Entering Gaussian System, Link 0=g09 Input=/Users/John/john_stuff/Lancaster/Gaussian/DPPDTT/NMR/new_config1_mac/new_config1_mac_nmr_2.com Output=/Users/John/john_stuff/Lancaster/Gaussian/DPPDTT/NMR/new_config1_mac/new_config1_mac_nmr_2.log Initial command: /opt/Gaussian/g09/l1.exe "/tmp/Gau-78502.inp" -scrdir="/tmp/" Entering Link 1 = /opt/Gaussian/g09/l1.exe PID= 78503. 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: EM64M-G09RevD.01 24-Apr-2013 4-Dec-2015 ****************************************** -------------------- # B3LYP/6-31G(d) NMR -------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,8,3; 4//1; 5/5=2,38=5/2; 8/6=1,10=90,11=11/1; 10/13=100,45=16/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; ------------------------------------- new config1, optimised and NMR on Mac ------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -5.58534 -0.23336 -0.11624 C -4.41796 0.4879 0.13172 C -3.28795 -0.34666 -0.07242 N -5.19719 -1.53976 -0.41968 O -3.19889 -2.70959 -0.7467 C -6.00266 -2.75394 -0.57911 C -6.33373 -3.52811 0.72196 H -5.40988 -3.4008 -1.23128 H -6.92315 -2.51006 -1.11256 C -7.24526 -2.75616 1.68625 H -6.75886 -1.84448 2.05261 H -7.48056 -3.37479 2.56019 H -8.19056 -2.46705 1.21582 C -5.08122 -4.0393 1.44978 H -6.89328 -4.40766 0.3672 H -4.50746 -3.21196 1.88333 H -4.41349 -4.58556 0.77776 H -5.3703 -4.70428 2.2721 C -3.94724 1.81266 0.46666 N -2.51933 1.70504 0.41294 C -2.1167 0.40408 0.09506 O -4.51384 2.85698 0.78288 C -1.74041 2.89995 0.73987 C -1.7141 3.96456 -0.37826 H -2.21216 3.33905 1.62487 H -0.72984 2.60555 1.02686 C -0.97181 5.20816 0.13209 H -1.42719 5.60187 1.04856 H -0.98974 6.0061 -0.61855 H 0.08093 4.98245 0.34878 C -1.11184 3.45347 -1.69257 H -2.75902 4.24232 -0.56089 H -0.04933 3.20635 -1.58015 H -1.19329 4.2201 -2.47185 H -1.62944 2.55859 -2.05491 C -0.77321 -0.09589 -0.028 C -0.45771 -1.41347 -0.3502 S 0.71559 0.82184 0.21393 C 1.71667 -0.57868 -0.10749 C 0.92155 -1.67681 -0.39511 H -1.22664 -2.15511 -0.54398 C 3.15278 -0.48953 -0.05917 C 3.93781 0.57814 0.33906 C 5.31756 0.28956 0.24339 S 6.78566 1.17187 0.57746 C 7.77192 -0.22333 0.10102 C 6.9901 -1.28786 -0.30117 C 9.21477 -0.1381 0.16169 C 5.60812 -0.99255 -0.22199 H 3.52656 1.51796 0.68946 H 1.32979 -2.65507 -0.62574 S 4.14361 -1.87527 -0.56081 C -6.92347 0.31158 -0.14588 C -7.28157 1.54715 0.37378 C -8.63245 1.89623 0.12611 H -6.56803 2.18387 0.885 C -9.30802 0.94572 -0.59325 H -9.08497 2.8207 0.46723 S -8.30154 -0.40627 -0.97761 H -10.33967 0.9547 -0.91936 C 10.00154 0.76537 0.84614 C 11.3972 0.54439 0.67982 C 11.67418 -0.52474 -0.12756 S 10.22573 -1.27696 -0.71505 C -3.76517 -1.65892 -0.44819 H 9.58827 1.55261 1.46783 H 12.16264 1.15244 1.14933 H 12.6397 -0.91759 -0.41628 H 7.40318 -2.23888 -0.61717 Stoichiometry C32H28N2O2S5 Framework group C1[X(C32H28N2O2S5)] Deg. of freedom 201 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 6 0 -5.585339 -0.233360 -0.116240 2 6 0 -4.417959 0.487900 0.131720 3 6 0 -3.287949 -0.346660 -0.072420 4 7 0 -5.197189 -1.539760 -0.419680 5 8 0 -3.198889 -2.709590 -0.746700 6 6 0 -6.002659 -2.753940 -0.579110 7 6 0 -6.333729 -3.528110 0.721960 8 1 0 -5.409879 -3.400800 -1.231280 9 1 0 -6.923149 -2.510060 -1.112560 10 6 0 -7.245259 -2.756160 1.686250 11 1 0 -6.758859 -1.844480 2.052610 12 1 0 -7.480559 -3.374790 2.560190 13 1 0 -8.190559 -2.467050 1.215820 14 6 0 -5.081219 -4.039300 1.449780 15 1 0 -6.893279 -4.407660 0.367200 16 1 0 -4.507459 -3.211960 1.883330 17 1 0 -4.413489 -4.585560 0.777760 18 1 0 -5.370299 -4.704280 2.272100 19 6 0 -3.947240 1.812660 0.466660 20 7 0 -2.519330 1.705040 0.412940 21 6 0 -2.116699 0.404080 0.095060 22 8 0 -4.513840 2.856980 0.782880 23 6 0 -1.740410 2.899950 0.739870 24 6 0 -1.714100 3.964560 -0.378260 25 1 0 -2.212160 3.339050 1.624870 26 1 0 -0.729840 2.605550 1.026860 27 6 0 -0.971810 5.208160 0.132090 28 1 0 -1.427190 5.601870 1.048560 29 1 0 -0.989740 6.006100 -0.618550 30 1 0 0.080930 4.982450 0.348780 31 6 0 -1.111840 3.453470 -1.692570 32 1 0 -2.759020 4.242320 -0.560890 33 1 0 -0.049330 3.206350 -1.580150 34 1 0 -1.193290 4.220100 -2.471850 35 1 0 -1.629440 2.558590 -2.054910 36 6 0 -0.773209 -0.095890 -0.028000 37 6 0 -0.457709 -1.413470 -0.350200 38 16 0 0.715591 0.821840 0.213930 39 6 0 1.716671 -0.578679 -0.107490 40 6 0 0.921551 -1.676810 -0.395110 41 1 0 -1.226639 -2.155110 -0.543980 42 6 0 3.152781 -0.489529 -0.059170 43 6 0 3.937811 0.578141 0.339060 44 6 0 5.317561 0.289561 0.243390 45 16 0 6.785660 1.171871 0.577460 46 6 0 7.771921 -0.223329 0.101020 47 6 0 6.990101 -1.287859 -0.301170 48 6 0 9.214771 -0.138099 0.161690 49 6 0 5.608121 -0.992549 -0.221990 50 1 0 3.526560 1.517961 0.689460 51 1 0 1.329791 -2.655070 -0.625740 52 16 0 4.143611 -1.875269 -0.560810 53 6 0 -6.923469 0.311580 -0.145880 54 6 0 -7.281570 1.547150 0.373780 55 6 0 -8.632450 1.896230 0.126110 56 1 0 -6.568030 2.183870 0.885000 57 6 0 -9.308019 0.945720 -0.593250 58 1 0 -9.084970 2.820700 0.467230 59 16 0 -8.301539 -0.406270 -0.977610 60 1 0 -10.339669 0.954700 -0.919360 61 6 0 10.001541 0.765371 0.846140 62 6 0 11.397201 0.544391 0.679820 63 6 0 11.674181 -0.524739 -0.127560 64 16 0 10.225731 -1.276959 -0.715050 65 6 0 -3.765169 -1.658920 -0.448190 66 1 0 9.588270 1.552611 1.467830 67 1 0 12.162640 1.152441 1.149330 68 1 0 12.639701 -0.917589 -0.416280 69 1 0 7.403181 -2.238879 -0.617170 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1854595 0.0210856 0.0193520 Standard basis: 6-31G(d) (6D, 7F) There are 691 symmetry adapted cartesian basis functions of A symmetry. There are 691 symmetry adapted basis functions of A symmetry. 691 basis functions, 1380 primitive gaussians, 691 cartesian basis functions 165 alpha electrons 165 beta electrons nuclear repulsion energy 5264.1700737982 Hartrees. NAtoms= 69 NActive= 69 NUniq= 69 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. One-electron integrals computed using PRISM. NBasis= 691 RedAO= T EigKep= 3.50D-04 NBF= 691 NBsUse= 691 1.00D-06 EigRej= -1.00D+00 NBFU= 691 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3487.16002365 A.U. after 16 cycles NFock= 16 Conv=0.88D-08 -V/T= 2.0060 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 691 NBasis= 691 NAE= 165 NBE= 165 NFC= 0 NFV= 0 NROrb= 691 NOA= 165 NOB= 165 NVA= 526 NVB= 526 **** Warning!!: The smallest alpha delta epsilon is 0.78622945D-01 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 6100 IOpCl= 0 I1Cent= 7 NGrid= 69 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 2.89D-12 3.33D-08 XBig12= 3.43D+02 2.66D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 2.89D-12 3.33D-08 XBig12= 8.50D-01 2.50D-01. 3 vectors produced by pass 2 Test12= 2.89D-12 3.33D-08 XBig12= 5.93D-03 2.73D-02. 3 vectors produced by pass 3 Test12= 2.89D-12 3.33D-08 XBig12= 2.37D-05 2.76D-03. 3 vectors produced by pass 4 Test12= 2.89D-12 3.33D-08 XBig12= 9.96D-08 8.26D-05. 3 vectors produced by pass 5 Test12= 2.89D-12 3.33D-08 XBig12= 4.56D-10 6.78D-06. 3 vectors produced by pass 6 Test12= 2.89D-12 3.33D-08 XBig12= 2.37D-12 2.83D-07. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 21 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 54.3973 Anisotropy = 110.3188 XX= 33.1100 YX= 5.3727 ZX= -9.7811 XY= 27.2515 YY= 9.5920 ZY= -24.2962 XZ= -3.3896 YZ= -30.3016 ZZ= 120.4898 Eigenvalues: -2.6828 37.9314 127.9431 2 C Isotropic = 84.4645 Anisotropy = 87.4816 XX= 67.2021 YX= 11.9993 ZX= -0.0632 XY= 14.4945 YY= 50.3651 ZY= -24.9240 XZ= -3.2909 YZ= -24.4349 ZZ= 135.8262 Eigenvalues: 38.3997 72.2083 142.7855 3 C Isotropic = 85.5061 Anisotropy = 86.9833 XX= 67.8127 YX= 9.3999 ZX= 2.3155 XY= 10.4107 YY= 50.4196 ZY= -26.3176 XZ= 5.1029 YZ= -17.6135 ZZ= 138.2859 Eigenvalues: 41.1090 71.9143 143.4949 4 N Isotropic = 94.6854 Anisotropy = 63.2386 XX= 117.3182 YX= 1.0277 ZX= -1.2532 XY= -30.3591 YY= 37.3703 ZY= -16.0303 XZ= -15.5522 YZ= -33.5524 ZZ= 129.3678 Eigenvalues: 28.1380 119.0737 136.8445 5 O Isotropic = -30.6244 Anisotropy = 558.1367 XX= -183.4105 YX= 85.4772 ZX= 19.8589 XY= 72.6124 YY= -213.1653 ZY= -152.9786 XZ= -4.6900 YZ= -131.3939 ZZ= 304.7027 Eigenvalues: -301.7475 -131.5924 341.4667 6 C Isotropic = 143.4659 Anisotropy = 30.0665 XX= 129.4189 YX= 19.5924 ZX= 1.0492 XY= 15.5402 YY= 147.2353 ZY= -6.8863 XZ= 2.0355 YZ= -11.4419 ZZ= 153.7436 Eigenvalues: 117.5635 149.3240 163.5103 7 C Isotropic = 155.4743 Anisotropy = 15.9972 XX= 154.4052 YX= 2.8190 ZX= -1.9935 XY= 2.4644 YY= 159.2801 ZY= -4.4929 XZ= -5.1733 YZ= -11.4544 ZZ= 152.7376 Eigenvalues: 147.0349 153.2488 166.1391 8 H Isotropic = 27.7500 Anisotropy = 5.2335 XX= 27.3540 YX= 1.1554 ZX= -1.3923 XY= -0.0191 YY= 27.7207 ZY= 2.6459 XZ= -2.0105 YZ= 3.4961 ZZ= 28.1754 Eigenvalues: 24.0851 27.9260 31.2390 9 H Isotropic = 28.4152 Anisotropy = 7.2316 XX= 29.3976 YX= -1.7981 ZX= 3.4604 XY= -0.9976 YY= 29.5773 ZY= 0.1053 XZ= 5.7946 YZ= -0.9159 ZZ= 26.2706 Eigenvalues: 22.9131 29.0961 33.2362 10 C Isotropic = 169.0121 Anisotropy = 24.6029 XX= 174.1759 YX= -11.0868 ZX= -3.5410 XY= -13.8800 YY= 164.8320 ZY= 2.5057 XZ= -10.3988 YZ= 0.7419 ZZ= 168.0284 Eigenvalues: 155.5350 166.0872 185.4140 11 H Isotropic = 31.3559 Anisotropy = 4.7500 XX= 28.4132 YX= 1.0087 ZX= -1.2777 XY= 1.1266 YY= 34.3357 ZY= 0.4884 XZ= -0.7469 YZ= -0.1928 ZZ= 31.3187 Eigenvalues: 27.9190 31.6260 34.5225 12 H Isotropic = 31.4475 Anisotropy = 9.8509 XX= 30.3412 YX= 0.5835 ZX= -3.9161 XY= 0.4478 YY= 30.1311 ZY= -2.9549 XZ= -3.9935 YZ= -4.6458 ZZ= 33.8702 Eigenvalues: 26.6098 29.7179 38.0148 13 H Isotropic = 31.0515 Anisotropy = 7.8636 XX= 34.9160 YX= -2.1168 ZX= 1.1604 XY= -2.7340 YY= 30.0442 ZY= -2.9444 XZ= -0.4703 YZ= -3.8074 ZZ= 28.1943 Eigenvalues: 25.4565 31.4041 36.2939 14 C Isotropic = 168.2055 Anisotropy = 25.7028 XX= 177.3747 YX= -13.9263 ZX= 0.0528 XY= -11.0856 YY= 160.9560 ZY= -2.5008 XZ= 4.0869 YZ= -9.7596 ZZ= 166.2856 Eigenvalues: 152.6946 166.5811 185.3407 15 H Isotropic = 30.2151 Anisotropy = 8.5451 XX= 29.9128 YX= 3.3207 ZX= 1.1141 XY= 3.3132 YY= 33.7932 ZY= 1.7995 XZ= 0.4964 YZ= 0.4864 ZZ= 26.9391 Eigenvalues: 26.7105 28.0229 35.9118 16 H Isotropic = 31.3118 Anisotropy = 4.6415 XX= 32.2692 YX= 2.6603 ZX= 2.3334 XY= 2.2053 YY= 31.2465 ZY= -1.0796 XZ= 1.6753 YZ= -1.6716 ZZ= 30.4196 Eigenvalues: 27.4182 32.1110 34.4061 17 H Isotropic = 30.6639 Anisotropy = 8.3485 XX= 32.2213 YX= -3.9223 ZX= -3.2812 XY= -3.6021 YY= 31.9253 ZY= 0.7139 XZ= -2.1389 YZ= -1.3001 ZZ= 27.8451 Eigenvalues: 25.7995 29.9626 36.2296 18 H Isotropic = 31.4007 Anisotropy = 9.9328 XX= 29.4051 YX= -0.6844 ZX= 0.3719 XY= -0.5056 YY= 32.5069 ZY= -4.9571 XZ= -0.7586 YZ= -6.2694 ZZ= 32.2902 Eigenvalues: 26.6714 29.5082 38.0226 19 C Isotropic = 37.0128 Anisotropy = 74.3534 XX= -24.9975 YX= -37.7339 ZX= -9.1483 XY= -29.3788 YY= 50.7718 ZY= -10.5734 XZ= -11.0909 YZ= -1.9263 ZZ= 85.2642 Eigenvalues: -38.8214 63.2782 86.5817 20 N Isotropic = 91.4389 Anisotropy = 63.9367 XX= 116.4184 YX= 10.5038 ZX= 2.6293 XY= -28.6347 YY= 30.5021 ZY= -27.7827 XZ= -4.2168 YZ= -24.2526 ZZ= 127.3964 Eigenvalues: 23.0927 117.1607 134.0634 21 C Isotropic = 54.9550 Anisotropy = 108.6505 XX= 34.9429 YX= -0.4381 ZX= 0.5554 XY= 21.1537 YY= 9.9545 ZY= -28.9061 XZ= 11.5219 YZ= -29.6141 ZZ= 119.9675 Eigenvalues: -1.0356 38.5120 127.3886 22 O Isotropic = -36.2239 Anisotropy = 576.8309 XX= -183.5607 YX= 84.5698 ZX= 46.2367 XY= 63.7489 YY= -198.3637 ZY= -145.6188 XZ= 61.7543 YZ= -255.8472 ZZ= 273.2527 Eigenvalues: -326.9092 -130.0926 348.3300 23 C Isotropic = 139.1440 Anisotropy = 37.5168 XX= 124.5647 YX= 18.1380 ZX= 6.6639 XY= 20.4756 YY= 151.8974 ZY= -6.6883 XZ= 4.1446 YZ= -14.5588 ZZ= 140.9699 Eigenvalues: 111.3114 141.9654 164.1552 24 C Isotropic = 160.2118 Anisotropy = 13.7398 XX= 152.7565 YX= 5.3461 ZX= 1.7827 XY= 5.8191 YY= 166.6062 ZY= -1.2430 XZ= -1.9319 YZ= -4.0758 ZZ= 161.2727 Eigenvalues: 150.7214 160.5423 169.3717 25 H Isotropic = 28.1537 Anisotropy = 4.7006 XX= 27.1035 YX= 2.6608 ZX= -1.6419 XY= 1.4157 YY= 28.0581 ZY= 1.8080 XZ= -2.2892 YZ= 3.1932 ZZ= 29.2994 Eigenvalues: 23.7376 29.4360 31.2874 26 H Isotropic = 28.8337 Anisotropy = 7.9295 XX= 31.0248 YX= -3.3905 ZX= 1.5844 XY= -1.7512 YY= 31.8919 ZY= 1.0170 XZ= 3.2773 YZ= 1.2320 ZZ= 23.5843 Eigenvalues: 22.4920 29.8890 34.1200 27 C Isotropic = 168.5328 Anisotropy = 32.2585 XX= 162.1943 YX= 13.3595 ZX= 3.4847 XY= 8.3632 YY= 181.5372 ZY= 10.2648 XZ= 1.4301 YZ= 9.6549 ZZ= 161.8668 Eigenvalues: 155.9912 159.5686 190.0385 28 H Isotropic = 30.9328 Anisotropy = 9.3460 XX= 28.4366 YX= 0.1951 ZX= -1.2699 XY= -0.6454 YY= 33.1828 ZY= 5.2314 XZ= -2.4861 YZ= 4.0911 ZZ= 31.1789 Eigenvalues: 26.4515 29.1833 37.1634 29 H Isotropic = 31.0193 Anisotropy = 10.1077 XX= 27.5255 YX= 1.3337 ZX= -0.4421 XY= 0.9517 YY= 36.6354 ZY= -3.1980 XZ= 0.2374 YZ= -2.7165 ZZ= 28.8968 Eigenvalues: 27.2864 28.0136 37.7577 30 H Isotropic = 31.3275 Anisotropy = 7.4913 XX= 35.3863 YX= 0.7732 ZX= 1.8543 XY= 1.9386 YY= 31.2892 ZY= 1.1286 XZ= 2.1520 YZ= 0.6780 ZZ= 27.3072 Eigenvalues: 26.7617 30.8992 36.3217 31 C Isotropic = 170.9196 Anisotropy = 21.3716 XX= 167.0825 YX= -7.1615 ZX= -8.3073 XY= -3.3477 YY= 167.0293 ZY= 5.6066 XZ= -5.7325 YZ= 6.1945 ZZ= 178.6471 Eigenvalues: 161.7357 165.8558 185.1673 32 H Isotropic = 29.6113 Anisotropy = 7.5403 XX= 34.4914 YX= -0.9627 ZX= -0.2802 XY= -0.7973 YY= 29.2775 ZY= -0.5087 XZ= -0.5353 YZ= -2.6808 ZZ= 25.0650 Eigenvalues: 24.4846 29.7111 34.6382 33 H Isotropic = 31.1725 Anisotropy = 7.6291 XX= 34.7196 YX= -2.8329 ZX= -1.1244 XY= -2.8042 YY= 30.7275 ZY= -0.8892 XZ= -2.1901 YZ= -2.1086 ZZ= 28.0702 Eigenvalues: 26.4526 30.8063 36.2585 34 H Isotropic = 31.2869 Anisotropy = 9.8034 XX= 27.4933 YX= -0.2803 ZX= -0.2131 XY= -0.5458 YY= 31.1928 ZY= -3.3402 XZ= -0.3840 YZ= -5.0394 ZZ= 35.1745 Eigenvalues: 27.2875 28.7507 37.8225 35 H Isotropic = 31.0477 Anisotropy = 5.1172 XX= 28.3797 YX= 1.8780 ZX= 0.4466 XY= 2.9677 YY= 32.9373 ZY= 1.2435 XZ= 0.5010 YZ= 0.7824 ZZ= 31.8262 Eigenvalues: 27.3321 31.3519 34.4592 36 C Isotropic = 60.8394 Anisotropy = 99.4828 XX= 0.0986 YX= 7.0830 ZX= 0.8326 XY= -2.0790 YY= 58.8844 ZY= -17.7161 XZ= -7.7740 YZ= -13.1906 ZZ= 123.5353 Eigenvalues: -0.0739 55.4309 127.1613 37 C Isotropic = 56.9810 Anisotropy = 135.4382 XX= 0.6672 YX= -12.4355 ZX= -4.8366 XY= -13.4368 YY= 30.4900 ZY= -29.1370 XZ= -4.7560 YZ= -29.9400 ZZ= 139.7859 Eigenvalues: -5.8625 29.5324 147.2732 38 S Isotropic = 338.3594 Anisotropy = 89.5831 XX= 371.7021 YX= -32.9593 ZX= -3.9764 XY= -77.3517 YY= 280.8846 ZY= -27.5213 XZ= -19.5116 YZ= -36.6772 ZZ= 362.4915 Eigenvalues: 244.9839 372.0128 398.0815 39 C Isotropic = 47.8620 Anisotropy = 111.6098 XX= -6.8629 YX= 8.5243 ZX= -0.3620 XY= 16.2550 YY= 33.1336 ZY= -21.7552 XZ= 4.6433 YZ= -20.2484 ZZ= 117.3154 Eigenvalues: -10.8975 32.2149 122.2686 40 C Isotropic = 72.6962 Anisotropy = 113.6185 XX= 47.7070 YX= 20.6213 ZX= 2.8173 XY= 17.2122 YY= 28.3895 ZY= -28.9875 XZ= 5.4498 YZ= -26.6623 ZZ= 141.9922 Eigenvalues: 11.5674 58.0793 148.4419 41 H Isotropic = 22.6578 Anisotropy = 9.1731 XX= 28.7090 YX= -0.4412 ZX= -0.2250 XY= 1.5547 YY= 23.8571 ZY= 2.1079 XZ= -0.0018 YZ= 2.0475 ZZ= 15.4075 Eigenvalues: 14.9202 24.2802 28.7732 42 C Isotropic = 50.6121 Anisotropy = 93.6564 XX= 4.0990 YX= 10.5204 ZX= 2.7303 XY= 16.0682 YY= 44.2887 ZY= -25.4355 XZ= 7.4492 YZ= -25.9522 ZZ= 103.4486 Eigenvalues: -1.5005 40.2871 113.0497 43 C Isotropic = 79.8867 Anisotropy = 106.3875 XX= 48.0602 YX= 23.8092 ZX= 8.6718 XY= 17.5007 YY= 54.9675 ZY= -36.1769 XZ= 0.9183 YZ= -37.2943 ZZ= 136.6323 Eigenvalues: 23.1325 65.7159 150.8117 44 C Isotropic = 53.5589 Anisotropy = 91.2504 XX= 11.5591 YX= -1.2121 ZX= -1.0109 XY= 3.8817 YY= 41.5915 ZY= -26.3419 XZ= -15.6928 YZ= -15.8863 ZZ= 107.5260 Eigenvalues: 10.8286 35.4556 114.3925 45 S Isotropic = 361.2218 Anisotropy = 119.2381 XX= 429.1218 YX= -37.2115 ZX= -9.8149 XY= -35.2875 YY= 271.8712 ZY= -51.3063 XZ= -39.4981 YZ= -67.6548 ZZ= 382.6723 Eigenvalues: 236.3424 406.6091 440.7139 46 C Isotropic = 47.6385 Anisotropy = 97.7239 XX= -2.8831 YX= 11.2721 ZX= 1.7504 XY= 18.5648 YY= 42.0252 ZY= -24.3627 XZ= 0.3321 YZ= -25.7007 ZZ= 103.7735 Eigenvalues: -8.0544 38.1822 112.7878 47 C Isotropic = 80.8514 Anisotropy = 105.0592 XX= 48.7794 YX= 26.2618 ZX= 5.7232 XY= 13.1191 YY= 52.7489 ZY= -32.4853 XZ= 13.6503 YZ= -29.3545 ZZ= 141.0259 Eigenvalues: 23.9660 67.6973 150.8908 48 C Isotropic = 51.1765 Anisotropy = 112.8528 XX= -4.5150 YX= 9.0049 ZX= 7.1364 XY= 5.4578 YY= 66.6915 ZY= -46.0768 XZ= 8.4513 YZ= -45.3864 ZZ= 91.3530 Eigenvalues: -7.3544 34.4721 126.4117 49 C Isotropic = 51.6640 Anisotropy = 93.4574 XX= 7.3197 YX= -0.1621 ZX= -1.4848 XY= -3.3835 YY= 43.1117 ZY= -25.1529 XZ= 6.3661 YZ= -26.2409 ZZ= 104.5606 Eigenvalues: 7.2148 33.8083 113.9690 50 H Isotropic = 25.2498 Anisotropy = 8.5996 XX= 30.7722 YX= 1.2394 ZX= 1.0961 XY= -0.0273 YY= 25.2622 ZY= 2.2156 XZ= 0.8064 YZ= 2.8444 ZZ= 19.7149 Eigenvalues: 18.6971 26.0694 30.9829 51 H Isotropic = 25.2557 Anisotropy = 7.3318 XX= 29.5688 YX= 1.7566 ZX= 0.3759 XY= 1.0961 YY= 26.2855 ZY= 1.7353 XZ= -0.2192 YZ= 1.4850 ZZ= 19.9129 Eigenvalues: 19.5225 26.1010 30.1436 52 S Isotropic = 359.7050 Anisotropy = 112.6565 XX= 426.1031 YX= -31.7499 ZX= -11.3983 XY= -46.3983 YY= 257.5867 ZY= -55.6131 XZ= -7.2904 YZ= -43.0232 ZZ= 395.4253 Eigenvalues: 233.4270 410.8788 434.8094 53 C Isotropic = 57.8802 Anisotropy = 110.7723 XX= 4.0769 YX= 18.8739 ZX= -28.5216 XY= 18.8906 YY= 61.5779 ZY= -33.9312 XZ= -24.1184 YZ= -28.5306 ZZ= 107.9857 Eigenvalues: -4.4211 46.3332 131.7284 54 C Isotropic = 59.4615 Anisotropy = 141.0540 XX= 9.8530 YX= 3.8690 ZX= -43.5820 XY= 4.8385 YY= 52.5045 ZY= -50.9877 XZ= -42.4869 YZ= -45.9817 ZZ= 116.0270 Eigenvalues: -8.6310 33.5180 153.4975 55 C Isotropic = 69.7252 Anisotropy = 129.9922 XX= 36.0242 YX= 45.7232 ZX= -14.9950 XY= 33.1952 YY= 47.0568 ZY= -47.6373 XZ= -24.0099 YZ= -41.8568 ZZ= 126.0946 Eigenvalues: -0.4490 53.2379 156.3867 56 H Isotropic = 22.8812 Anisotropy = 6.7914 XX= 27.3829 YX= -1.0860 ZX= -0.5371 XY= 0.8069 YY= 23.9138 ZY= 2.9531 XZ= -0.0300 YZ= 2.7296 ZZ= 17.3468 Eigenvalues: 16.2838 24.9508 27.4088 57 C Isotropic = 62.1573 Anisotropy = 125.2381 XX= -8.2984 YX= 23.9415 ZX= -36.9858 XY= 32.4383 YY= 75.9493 ZY= -26.9790 XZ= -32.6355 YZ= -30.2283 ZZ= 118.8208 Eigenvalues: -21.7660 62.5884 145.6493 58 H Isotropic = 25.2402 Anisotropy = 3.8616 XX= 26.1043 YX= 0.2366 ZX= 1.2230 XY= -0.7763 YY= 26.6836 ZY= 2.1365 XZ= 0.5720 YZ= 2.5289 ZZ= 22.9328 Eigenvalues: 21.6236 26.2825 27.8146 59 S Isotropic = 320.6087 Anisotropy = 132.8669 XX= 327.0067 YX= -22.8456 ZX= -24.0026 XY= -48.3716 YY= 282.7918 ZY= -79.6139 XZ= -9.2968 YZ= -89.3253 ZZ= 352.0275 Eigenvalues: 212.8779 339.7615 409.1866 60 H Isotropic = 25.1322 Anisotropy = 4.4159 XX= 27.0615 YX= -2.6116 ZX= 0.3735 XY= -0.4596 YY= 25.7313 ZY= 1.5724 XZ= 1.5700 YZ= 0.7518 ZZ= 22.6039 Eigenvalues: 21.8192 25.5013 28.0762 61 C Isotropic = 73.2641 Anisotropy = 115.1440 XX= 42.5511 YX= 20.8977 ZX= 18.0690 XY= 22.1617 YY= 75.5703 ZY= -58.8701 XZ= 4.2060 YZ= -60.6729 ZZ= 101.6707 Eigenvalues: 10.0110 59.7544 150.0267 62 C Isotropic = 70.0777 Anisotropy = 123.7675 XX= 8.0313 YX= -22.3548 ZX= -18.2128 XY= -7.4052 YY= 89.8711 ZY= -48.3258 XZ= -9.6374 YZ= -52.1365 ZZ= 112.3307 Eigenvalues: -0.2603 57.9041 152.5894 63 C Isotropic = 66.0412 Anisotropy = 120.8054 XX= -11.5024 YX= 16.3821 ZX= 10.7713 XY= 2.4747 YY= 100.2768 ZY= -34.7743 XZ= 17.3050 YZ= -48.0369 ZZ= 109.3493 Eigenvalues: -15.0449 66.5904 146.5782 64 S Isotropic = 319.0870 Anisotropy = 112.1310 XX= 371.4607 YX= -13.4364 ZX= -13.3227 XY= -50.3642 YY= 260.1119 ZY= -92.2202 XZ= 4.0053 YZ= -75.0670 ZZ= 325.6883 Eigenvalues: 198.1828 365.2372 393.8410 65 C Isotropic = 36.3124 Anisotropy = 76.4750 XX= -26.3342 YX= -36.5025 ZX= -10.3754 XY= -30.3636 YY= 51.4165 ZY= -11.7689 XZ= -12.1393 YZ= -10.4198 ZZ= 83.8550 Eigenvalues: -40.4103 62.0519 87.2958 66 H Isotropic = 25.2912 Anisotropy = 7.0803 XX= 28.6619 YX= 1.7357 ZX= 1.9565 XY= 0.3767 YY= 24.2102 ZY= 2.6272 XZ= 1.8628 YZ= 3.6419 ZZ= 23.0017 Eigenvalues: 20.3304 25.5318 30.0114 67 H Isotropic = 25.4686 Anisotropy = 3.9667 XX= 26.3595 YX= -0.1609 ZX= -0.0446 XY= 1.2858 YY= 26.0376 ZY= 2.8643 XZ= 0.6368 YZ= 2.4895 ZZ= 24.0086 Eigenvalues: 22.1590 26.1336 28.1131 68 H Isotropic = 25.3946 Anisotropy = 4.2451 XX= 28.1707 YX= 1.0621 ZX= 0.8563 XY= -1.5637 YY= 24.9376 ZY= 1.9371 XZ= 0.1670 YZ= 1.2507 ZZ= 23.0753 Eigenvalues: 22.1072 25.8519 28.2246 69 H Isotropic = 25.3565 Anisotropy = 7.5116 XX= 29.9380 YX= 1.6793 ZX= 0.3764 XY= 0.9003 YY= 26.2167 ZY= 2.6959 XZ= -0.7198 YZ= 1.5241 ZZ= 19.9147 Eigenvalues: 19.2458 26.4594 30.3642 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -88.92094 -88.92058 -88.92002 -88.91886 -88.91690 Alpha occ. eigenvalues -- -19.12331 -19.12290 -14.38337 -14.38233 -10.28959 Alpha occ. eigenvalues -- -10.28917 -10.26596 -10.26304 -10.24579 -10.24552 Alpha occ. eigenvalues -- -10.24484 -10.23975 -10.23811 -10.23549 -10.23398 Alpha occ. eigenvalues -- -10.23295 -10.22684 -10.22464 -10.22410 -10.22260 Alpha occ. eigenvalues -- -10.21666 -10.21366 -10.20414 -10.20380 -10.20318 Alpha occ. eigenvalues -- -10.20074 -10.19945 -10.19708 -10.19342 -10.18976 Alpha occ. eigenvalues -- -10.18517 -10.18425 -10.17564 -10.17067 -10.17067 Alpha occ. eigenvalues -- -10.16561 -7.98155 -7.98109 -7.98055 -7.97960 Alpha occ. eigenvalues -- -7.97804 -5.94591 -5.94555 -5.94500 -5.94376 Alpha occ. eigenvalues -- -5.94219 -5.94218 -5.94197 -5.94143 -5.94002 Alpha occ. eigenvalues -- -5.93847 -5.93805 -5.93725 -5.93671 -5.93652 Alpha occ. eigenvalues -- -5.93488 -1.04095 -1.03586 -0.96947 -0.95962 Alpha occ. eigenvalues -- -0.92009 -0.89676 -0.88796 -0.88707 -0.85184 Alpha occ. eigenvalues -- -0.83944 -0.80926 -0.78653 -0.78110 -0.77660 Alpha occ. eigenvalues -- -0.76946 -0.75643 -0.74726 -0.74333 -0.74204 Alpha occ. eigenvalues -- -0.72709 -0.71653 -0.71321 -0.68874 -0.68325 Alpha occ. eigenvalues -- -0.67878 -0.67623 -0.66568 -0.62697 -0.60860 Alpha occ. eigenvalues -- -0.60109 -0.59177 -0.58127 -0.57609 -0.56971 Alpha occ. eigenvalues -- -0.56435 -0.55308 -0.54839 -0.54531 -0.53362 Alpha occ. eigenvalues -- -0.53330 -0.52247 -0.52107 -0.50783 -0.49612 Alpha occ. eigenvalues -- -0.49034 -0.48707 -0.47451 -0.46632 -0.46436 Alpha occ. eigenvalues -- -0.45217 -0.45095 -0.44016 -0.43656 -0.43364 Alpha occ. eigenvalues -- -0.43072 -0.42764 -0.42684 -0.41867 -0.41545 Alpha occ. eigenvalues -- -0.41465 -0.40971 -0.40635 -0.40491 -0.40365 Alpha occ. eigenvalues -- -0.40211 -0.39958 -0.39759 -0.39587 -0.39462 Alpha occ. eigenvalues -- -0.38886 -0.38813 -0.38595 -0.38058 -0.37722 Alpha occ. eigenvalues -- -0.37635 -0.37565 -0.36909 -0.36792 -0.35684 Alpha occ. eigenvalues -- -0.35346 -0.35020 -0.34909 -0.34672 -0.34389 Alpha occ. eigenvalues -- -0.34108 -0.33575 -0.32988 -0.32932 -0.32575 Alpha occ. eigenvalues -- -0.32170 -0.31815 -0.29537 -0.28061 -0.26785 Alpha occ. eigenvalues -- -0.26478 -0.26113 -0.25954 -0.25433 -0.24839 Alpha occ. eigenvalues -- -0.24313 -0.24172 -0.23937 -0.20325 -0.17671 Alpha virt. eigenvalues -- -0.09809 -0.06482 -0.03942 -0.01616 0.00289 Alpha virt. eigenvalues -- 0.00742 0.01214 0.01425 0.01706 0.02138 Alpha virt. eigenvalues -- 0.02479 0.04230 0.05125 0.06210 0.06440 Alpha virt. eigenvalues -- 0.06801 0.07792 0.08144 0.08450 0.09095 Alpha virt. eigenvalues -- 0.09191 0.09646 0.09927 0.10645 0.11637 Alpha virt. eigenvalues -- 0.12377 0.12906 0.13486 0.13774 0.14385 Alpha virt. eigenvalues -- 0.14516 0.14847 0.14937 0.15074 0.15556 Alpha virt. eigenvalues -- 0.15662 0.15948 0.16104 0.16495 0.17149 Alpha virt. eigenvalues -- 0.17172 0.17666 0.17790 0.17839 0.18050 Alpha virt. eigenvalues -- 0.18447 0.18614 0.19100 0.19430 0.19665 Alpha virt. eigenvalues -- 0.19986 0.20195 0.20683 0.21200 0.21727 Alpha virt. eigenvalues -- 0.21878 0.22240 0.22788 0.23009 0.23265 Alpha virt. eigenvalues -- 0.23458 0.23880 0.24198 0.25120 0.25518 Alpha virt. eigenvalues -- 0.25690 0.26430 0.26859 0.26954 0.27289 Alpha virt. eigenvalues -- 0.28438 0.29161 0.29588 0.29635 0.30291 Alpha virt. eigenvalues -- 0.30583 0.32264 0.32877 0.33339 0.33841 Alpha virt. eigenvalues -- 0.34513 0.34786 0.35537 0.35720 0.36202 Alpha virt. eigenvalues -- 0.36431 0.37425 0.37609 0.37964 0.38974 Alpha virt. eigenvalues -- 0.39388 0.40001 0.40651 0.40953 0.41646 Alpha virt. eigenvalues -- 0.42572 0.42693 0.43709 0.44446 0.44640 Alpha virt. eigenvalues -- 0.45239 0.46001 0.46553 0.46772 0.47503 Alpha virt. eigenvalues -- 0.48140 0.48811 0.49468 0.50009 0.50480 Alpha virt. eigenvalues -- 0.50835 0.51360 0.51566 0.51843 0.52281 Alpha virt. eigenvalues -- 0.52457 0.52733 0.53321 0.53576 0.54018 Alpha virt. eigenvalues -- 0.54322 0.54600 0.54900 0.55184 0.55672 Alpha virt. eigenvalues -- 0.55845 0.56638 0.56860 0.57857 0.58000 Alpha virt. eigenvalues -- 0.58104 0.58864 0.59002 0.59173 0.59568 Alpha virt. eigenvalues -- 0.59840 0.60109 0.60249 0.60581 0.60808 Alpha virt. eigenvalues -- 0.61618 0.61953 0.62646 0.63131 0.63402 Alpha virt. eigenvalues -- 0.63534 0.64495 0.64747 0.65079 0.65397 Alpha virt. eigenvalues -- 0.66343 0.66697 0.67127 0.67825 0.68386 Alpha virt. eigenvalues -- 0.69121 0.69500 0.70498 0.70857 0.70977 Alpha virt. eigenvalues -- 0.71318 0.71418 0.72216 0.72400 0.72801 Alpha virt. eigenvalues -- 0.73275 0.73539 0.73720 0.75764 0.76149 Alpha virt. eigenvalues -- 0.76386 0.77129 0.77425 0.77953 0.78229 Alpha virt. eigenvalues -- 0.78771 0.79422 0.79706 0.79822 0.80561 Alpha virt. eigenvalues -- 0.80922 0.81239 0.81296 0.81615 0.82255 Alpha virt. eigenvalues -- 0.82310 0.82532 0.82800 0.83009 0.83310 Alpha virt. eigenvalues -- 0.83783 0.84239 0.84819 0.84997 0.85606 Alpha virt. eigenvalues -- 0.85822 0.86251 0.86548 0.86817 0.87103 Alpha virt. eigenvalues -- 0.87668 0.87786 0.88404 0.88912 0.89373 Alpha virt. eigenvalues -- 0.89540 0.89974 0.90364 0.90908 0.91015 Alpha virt. eigenvalues -- 0.91395 0.91688 0.92322 0.92668 0.93049 Alpha virt. eigenvalues -- 0.93147 0.93672 0.93785 0.93937 0.94443 Alpha virt. eigenvalues -- 0.94570 0.94751 0.95545 0.95872 0.96555 Alpha virt. eigenvalues -- 0.96691 0.97597 0.97944 0.98462 0.98598 Alpha virt. eigenvalues -- 0.99034 0.99820 1.00026 1.00553 1.00764 Alpha virt. eigenvalues -- 1.01165 1.01386 1.01559 1.02101 1.02246 Alpha virt. eigenvalues -- 1.02674 1.03100 1.03474 1.03662 1.04651 Alpha virt. eigenvalues -- 1.04736 1.05574 1.05932 1.06957 1.07400 Alpha virt. eigenvalues -- 1.07668 1.08298 1.09005 1.09657 1.10401 Alpha virt. eigenvalues -- 1.10859 1.11713 1.12458 1.13230 1.14821 Alpha virt. eigenvalues -- 1.15437 1.15673 1.16343 1.17488 1.18433 Alpha virt. eigenvalues -- 1.21076 1.21736 1.22458 1.22977 1.24637 Alpha virt. eigenvalues -- 1.25065 1.25201 1.26172 1.27271 1.28278 Alpha virt. eigenvalues -- 1.29081 1.29613 1.30216 1.31556 1.31883 Alpha virt. eigenvalues -- 1.32440 1.33446 1.33906 1.34699 1.35114 Alpha virt. eigenvalues -- 1.35764 1.36674 1.37128 1.37380 1.37907 Alpha virt. eigenvalues -- 1.39244 1.39847 1.40199 1.41841 1.41987 Alpha virt. eigenvalues -- 1.42322 1.43756 1.44340 1.44696 1.45091 Alpha virt. eigenvalues -- 1.46098 1.46275 1.48281 1.48764 1.49169 Alpha virt. eigenvalues -- 1.49682 1.51363 1.51828 1.52030 1.53060 Alpha virt. eigenvalues -- 1.54065 1.55100 1.56348 1.56587 1.56910 Alpha virt. eigenvalues -- 1.58795 1.60241 1.60773 1.61827 1.63820 Alpha virt. eigenvalues -- 1.64650 1.66083 1.67064 1.68023 1.68669 Alpha virt. eigenvalues -- 1.69997 1.70367 1.70938 1.71995 1.73591 Alpha virt. eigenvalues -- 1.73831 1.75387 1.76375 1.76619 1.77500 Alpha virt. eigenvalues -- 1.77988 1.78381 1.79090 1.79540 1.79631 Alpha virt. eigenvalues -- 1.80141 1.81093 1.81764 1.82841 1.83165 Alpha virt. eigenvalues -- 1.83547 1.84759 1.86167 1.86377 1.86442 Alpha virt. eigenvalues -- 1.86839 1.87703 1.88417 1.89497 1.90420 Alpha virt. eigenvalues -- 1.91201 1.91577 1.92265 1.92642 1.92862 Alpha virt. eigenvalues -- 1.94356 1.94778 1.95285 1.95956 1.96441 Alpha virt. eigenvalues -- 1.97125 1.98264 1.98753 1.99345 1.99696 Alpha virt. eigenvalues -- 2.00718 2.01688 2.02327 2.03126 2.03914 Alpha virt. eigenvalues -- 2.04384 2.05908 2.06834 2.07244 2.08590 Alpha virt. eigenvalues -- 2.09815 2.10509 2.11008 2.11450 2.11706 Alpha virt. eigenvalues -- 2.12442 2.12986 2.13517 2.14023 2.14283 Alpha virt. eigenvalues -- 2.15490 2.15811 2.17642 2.18135 2.18621 Alpha virt. eigenvalues -- 2.19577 2.20025 2.20456 2.21865 2.22691 Alpha virt. eigenvalues -- 2.23193 2.23453 2.24530 2.24653 2.24792 Alpha virt. eigenvalues -- 2.25002 2.25078 2.25825 2.26527 2.27251 Alpha virt. eigenvalues -- 2.27703 2.28204 2.28658 2.29802 2.31026 Alpha virt. eigenvalues -- 2.31427 2.32482 2.32989 2.33728 2.35991 Alpha virt. eigenvalues -- 2.36560 2.37090 2.38001 2.38173 2.39040 Alpha virt. eigenvalues -- 2.41192 2.42305 2.43138 2.43765 2.45147 Alpha virt. eigenvalues -- 2.45967 2.47351 2.48176 2.48432 2.48692 Alpha virt. eigenvalues -- 2.49010 2.49651 2.49899 2.51164 2.51491 Alpha virt. eigenvalues -- 2.54248 2.54696 2.55756 2.57074 2.58711 Alpha virt. eigenvalues -- 2.60358 2.61759 2.62457 2.63530 2.64236 Alpha virt. eigenvalues -- 2.66514 2.67883 2.69396 2.70222 2.70695 Alpha virt. eigenvalues -- 2.72768 2.74284 2.75700 2.77340 2.78251 Alpha virt. eigenvalues -- 2.79111 2.80008 2.80914 2.84292 2.86910 Alpha virt. eigenvalues -- 2.87555 2.88620 2.90535 2.92518 2.95037 Alpha virt. eigenvalues -- 2.96957 2.97843 2.99183 3.00928 3.03760 Alpha virt. eigenvalues -- 3.04273 3.05033 3.08271 3.09683 3.12975 Alpha virt. eigenvalues -- 3.15282 3.23957 3.24396 3.31318 3.44610 Alpha virt. eigenvalues -- 3.93570 3.94169 3.94749 3.95085 3.96303 Alpha virt. eigenvalues -- 4.05402 4.05745 4.07279 4.08163 4.08732 Alpha virt. eigenvalues -- 4.10323 4.10908 4.11658 4.11960 4.12808 Alpha virt. eigenvalues -- 4.13859 4.14616 4.15487 4.20766 4.23972 Alpha virt. eigenvalues -- 4.24573 4.25531 4.29478 4.29972 4.30358 Alpha virt. eigenvalues -- 4.31184 4.37575 4.40532 4.40852 4.42945 Alpha virt. eigenvalues -- 4.45769 4.49153 4.53741 4.54387 4.56656 Alpha virt. eigenvalues -- 4.59774 4.62318 4.65014 4.70124 4.87600 Alpha virt. eigenvalues -- 4.96627 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.349307 2 C -0.055158 3 C -0.060628 4 N -0.596055 5 O -0.543582 6 C -0.180571 7 C -0.066550 8 H 0.185248 9 H 0.166774 10 C -0.457785 11 H 0.153014 12 H 0.143526 13 H 0.154403 14 C -0.446214 15 H 0.128671 16 H 0.148076 17 H 0.164549 18 H 0.136920 19 C 0.563798 20 N -0.605352 21 C 0.347348 22 O -0.540802 23 C -0.158237 24 C -0.081692 25 H 0.175569 26 H 0.165511 27 C -0.450323 28 H 0.148331 29 H 0.148676 30 H 0.137666 31 C -0.455865 32 H 0.163178 33 H 0.149999 34 H 0.145100 35 H 0.153702 36 C -0.194462 37 C -0.130042 38 S 0.275604 39 C -0.142021 40 C -0.166273 41 H 0.225497 42 C -0.156233 43 C -0.163141 44 C -0.120475 45 S 0.263280 46 C -0.141883 47 C -0.164043 48 C -0.158077 49 C -0.115646 50 H 0.167999 51 H 0.164327 52 S 0.269781 53 C -0.202907 54 C -0.119188 55 C -0.108064 56 H 0.209662 57 C -0.341878 58 H 0.152936 59 S 0.269833 60 H 0.179910 61 C -0.137770 62 C -0.097307 63 C -0.341085 64 S 0.269270 65 C 0.571229 66 H 0.156152 67 H 0.148208 68 H 0.178071 69 H 0.168180 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349307 2 C -0.055158 3 C -0.060628 4 N -0.596055 5 O -0.543582 6 C 0.171451 7 C 0.062121 10 C -0.006841 14 C 0.003331 19 C 0.563798 20 N -0.605352 21 C 0.347348 22 O -0.540802 23 C 0.182843 24 C 0.081486 27 C -0.015650 31 C -0.007064 36 C -0.194462 37 C 0.095456 38 S 0.275604 39 C -0.142021 40 C -0.001946 42 C -0.156233 43 C 0.004858 44 C -0.120475 45 S 0.263280 46 C -0.141883 47 C 0.004136 48 C -0.158077 49 C -0.115646 52 S 0.269781 53 C -0.202907 54 C 0.090474 55 C 0.044872 57 C -0.161969 59 S 0.269833 61 C 0.018382 62 C 0.050900 63 C -0.163014 64 S 0.269270 65 C 0.571229 Electronic spatial extent (au): = 50285.3148 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4340 Y= 0.4805 Z= 0.4212 Tot= 1.5699 Quadrupole moment (field-independent basis, Debye-Ang): XX= -204.2472 YY= -268.8844 ZZ= -277.9017 XY= 4.8644 XZ= 6.1426 YZ= 2.8494 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 46.0972 YY= -18.5400 ZZ= -27.5573 XY= 4.8644 XZ= 6.1426 YZ= 2.8494 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 147.7022 YYY= -0.5060 ZZZ= 2.4652 XYY= 6.7612 XXY= -19.2564 XXZ= -10.7982 XZZ= -22.5580 YZZ= 4.4831 YYZ= -1.4173 XYZ= 44.5108 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -48789.2433 YYYY= -6838.9838 ZZZZ= -1127.7382 XXXY= -223.9034 XXXZ= 733.4871 YYYX= 56.0695 YYYZ= 1.8648 ZZZX= -9.6598 ZZZY= 21.2306 XXYY= -11048.4104 XXZZ= -10658.5586 YYZZ= -1320.5132 XXYZ= 387.1874 YYXZ= -12.6722 ZZXY= 47.2230 N-N= 5.264170073798D+03 E-N=-1.872890497591D+04 KE= 3.466260952126D+03 1\1\GINC-DYN-191-227\SP\RB3LYP\6-31G(d)\C32H28N2O2S5\JOHN\04-Dec-2015\ 0\\# B3LYP/6-31G(d) NMR\\new config1, optimised and NMR on Mac\\0,1\C, 0,-5.58534,-0.23336,-0.11624\C,0,-4.41796,0.4879,0.13172\C,0,-3.28795, -0.34666,-0.07242\N,0,-5.19719,-1.53976,-0.41968\O,0,-3.19889,-2.70959 ,-0.7467\C,0,-6.00266,-2.75394,-0.57911\C,0,-6.33373,-3.52811,0.72196\ H,0,-5.40988,-3.4008,-1.23128\H,0,-6.92315,-2.51006,-1.11256\C,0,-7.24 526,-2.75616,1.68625\H,0,-6.75886,-1.84448,2.05261\H,0,-7.48056,-3.374 79,2.56019\H,0,-8.19056,-2.46705,1.21582\C,0,-5.08122,-4.0393,1.44978\ H,0,-6.89328,-4.40766,0.3672\H,0,-4.50746,-3.21196,1.88333\H,0,-4.4134 9,-4.58556,0.77776\H,0,-5.3703,-4.70428,2.2721\C,0,-3.94724,1.81266,0. 46666\N,0,-2.51933,1.70504,0.41294\C,0,-2.1167,0.40408,0.09506\O,0,-4. 51384,2.85698,0.78288\C,0,-1.74041,2.89995,0.73987\C,0,-1.7141,3.96456 ,-0.37826\H,0,-2.21216,3.33905,1.62487\H,0,-0.72984,2.60555,1.02686\C, 0,-0.97181,5.20816,0.13209\H,0,-1.42719,5.60187,1.04856\H,0,-0.98974,6 .0061,-0.61855\H,0,0.08093,4.98245,0.34878\C,0,-1.11184,3.45347,-1.692 57\H,0,-2.75902,4.24232,-0.56089\H,0,-0.04933,3.20635,-1.58015\H,0,-1. 19329,4.2201,-2.47185\H,0,-1.62944,2.55859,-2.05491\C,0,-0.77321,-0.09 589,-0.028\C,0,-0.45771,-1.41347,-0.3502\S,0,0.71559,0.82184,0.21393\C ,0,1.71667,-0.57868,-0.10749\C,0,0.92155,-1.67681,-0.39511\H,0,-1.2266 4,-2.15511,-0.54398\C,0,3.15278,-0.48953,-0.05917\C,0,3.93781,0.57814, 0.33906\C,0,5.31756,0.28956,0.24339\S,0,6.78566,1.17187,0.57746\C,0,7. 77192,-0.22333,0.10102\C,0,6.9901,-1.28786,-0.30117\C,0,9.21477,-0.138 1,0.16169\C,0,5.60812,-0.99255,-0.22199\H,0,3.52656,1.51796,0.68946\H, 0,1.32979,-2.65507,-0.62574\S,0,4.14361,-1.87527,-0.56081\C,0,-6.92347 ,0.31158,-0.14588\C,0,-7.28157,1.54715,0.37378\C,0,-8.63245,1.89623,0. 12611\H,0,-6.56803,2.18387,0.885\C,0,-9.30802,0.94572,-0.59325\H,0,-9. 08497,2.8207,0.46723\S,0,-8.30154,-0.40627,-0.97761\H,0,-10.33967,0.95 47,-0.91936\C,0,10.00154,0.76537,0.84614\C,0,11.3972,0.54439,0.67982\C ,0,11.67418,-0.52474,-0.12756\S,0,10.22573,-1.27696,-0.71505\C,0,-3.76 517,-1.65892,-0.44819\H,0,9.58827,1.55261,1.46783\H,0,12.16264,1.15244 ,1.14933\H,0,12.6397,-0.91759,-0.41628\H,0,7.40318,-2.23888,-0.61717\\ Version=EM64M-G09RevD.01\State=1-A\HF=-3487.1600237\RMSD=8.780e-09\Dip ole=0.5641691,0.1890394,0.1657063\Quadrupole=34.2721642,-13.7840168,-2 0.4881474,3.6165758,4.566903,2.1184734\PG=C01 [X(C32H28N2O2S5)]\\@ IF YOU GIVE EVERYONE A PIECE OF YOUR MIND, PRETTY SOON IT WILL BE ALL GONE. Job cpu time: 0 days 0 hours 29 minutes 31.8 seconds. File lengths (MBytes): RWF= 280 Int= 0 D2E= 0 Chk= 27 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 4 15:48:10 2015.