 Alpha virt. eigenvalues -- 4.37458 4.37584 4.38064 4.38246 4.38391 Alpha virt. eigenvalues -- 4.38632 4.38851 4.39276 4.39425 4.39699 Alpha virt. eigenvalues -- 4.39923 4.40410 4.40546 4.40905 4.41194 Alpha virt. eigenvalues -- 4.41795 4.42264 4.42777 4.43178 4.43702 Alpha virt. eigenvalues -- 4.44195 4.44428 4.44824 4.45083 4.45426 Alpha virt. eigenvalues -- 4.45814 4.46392 4.46890 4.47320 4.47387 Alpha virt. eigenvalues -- 4.47810 4.48929 4.49706 4.50182 4.50600 Alpha virt. eigenvalues -- 4.50854 4.51128 4.51529 4.52948 4.53019 Alpha virt. eigenvalues -- 4.53501 4.54104 4.54200 4.54802 4.54861 Alpha virt. eigenvalues -- 4.55116 4.56040 4.56745 4.57237 4.57634 Alpha virt. eigenvalues -- 4.57859 4.58175 4.58368 4.58961 4.59086 Alpha virt. eigenvalues -- 4.59502 4.59776 4.59827 4.60830 4.61416 Alpha virt. eigenvalues -- 4.61614 4.62188 4.62628 4.62701 4.63650 Alpha virt. eigenvalues -- 4.63955 4.64019 4.64389 4.65192 4.65320 Alpha virt. eigenvalues -- 4.66014 4.66405 4.66647 4.67010 4.67526 Alpha virt. eigenvalues -- 4.67759 4.68619 4.69006 4.69395 4.69429 Alpha virt. eigenvalues -- 4.69844 4.69865 4.69983 4.70323 4.70635 Alpha virt. eigenvalues -- 4.71726 4.71895 4.72503 4.72757 4.73029 Alpha virt. eigenvalues -- 4.73289 4.73461 4.73918 4.74183 4.74566 Alpha virt. eigenvalues -- 4.74780 4.74967 4.75075 4.75518 4.75821 Alpha virt. eigenvalues -- 4.76138 4.76505 4.76691 4.76930 4.77196 Alpha virt. eigenvalues -- 4.77602 4.78172 4.78507 4.78753 4.79018 Alpha virt. eigenvalues -- 4.79404 4.79443 4.79785 4.80157 4.80483 Alpha virt. eigenvalues -- 4.80735 4.81096 4.81127 4.81450 4.81541 Alpha virt. eigenvalues -- 4.81883 4.82060 4.82309 4.82692 4.83004 Alpha virt. eigenvalues -- 4.83265 4.83503 4.83723 4.83811 4.84186 Alpha virt. eigenvalues -- 4.84629 4.84678 4.85422 4.85485 4.85950 Alpha virt. eigenvalues -- 4.86308 4.86491 4.86657 4.87150 4.87357 Alpha virt. eigenvalues -- 4.88271 4.88573 4.88844 4.89138 4.89392 Alpha virt. eigenvalues -- 4.90279 4.90430 4.90732 4.90972 4.91675 Alpha virt. eigenvalues -- 4.92336 4.92900 4.93457 4.94288 4.94396 Alpha virt. eigenvalues -- 4.94942 4.95008 4.96055 4.97037 4.97474 Alpha virt. eigenvalues -- 4.97799 4.97872 4.98333 4.98648 4.98742 Alpha virt. eigenvalues -- 4.99224 4.99547 4.99644 5.01167 5.01681 Alpha virt. eigenvalues -- 5.01825 5.02555 5.02933 5.03227 5.03756 Alpha virt. eigenvalues -- 5.03997 5.04229 5.04763 5.05064 5.05536 Alpha virt. eigenvalues -- 5.05880 5.06192 5.06282 5.07194 5.07221 Alpha virt. eigenvalues -- 5.08382 5.08755 5.09310 5.11190 5.11363 Alpha virt. eigenvalues -- 5.11575 5.11828 5.12507 5.14094 5.15704 Alpha virt. eigenvalues -- 5.16288 5.16734 5.16888 5.17745 5.18140 Alpha virt. eigenvalues -- 5.19275 5.20305 5.20760 5.21109 5.21145 Alpha virt. eigenvalues -- 5.21952 5.22084 5.23243 5.24518 5.24988 Alpha virt. eigenvalues -- 5.25617 5.26934 5.27247 5.27628 5.27802 Alpha virt. eigenvalues -- 5.28135 5.28386 5.28653 5.28908 5.29422 Alpha virt. eigenvalues -- 5.29710 5.31223 5.32105 5.32460 5.32580 Alpha virt. eigenvalues -- 5.32943 5.33955 5.34340 5.34426 5.34523 Alpha virt. eigenvalues -- 5.34876 5.35348 5.35551 5.35700 5.36002 Alpha virt. eigenvalues -- 5.36891 5.37256 5.37973 5.38559 5.38761 Alpha virt. eigenvalues -- 5.39007 5.39810 5.39965 5.40291 5.40671 Alpha virt. eigenvalues -- 5.41265 5.41392 5.41855 5.42356 5.42751 Alpha virt. eigenvalues -- 5.43337 5.43787 5.44030 5.44463 5.45964 Alpha virt. eigenvalues -- 5.47298 5.48203 5.48429 5.48797 5.49368 Alpha virt. eigenvalues -- 5.49853 5.50439 5.50946 5.51168 5.52856 Alpha virt. eigenvalues -- 5.53295 5.53596 5.53976 5.54428 5.54465 Alpha virt. eigenvalues -- 5.55323 5.56467 5.57711 5.59423 5.62056 Alpha virt. eigenvalues -- 5.63435 5.64312 5.67430 5.67722 5.68698 Alpha virt. eigenvalues -- 5.71222 5.71398 5.71835 5.73225 5.73720 Alpha virt. eigenvalues -- 5.74332 5.74562 5.74999 5.75220 5.75559 Alpha virt. eigenvalues -- 5.75817 5.76795 5.77002 5.77788 5.78003 Alpha virt. eigenvalues -- 5.79057 5.79696 5.79949 5.80850 5.81484 Alpha virt. eigenvalues -- 5.81531 5.81747 5.81810 5.82049 5.82601 Alpha virt. eigenvalues -- 5.82930 5.83108 5.85676 5.90170 5.91856 Alpha virt. eigenvalues -- 5.92415 5.94020 5.95157 5.95293 5.97356 Alpha virt. eigenvalues -- 5.98235 5.98921 5.99720 6.00446 6.01971 Alpha virt. eigenvalues -- 6.02118 6.02756 6.02955 6.03598 6.04016 Alpha virt. eigenvalues -- 6.04393 6.06751 6.08029 6.08722 6.09294 Alpha virt. eigenvalues -- 6.10500 6.10764 6.11345 6.16344 6.17706 Alpha virt. eigenvalues -- 6.21457 6.21892 6.22777 6.23852 6.25686 Alpha virt. eigenvalues -- 6.26676 6.45695 6.48065 6.54372 6.57253 Alpha virt. eigenvalues -- 6.58221 6.58923 6.61903 6.63320 6.63409 Alpha virt. eigenvalues -- 6.64064 6.66438 6.68067 6.69829 6.73832 Alpha virt. eigenvalues -- 6.79093 6.84260 15.76982 15.80797 22.92063 Alpha virt. eigenvalues -- 22.94312 22.96235 22.99255 23.04770 23.06601 Alpha virt. eigenvalues -- 23.09003 23.10378 23.13827 23.15417 23.16101 Alpha virt. eigenvalues -- 23.17152 23.17559 23.18284 23.20277 23.20671 Alpha virt. eigenvalues -- 23.21541 23.22080 23.22532 23.22793 23.23981 Alpha virt. eigenvalues -- 23.24147 23.24788 23.25276 23.26161 23.26624 Alpha virt. eigenvalues -- 23.27523 23.27706 23.28917 23.31611 23.33471 Alpha virt. eigenvalues -- 23.34552 23.35757 23.37984 23.39184 23.40115 Alpha virt. eigenvalues -- 23.40682 23.43345 23.47766 23.52865 23.93763 Alpha virt. eigenvalues -- 23.99616 24.00400 24.03924 24.05755 24.06141 Alpha virt. eigenvalues -- 24.07161 24.09369 32.92181 33.18770 Condensed to atoms (all electrons): Mulliken charges: 1 1 B 0.284765 2 C -0.077552 3 C -0.159278 4 C -0.176335 5 C -0.146407 6 H 0.117339 7 H 0.110527 8 H 0.109027 9 C -0.168547 10 C -0.160380 11 H 0.120638 12 H 0.109696 13 C -0.069793 14 C -0.156526 15 C -0.185815 16 C -0.126361 17 C -0.192522 18 C -0.162369 19 H 0.123611 20 H 0.114980 21 H 0.111965 22 H 0.111777 23 H 0.132816 24 C 0.028366 25 C -0.193648 26 C -0.149359 27 C -0.133425 28 C -0.151567 29 C -0.190206 30 H 0.099247 31 H 0.101849 32 H 0.102818 33 H 0.102152 34 H 0.099181 35 C 0.027053 36 C -0.184554 37 C -0.152064 38 C -0.131791 39 C -0.152292 40 C -0.185719 41 H 0.099079 42 H 0.101949 43 H 0.102784 44 H 0.101980 45 H 0.097758 46 B 0.302711 47 C -0.048342 48 C -0.201892 49 C -0.162796 50 C -0.176164 51 H 0.132641 52 H 0.134033 53 H 0.132864 54 C -0.162533 55 C -0.196763 56 H 0.132577 57 H 0.134507 58 C -0.032975 59 C -0.218748 60 C -0.191181 61 C -0.157456 62 C -0.187882 63 C -0.189216 64 H 0.150370 65 H 0.140583 66 H 0.141000 67 H 0.143973 68 H 0.139393 69 C -0.074233 70 C -0.173856 71 C -0.178009 72 C -0.119518 73 C -0.191355 74 C -0.162087 75 H 0.114971 76 H 0.126710 77 H 0.135933 78 H 0.125638 79 H 0.119484 80 C -0.081704 81 C -0.162774 82 C -0.197139 83 C -0.127562 84 C -0.180795 85 C -0.160463 86 H 0.121240 87 H 0.125609 88 H 0.135353 89 H 0.128061 90 H 0.116281 91 N -0.023697 92 H 0.214641 93 H 0.227028 94 H 0.206922 95 H 0.225248 96 N -0.024447 97 H 0.222932 98 H 0.214586 99 H 0.200728 100 H 0.232725 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.284765 2 C -0.077552 3 C -0.041939 4 C -0.065808 5 C -0.037380 9 C -0.058851 10 C -0.039742 13 C -0.069793 14 C -0.023710 15 C -0.074037 16 C -0.014396 17 C -0.077542 18 C -0.038758 24 C 0.028366 25 C -0.094467 26 C -0.047208 27 C -0.030607 28 C -0.049718 29 C -0.090959 35 C 0.027053 36 C -0.086797 37 C -0.050084 38 C -0.029006 39 C -0.050344 40 C -0.086640 46 B 0.302711 47 C -0.048342 48 C -0.069251 49 C -0.028762 50 C -0.043300 54 C -0.028026 55 C -0.064185 58 C -0.032975 59 C -0.079356 60 C -0.047208 61 C -0.016456 62 C -0.047299 63 C -0.038846 69 C -0.074233 70 C -0.054372 71 C -0.052371 72 C 0.016415 73 C -0.064646 74 C -0.047116 80 C -0.081704 81 C -0.046493 82 C -0.069078 83 C 0.007791 84 C -0.055185 85 C -0.039223 91 N 0.850141 96 N 0.846525 Electronic spatial extent (au): = 36628.3399 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 28.5878 Y= -0.2618 Z= -0.3174 Tot= 28.5908 Quadrupole moment (field-independent basis, Debye-Ang): XX= -247.6544 YY= -312.4729 ZZ= -306.9780 XY= 1.6585 XZ= -2.0766 YZ= -0.1599 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 41.3807 YY= -23.4378 ZZ= -17.9429 XY= 1.6585 XZ= -2.0766 YZ= -0.1599 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1790.7744 YYY= -2.8187 ZZZ= -2.4472 XYY= 78.0794 XXY= -2.8647 XXZ= -13.5934 XZZ= 71.2281 YZZ= 0.8220 YYZ= -1.5182 XYZ= -0.9156 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -32525.1722 YYYY= -6802.8572 ZZZZ= -6425.4874 XXXY= 35.6186 XXXZ= -109.7198 YYYX= 12.8775 YYYZ= -18.5142 ZZZX= -10.5163 ZZZY= 15.1467 XXYY= -7713.5881 XXZZ= -7314.1338 YYZZ= -2069.1696 XXYZ= -17.5010 YYXZ= -8.5182 ZZXY= -2.2819 N-N= 6.644061206745D+03 E-N=-1.797176665609D+04 KE= 2.007651119057D+03 1\1\GINC-AX4\SP\RB3LYP\def2TZVPP\C48H48B2N2\RZEPA\10-Mar-2017\0\\# out put=wfn b3lyp def2tzvpp empiricaldispersion=gd3bj integral=(acc2e=12,g rid=ultrafine)\\AMPHEB03\\0,1\B,0,-4.279139,-0.012046,-0.006716\C,0,-3 .260827,0.109911,-1.291384\C,0,-2.794981,1.357543,-1.738677\C,0,-1.813 605,1.483409,-2.717847\C,0,-1.251065,0.347964,-3.297265\H,0,-3.20986,2 .255414,-1.299672\H,0,-1.489233,2.468378,-3.03017\H,0,-0.488496,0.4377 84,-4.059555\C,0,-1.69589,-0.904206,-2.882236\C,0,-2.676959,-1.012254, -1.898996\H,0,-2.993581,-1.998644,-1.586225\H,0,-1.274323,-1.798842,-3 .322459\C,0,-3.235197,0.037202,1.263386\C,0,-2.609538,-1.119427,1.7592 94\C,0,-1.618335,-1.072098,2.739843\C,0,-1.204925,0.149623,3.260468\C, 0,-1.803993,1.314196,2.789133\C,0,-2.793509,1.251398,1.813288\H,0,-3.2 42057,2.172688,1.465419\H,0,-1.500931,2.274975,3.187196\H,0,-0.435065, 0.192959,4.019545\H,0,-1.163993,-1.990277,3.088861\H,0,-2.908199,-2.08 2748,1.366518\C,0,-5.172191,-1.377602,-0.033732\C,0,-5.669433,-1.90949 5,-1.231037\C,0,-6.524839,-3.00527,-1.261321\C,0,-6.924362,-3.613035,- 0.076553\C,0,-6.464093,-3.098938,1.130032\C,0,-5.608513,-2.002594,1.14 1911\H,0,-5.279898,-1.615673,2.098681\H,0,-6.776807,-3.549066,2.064646 \H,0,-7.590677,-4.466029,-0.093053\H,0,-6.885486,-3.381891,-2.21104\H, 0,-5.389838,-1.446888,-2.169637\C,0,-5.366374,1.204637,0.038795\C,0,-5 .917723,1.65358,1.2461\C,0,-6.92487,2.611013,1.294343\C,0,-7.426446,3. 157123,0.118358\C,0,-6.91126,2.722653,-1.097403\C,0,-5.903815,1.764422 ,-1.127439\H,0,-5.531038,1.436748,-2.090224\H,0,-7.29846,3.127542,-2.0 24783\H,0,-8.210777,3.902626,0.148535\H,0,-7.322771,2.927792,2.251004\ H,0,-5.556494,1.236192,2.178186\B,0,3.727353,0.001356,-0.006907\C,0,4. 749809,0.032331,-1.287628\C,0,5.307921,1.228737,-1.763703\C,0,6.330989 ,1.250156,-2.709638\C,0,6.835498,0.056136,-3.223945\H,0,4.943929,2.169 125,-1.370135\H,0,6.740454,2.195836,-3.042079\H,0,7.628072,0.065545,-3 .960056\C,0,6.284811,-1.149101,-2.78978\C,0,5.264438,-1.150706,-1.8417 84\H,0,4.861934,-2.10028,-1.513686\H,0,6.651817,-2.085687,-3.19036\C,0 ,4.773325,-0.086542,1.253509\C,0,5.284741,-1.314103,1.70586\C,0,6.2918 28,-1.396049,2.664606\C,0,6.834379,-0.236853,3.21628\C,0,6.34648,0.997 646,2.79666\C,0,5.339302,1.063427,1.831062\H,0,4.973095,2.035351,1.525 694\H,0,6.739933,1.909781,3.227825\H,0,7.603554,-0.295302,3.974508\H,0 ,6.642735,-2.365537,2.996621\H,0,4.875906,-2.230287,1.299811\C,0,2.695 184,-1.264364,-0.052499\C,0,2.151041,-1.73279,-1.258473\C,0,1.152241,- 2.702172,-1.296259\C,0,0.655146,-3.24064,-0.115187\C,0,1.171864,-2.797 164,1.097072\C,0,2.168143,-1.826784,1.120489\H,0,2.531495,-1.483263,2. 080829\H,0,0.78742,-3.19681,2.02602\H,0,-0.131274,-3.982302,-0.138703\ H,0,0.751542,-3.026324,-2.247177\H,0,2.502608,-1.316564,-2.194171\C,0, 2.756849,1.310791,0.065259\C,0,2.247886,1.785033,1.282177\C,0,1.276874 ,2.780693,1.34473\C,0,0.775988,3.343868,0.174456\C,0,1.263609,2.897075 ,-1.049633\C,0,2.232387,1.900407,-1.094295\H,0,2.569328,1.553057,-2.06 2836\H,0,0.872168,3.309355,-1.969801\H,0,0.010445,4.106358,0.216332\H, 0,0.896445,3.103225,2.304472\H,0,2.59495,1.346459,2.209338\N,0,-0.3075 38,0.142412,-0.026856\H,0,-0.782682,0.270106,-0.923418\H,0,-0.941798,- 0.364186,0.605089\H,0,0.557308,-0.383414,-0.158222\H,0,-0.091821,1.053 418,0.37946\N,0,7.6417,-0.010513,0.008375\H,0,7.307376,0.010188,-0.965 821\H,0,7.547142,-0.951546,0.386571\H,0,8.602936,0.31007,0.07041\H,0,7 .014816,0.57802,0.586808\\Version=ES64L-G09RevD.01\State=1-A\HF=-2018. 2437025\RMSD=9.523e-09\Dipole=11.2473095,0.1029914,0.1248768\Quadrupol e=30.7655262,-17.4254507,-13.3400755,-1.233035,1.5438814,-0.1188782\PG =C01 [X(C48H48B2N2)]\\@ Writing a WFN file to "a.wfn" THOUGH I SPEAK WITH THE TONGUES OF MEN AND OF ANGELS, AND HAVE NOT LOVE, I AM BECOME AS SOUNDING BRASS, A TINKLING CYMBAL. AND THOUGH I HAVE THE GIFT OF PROPHECY, AND UNDERSTAND ALL MYSTERIES, AND ALL KNOWLEDGE. AND THOUGH I HAVE ALL FAITH, SO THAT I COULD REMOVE MOUNTAINS, AND HAVE NOT LOVE, I AM NOTHING. AND THOUGH I BESTOW ALL MY GOODS TO FEED THE POOR, AND THOUGH I GIVE MY BODY TO BE BURNED, AND HAVE NOT LOVE IT PROFITETH ME NOTHING. LOVE SUFFERETH LONG, AND IS KIND, LOVE ENVIETH NOT, LOVE VAUNTETH NOT ITSELF, IS NOT PUFFED UP, DOTH NOT BEHAVE ITSELF UNSEEMLY, SEEKETH NOT HER OWN, IS NOT EASILY PROVOKED, THINKETH NO EVIL, REJOICETH NOT IN INIQUITY, BUT REJOICETH IN THE TRUTH, BEARETH ALL THINGS, BELIEVETH ALL THINGS, HOPETH ALL THINGS, ENDURETH ALL THINGS. LOVE NEVER FAILETH, BUT WHETHER THERE BE PROPHECIES, THEY SHALL FAIL, WHETHER THERE BE TONGUES, THEY SHALL CEASE, WHETHER THERE BE KNOWLEDGE, IT SHALL VANISH AWAY. FOR WE KNOW IN PART, AND WE PROPHESY IN PART. BUT WHEN THAT WHICH IS PERFECT IS COME, THEN THAT WHICH IS IN PART SHALL BE DONE AWAY. WHEN I WAS A CHILD, I SPAKE AS A CHILD, I UNDERSTOOD AS A CHILD, I THOUGHT AS A CHILD. BUT WHEN I BECAME A MAN, I PUT AWAY CHILDISH THINGS. FOR NOW WE SEE THROUGH A GLASS, DARKLY, BUT THEN FACE TO FACE. NOW I KNOW IN PART. BUT THEN SHALL I KNOW EVEN AS ALSO I AM KNOWN. AND NOW ABIDETH FAITH, HOPE AND LOVE, THESE THREE. BUT THE GREATEST OF THESE IS LOVE. I CORINTHIANS 13 Job cpu time: 3 days 3 hours 22 minutes 3.3 seconds. File lengths (MBytes): RWF= 2792 Int= 0 D2E= 0 Chk= 181 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 10 14:20:52 2017.