Entering Gaussian System, Link 0=g03 Input=c0001.gjf Output=c0001.log Initial command: l1.exe .\gxx.inp c0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2492. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- 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 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 18-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; -------------------- Benzenesulfonic acid -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.05995 -2.40627 -0.1534 C 0.33426 -2.34468 -0.20232 C 0.99018 -1.1174 -0.10954 C 0.2451 0.05712 0.05973 C -1.15168 0.00167 0.11845 C -1.7964 -1.2299 0.0005 H 2.07477 -1.07368 -0.17543 H 0.91672 -3.2533 -0.33019 H -2.88202 -1.26888 0.03973 H -1.7186 0.91706 0.25168 H -1.56791 -3.36275 -0.23812 S 1.14181 1.59117 0.2459 O -0.04984 2.74478 -0.08842 H -0.06221 2.86146 -1.05517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.059946 -2.406274 -0.153401 2 6 0 0.334257 -2.344677 -0.202317 3 6 0 0.990175 -1.117398 -0.109544 4 6 0 0.245095 0.057115 0.059728 5 6 0 -1.151684 0.001667 0.118449 6 6 0 -1.796401 -1.229898 0.000497 7 1 0 2.074773 -1.073683 -0.175427 8 1 0 0.916715 -3.253304 -0.330192 9 1 0 -2.882022 -1.268883 0.039727 10 1 0 -1.718596 0.917059 0.251680 11 1 0 -1.567906 -3.362745 -0.238123 12 16 0 1.141811 1.591165 0.245898 13 8 0 -0.049839 2.744780 -0.088418 14 1 0 -0.062207 2.861463 -1.055172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396421 0.000000 3 C 2.422008 1.394651 0.000000 4 C 2.795862 2.417690 1.401170 0.000000 5 C 2.424974 2.795755 2.427313 1.399112 0.000000 6 C 1.396392 2.413207 2.791016 2.414046 1.395108 7 H 3.406281 2.155353 1.087476 2.163729 3.413615 8 H 2.157755 1.086836 2.148529 3.400292 3.882576 9 H 2.156598 3.400054 3.878033 3.396694 2.148154 10 H 3.412104 3.880624 3.406896 2.152309 1.084934 11 H 1.086296 2.157769 3.406156 3.882156 3.408762 12 S 4.581124 4.042758 2.735991 1.786636 2.793361 13 O 5.249561 5.105201 3.999811 2.707854 2.963363 14 H 5.436701 5.290410 4.222919 3.033447 3.277617 6 7 8 9 10 6 C 0.000000 7 H 3.878316 0.000000 8 H 3.400665 2.473014 0.000000 9 H 1.087029 4.965300 4.301763 0.000000 10 H 2.163001 4.305244 4.967431 2.485323 0.000000 11 H 2.158283 4.302656 2.488734 2.487641 4.310376 12 S 4.080650 2.854707 4.883792 4.941013 2.938772 13 O 4.342401 4.370607 6.080271 4.913977 2.498195 14 H 4.567395 4.563552 6.234922 5.119562 2.869179 11 12 13 14 11 H 0.000000 12 S 5.667280 0.000000 13 O 6.295141 1.691929 0.000000 14 H 6.455653 2.180848 0.973849 0.000000 Stoichiometry C6H6OS Framework group C1[X(C6H6OS)] Deg. of freedom 36 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 2.616207 0.301415 0.042213 2 6 0 2.147790 -1.012252 0.111884 3 6 0 0.778769 -1.276150 0.077349 4 6 0 -0.129425 -0.217298 -0.054150 5 6 0 0.333468 1.100642 -0.133403 6 6 0 1.704340 1.352588 -0.073737 7 1 0 0.419565 -2.299321 0.159184 8 1 0 2.848470 -1.837182 0.210620 9 1 0 2.060464 2.378151 -0.128765 10 1 0 -0.378487 1.912717 -0.237011 11 1 0 3.682717 0.504009 0.081579 12 16 0 -1.866316 -0.620614 -0.166453 13 8 0 -2.601320 0.858988 0.198473 14 1 0 -2.668005 0.905891 1.168903 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3253400 1.1545871 0.9232272 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 4.943914682173 0.569592104572 0.079771783262 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 4.943914682173 0.569592104572 0.079771783262 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 4.943914682173 0.569592104572 0.079771783262 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 4.943914682173 0.569592104572 0.079771783262 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 4.058734049897 -1.912879126167 0.211430621104 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 4.058734049897 -1.912879126167 0.211430621104 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 4.058734049897 -1.912879126167 0.211430621104 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 4.058734049897 -1.912879126167 0.211430621104 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.471660961113 -2.411574392717 0.146168769994 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.471660961113 -2.411574392717 0.146168769994 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.471660961113 -2.411574392717 0.146168769994 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.471660961113 -2.411574392717 0.146168769994 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -0.244577632663 -0.410633196209 -0.102328060330 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -0.244577632663 -0.410633196209 -0.102328060330 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -0.244577632663 -0.410633196209 -0.102328060330 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -0.244577632663 -0.410633196209 -0.102328060330 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 0.630163712183 2.079911200541 -0.252095450055 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 0.630163712183 2.079911200541 -0.252095450055 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 0.630163712183 2.079911200541 -0.252095450055 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 0.630163712183 2.079911200541 -0.252095450055 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 3.220735764142 2.556019970834 -0.139342556048 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 3.220735764142 2.556019970834 -0.139342556048 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 3.220735764142 2.556019970834 -0.139342556048 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 3.220735764142 2.556019970834 -0.139342556048 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 0.792863066952 -4.345087798064 0.300814617222 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 0.792863066952 -4.345087798064 0.300814617222 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 5.382828098078 -3.471771556948 0.398013759253 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 5.382828098078 -3.471771556948 0.398013759253 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 3.893711946383 4.494053535024 -0.243330115163 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 3.893711946383 4.494053535024 -0.243330115163 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.715237576501 3.614510994581 -0.447886224569 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -0.715237576501 3.614510994581 -0.447886224569 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 6.959326876681 0.952439115626 0.154162148788 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 6.959326876681 0.952439115626 0.154162148788 0.1612777588D+00 0.1000000000D+01 Atom S12 Shell 35 S 6 bf 101 - 101 -3.526826354299 -1.172791288730 -0.314549785464 0.2191710000D+05 0.1869240849D-02 0.3301490000D+04 0.1423030646D-01 0.7541460000D+03 0.6969623166D-01 0.2127110000D+03 0.2384871083D+00 0.6798960000D+02 0.4833072195D+00 0.2305150000D+02 0.3380741536D+00 Atom S12 Shell 36 SP 6 bf 102 - 105 -3.526826354299 -1.172791288730 -0.314549785464 0.4237350000D+03 -0.2376770499D-02 0.4061009982D-02 0.1007100000D+03 -0.3169300665D-01 0.3068129986D-01 0.3215990000D+02 -0.1133170238D+00 0.1304519994D+00 0.1180790000D+02 0.5609001177D-01 0.3272049985D+00 0.4631100000D+01 0.5922551243D+00 0.4528509980D+00 0.1870250000D+01 0.4550060955D+00 0.2560419989D+00 Atom S12 Shell 37 SP 3 bf 106 - 109 -3.526826354299 -1.172791288730 -0.314549785464 0.2615840000D+01 -0.2503731142D+00 -0.1451048955D-01 0.9221670000D+00 0.6695676310D-01 0.3102627765D+00 0.3412870000D+00 0.1054506269D+01 0.7544824565D+00 Atom S12 Shell 38 SP 1 bf 110 - 113 -3.526826354299 -1.172791288730 -0.314549785464 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S12 Shell 39 D 1 bf 114 - 119 -3.526826354299 -1.172791288730 -0.314549785464 0.6500000000D+00 0.1000000000D+01 Atom O13 Shell 40 S 6 bf 120 - 120 -4.915782597947 1.623251472636 0.375060530387 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O13 Shell 41 SP 3 bf 121 - 124 -4.915782597947 1.623251472636 0.375060530387 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O13 Shell 42 SP 1 bf 125 - 128 -4.915782597947 1.623251472636 0.375060530387 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O13 Shell 43 D 1 bf 129 - 134 -4.915782597947 1.623251472636 0.375060530387 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 44 S 3 bf 135 - 135 -5.041799180302 1.711885183239 2.208907491242 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 45 S 1 bf 136 - 136 -5.041799180302 1.711885183239 2.208907491242 0.1612777588D+00 0.1000000000D+01 There are 136 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 136 basis functions, 272 primitive gaussians, 136 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 404.2299916182 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess 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) 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) The electronic state of the initial guess is 1-A. 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(RB+HF-LYP) = -705.627915035 A.U. after 15 cycles Convg = 0.5680D-08 -V/T = 2.0061 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 136 NOA= 33 NOB= 33 NVA= 103 NVB= 103 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 45 IRICut= 45 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 45 degrees of freedom in the 1st order CPHF. 42 vectors were produced by pass 0. AX will form 42 AO Fock derivatives at one time. 42 vectors were produced by pass 1. 42 vectors were produced by pass 2. 42 vectors were produced by pass 3. 42 vectors were produced by pass 4. 37 vectors were produced by pass 5. 4 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.25D-15 Conv= 1.00D-12. Inverted reduced A of dimension 252 with in-core refinement. Isotropic polarizability for W= 0.000000 78.11 Bohr**3. End of Minotr Frequency-dependent properties file 721 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.92747 -19.19165 -10.22318 -10.19836 -10.19623 Alpha occ. eigenvalues -- -10.19542 -10.19386 -10.19146 -7.98304 -5.95076 Alpha occ. eigenvalues -- -5.94409 -5.93634 -1.04086 -0.86128 -0.77636 Alpha occ. eigenvalues -- -0.74954 -0.69318 -0.61090 -0.59200 -0.52883 Alpha occ. eigenvalues -- -0.49831 -0.45642 -0.45074 -0.42884 -0.42293 Alpha occ. eigenvalues -- -0.39621 -0.36973 -0.35960 -0.34986 -0.30242 Alpha occ. eigenvalues -- -0.28630 -0.25504 -0.21520 Alpha virt. eigenvalues -- -0.02719 -0.00553 0.00422 0.06069 0.09654 Alpha virt. eigenvalues -- 0.11289 0.13996 0.15268 0.16246 0.18350 Alpha virt. eigenvalues -- 0.19276 0.26519 0.29215 0.29400 0.30002 Alpha virt. eigenvalues -- 0.34129 0.36555 0.37464 0.38967 0.47264 Alpha virt. eigenvalues -- 0.52489 0.53783 0.55839 0.56747 0.58458 Alpha virt. eigenvalues -- 0.59029 0.59558 0.59855 0.60777 0.61824 Alpha virt. eigenvalues -- 0.63409 0.64855 0.68305 0.71363 0.73005 Alpha virt. eigenvalues -- 0.80709 0.82885 0.84045 0.84243 0.85895 Alpha virt. eigenvalues -- 0.86834 0.89392 0.91479 0.91689 0.93669 Alpha virt. eigenvalues -- 0.94514 0.98826 1.00746 1.01837 1.06391 Alpha virt. eigenvalues -- 1.09293 1.12416 1.13275 1.17237 1.23322 Alpha virt. eigenvalues -- 1.25070 1.29989 1.37762 1.40650 1.42140 Alpha virt. eigenvalues -- 1.45638 1.47527 1.48696 1.50733 1.55928 Alpha virt. eigenvalues -- 1.73264 1.75909 1.78782 1.81798 1.82807 Alpha virt. eigenvalues -- 1.88252 1.89294 1.97059 1.97333 2.06919 Alpha virt. eigenvalues -- 2.08242 2.13953 2.14253 2.14655 2.15731 Alpha virt. eigenvalues -- 2.28531 2.29331 2.30268 2.31431 2.47747 Alpha virt. eigenvalues -- 2.53475 2.57520 2.64347 2.66888 2.71059 Alpha virt. eigenvalues -- 2.72650 2.74389 2.77000 3.01837 3.37398 Alpha virt. eigenvalues -- 3.62306 3.96918 4.08565 4.10999 4.13187 Alpha virt. eigenvalues -- 4.32254 4.33395 4.65620 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -88.92747 -19.19165 -10.22318 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0.01486 -0.00001 -0.00007 0.00001 -0.00003 103 2PX 0.00005 0.00004 0.00003 -0.00001 0.00001 104 2PY 0.00009 -0.00006 0.00000 -0.00001 0.00001 105 2PZ 0.00003 -0.00001 0.00000 0.00000 0.00000 106 3S -0.02416 -0.00034 -0.00015 -0.00005 -0.00009 107 3PX -0.00015 -0.00011 0.00003 0.00007 -0.00007 108 3PY -0.00012 0.00012 0.00005 0.00007 -0.00004 109 3PZ -0.00005 -0.00003 -0.00001 0.00000 -0.00001 110 4S 0.00265 -0.00088 0.00330 0.00075 -0.00017 111 4PX 0.00003 0.00037 0.00171 0.00044 0.00000 112 4PY 0.00001 -0.00080 0.00097 0.00014 -0.00012 113 4PZ 0.00002 0.00004 0.00024 0.00003 0.00000 114 5XX 0.00844 0.00013 -0.00025 0.00007 -0.00002 115 5YY 0.00848 0.00031 -0.00009 0.00003 -0.00005 116 5ZZ 0.00849 0.00015 -0.00020 -0.00002 -0.00004 117 5XY 0.00000 -0.00015 -0.00006 0.00003 -0.00003 118 5XZ 0.00000 -0.00004 -0.00003 0.00001 0.00000 119 5YZ -0.00002 0.00008 0.00005 0.00000 0.00000 120 13 O 1S -0.00001 0.99283 0.00003 -0.00001 0.00000 121 2S 0.00002 0.02605 0.00012 -0.00006 0.00000 122 2PX 0.00001 0.00028 0.00001 -0.00001 0.00000 123 2PY -0.00003 -0.00065 0.00000 0.00001 0.00000 124 2PZ -0.00003 0.00079 -0.00004 0.00000 0.00000 125 3S 0.00030 0.01066 -0.00077 0.00020 0.00001 126 3PX 0.00008 0.00015 -0.00028 0.00005 -0.00004 127 3PY -0.00015 -0.00006 0.00020 -0.00002 -0.00002 128 3PZ 0.00011 -0.00021 0.00023 0.00002 -0.00002 129 4XX -0.00005 -0.00784 0.00011 -0.00002 -0.00001 130 4YY -0.00012 -0.00789 0.00003 -0.00005 0.00001 131 4ZZ 0.00002 -0.00791 0.00005 -0.00006 0.00000 132 4XY 0.00005 0.00003 0.00003 -0.00001 0.00001 133 4XZ 0.00000 -0.00001 0.00001 -0.00001 0.00000 134 4YZ -0.00002 0.00000 0.00001 0.00000 0.00000 135 14 H 1S -0.00008 0.00039 -0.00004 -0.00001 0.00001 136 2S -0.00021 -0.00094 -0.00023 -0.00006 0.00001 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.19542 -10.19386 -10.19146 -7.98304 -5.95076 1 1 C 1S 0.06605 -0.02001 0.98873 0.00006 -0.00004 2 2S 0.00270 -0.00076 0.04967 0.00034 -0.00022 3 2PX 0.00025 -0.00001 -0.00027 -0.00007 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0.00013 -0.00023 -0.00040 -0.00022 -0.00018 25 4XX 0.00021 -0.00004 0.00024 0.00010 -0.00008 26 4YY 0.00027 -0.00005 0.00012 0.00001 0.00001 27 4ZZ 0.00021 -0.00013 0.00032 -0.00006 -0.00002 28 4XY -0.00001 0.00002 -0.00013 0.00002 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 30 4YZ 0.00000 0.00000 0.00001 0.00000 -0.00001 31 3 C 1S 0.00340 0.00017 0.00232 0.00005 0.00005 32 2S -0.00003 0.00016 0.00030 0.00018 0.00042 33 2PX 0.00000 0.00001 -0.00002 0.00026 -0.00025 34 2PY -0.00004 -0.00002 0.00000 0.00000 -0.00004 35 2PZ 0.00000 0.00000 0.00000 0.00001 -0.00006 36 3S 0.00229 -0.00469 -0.00521 -0.00764 -0.00087 37 3PX 0.00063 -0.00117 -0.00105 -0.00580 0.01131 38 3PY 0.00143 -0.00273 -0.00280 -0.00487 0.00116 39 3PZ -0.00010 0.00018 0.00020 0.00004 0.00074 40 4XX 0.00000 0.00005 0.00008 0.00011 -0.00030 41 4YY -0.00003 0.00007 0.00003 -0.00002 0.00009 42 4ZZ -0.00011 0.00005 0.00004 0.00007 0.00009 43 4XY -0.00001 -0.00003 0.00003 -0.00014 0.00021 44 4XZ 0.00001 0.00000 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0.00084 136 2S 0.00295 0.00011 -0.00205 -0.01419 0.00682 111 112 113 114 115 111 4PX 0.03949 112 4PY 0.00000 0.06380 113 4PZ 0.00000 0.00000 0.31710 114 5XX 0.00000 0.00000 0.00000 0.01349 115 5YY 0.00000 0.00000 0.00000 -0.00229 0.01022 116 5ZZ 0.00000 0.00000 0.00000 -0.00073 -0.00007 117 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 118 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 13 O 1S 0.00003 0.00031 -0.00008 0.00000 -0.00007 121 2S -0.00051 -0.00425 0.00056 -0.00007 0.00215 122 2PX 0.00424 -0.00025 0.00006 -0.00012 0.00428 123 2PY 0.00266 0.00503 0.00013 0.00048 0.00135 124 2PZ 0.00030 -0.00030 -0.00426 0.00002 0.00078 125 3S -0.00213 -0.01441 0.00713 -0.00009 0.00685 126 3PX 0.01548 -0.00170 -0.00011 -0.00238 0.01016 127 3PY 0.00578 0.00697 -0.00064 0.00296 0.00189 128 3PZ 0.00061 -0.00122 -0.01329 0.00010 0.00136 129 4XX -0.00039 0.00047 -0.00011 -0.00002 0.00017 130 4YY 0.00081 0.00081 0.00029 0.00003 0.00018 131 4ZZ -0.00014 0.00022 -0.00069 0.00000 -0.00016 132 4XY 0.00017 0.00005 0.00003 -0.00001 0.00051 133 4XZ -0.00004 0.00002 0.00018 0.00000 -0.00010 134 4YZ 0.00000 -0.00002 0.00068 -0.00002 0.00006 135 14 H 1S -0.00066 0.00015 -0.00737 0.00000 -0.00013 136 2S 0.00019 0.00221 -0.02316 -0.00005 -0.00103 116 117 118 119 120 116 5ZZ 0.00360 117 5XY 0.00000 0.00761 118 5XZ 0.00000 0.00000 0.00385 119 5YZ 0.00000 0.00000 0.00000 0.00336 120 13 O 1S 0.00000 -0.00005 0.00000 0.00000 2.07637 121 2S -0.00014 0.00132 0.00001 0.00004 -0.04244 122 2PX 0.00002 -0.00027 -0.00001 0.00059 0.00000 123 2PY -0.00027 0.00412 0.00060 0.00128 0.00000 124 2PZ 0.00011 0.00046 0.00016 0.00052 0.00000 125 3S -0.00168 0.00229 -0.00013 -0.00044 -0.04043 126 3PX 0.00034 0.00045 0.00001 0.00083 0.00000 127 3PY -0.00186 0.00434 0.00088 0.00137 0.00000 128 3PZ -0.00016 0.00050 0.00061 0.00191 0.00000 129 4XX 0.00000 -0.00003 0.00000 0.00001 -0.00043 130 4YY -0.00007 0.00062 0.00007 0.00012 -0.00053 131 4ZZ 0.00003 -0.00008 0.00000 -0.00001 -0.00064 132 4XY -0.00003 0.00002 0.00000 0.00012 0.00000 133 4XZ 0.00000 0.00001 0.00000 0.00005 0.00000 134 4YZ 0.00001 -0.00006 0.00004 0.00014 0.00000 135 14 H 1S 0.00010 -0.00007 0.00007 0.00018 -0.00102 136 2S 0.00076 -0.00025 0.00013 0.00027 0.00123 121 122 123 124 125 121 2S 0.52061 122 2PX 0.00000 0.76697 123 2PY 0.00000 0.00000 0.62405 124 2PZ 0.00000 0.00000 0.00000 0.60677 125 3S 0.44440 0.00000 0.00000 0.00000 0.71706 126 3PX 0.00000 0.28188 0.00000 0.00000 0.00000 127 3PY 0.00000 0.00000 0.21425 0.00000 0.00000 128 3PZ 0.00000 0.00000 0.00000 0.17966 0.00000 129 4XX -0.00355 0.00000 0.00000 0.00000 -0.00382 130 4YY -0.00020 0.00000 0.00000 0.00000 -0.00242 131 4ZZ 0.00460 0.00000 0.00000 0.00000 -0.00265 132 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 14 H 1S 0.01835 0.00031 0.00004 0.08832 -0.00170 136 2S -0.01526 0.00001 0.00000 0.02690 -0.06818 126 127 128 129 130 126 3PX 0.41356 127 3PY 0.00000 0.29587 128 3PZ 0.00000 0.00000 0.21361 129 4XX 0.00000 0.00000 0.00000 0.00080 130 4YY 0.00000 0.00000 0.00000 -0.00010 0.00240 131 4ZZ 0.00000 0.00000 0.00000 -0.00014 -0.00021 132 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 14 H 1S 0.00010 -0.00031 0.10618 -0.00066 -0.00060 136 2S -0.00016 -0.00018 0.05234 -0.00036 -0.00099 131 132 133 134 135 131 4ZZ 0.00445 132 4XY 0.00000 0.00135 133 4XZ 0.00000 0.00000 0.00119 134 4YZ 0.00000 0.00000 0.00000 0.00177 135 14 H 1S 0.01541 0.00000 -0.00011 -0.00024 0.19239 136 2S 0.00712 0.00000 -0.00001 -0.00002 0.06293 136 136 2S 0.06845 Gross orbital populations: 1 1 1 C 1S 1.99187 2 2S 0.70981 3 2PX 0.75007 4 2PY 0.75699 5 2PZ 0.57195 6 3S 0.51161 7 3PX 0.22717 8 3PY 0.17394 9 3PZ 0.43086 10 4XX 0.01394 11 4YY 0.00041 12 4ZZ -0.02414 13 4XY 0.01113 14 4XZ 0.00220 15 4YZ 0.00579 16 2 C 1S 1.99189 17 2S 0.71203 18 2PX 0.75258 19 2PY 0.75719 20 2PZ 0.56296 21 3S 0.51144 22 3PX 0.19472 23 3PY 0.20513 24 3PZ 0.42110 25 4XX 0.00419 26 4YY 0.00659 27 4ZZ -0.02430 28 4XY 0.01438 29 4XZ 0.00480 30 4YZ 0.00397 31 3 C 1S 1.99187 32 2S 0.70802 33 2PX 0.75304 34 2PY 0.74471 35 2PZ 0.58402 36 3S 0.51222 37 3PX 0.19947 38 3PY 0.22764 39 3PZ 0.43291 40 4XX 0.00136 41 4YY 0.01177 42 4ZZ -0.02434 43 4XY 0.01263 44 4XZ 0.00574 45 4YZ 0.00250 46 4 C 1S 1.99200 47 2S 0.71310 48 2PX 0.67486 49 2PY 0.77571 50 2PZ 0.59019 51 3S 0.53568 52 3PX 0.18360 53 3PY 0.19076 54 3PZ 0.42853 55 4XX 0.00756 56 4YY 0.00349 57 4ZZ -0.02375 58 4XY 0.01173 59 4XZ 0.00693 60 4YZ 0.00667 61 5 C 1S 1.99188 62 2S 0.70823 63 2PX 0.75911 64 2PY 0.74668 65 2PZ 0.57738 66 3S 0.51887 67 3PX 0.19887 68 3PY 0.21814 69 3PZ 0.42623 70 4XX 0.00505 71 4YY 0.00628 72 4ZZ -0.02420 73 4XY 0.01420 74 4XZ 0.00442 75 4YZ 0.00381 76 6 C 1S 1.99189 77 2S 0.71185 78 2PX 0.75771 79 2PY 0.75274 80 2PZ 0.56133 81 3S 0.51396 82 3PX 0.17442 83 3PY 0.22356 84 3PZ 0.42136 85 4XX 0.00113 86 4YY 0.01216 87 4ZZ -0.02435 88 4XY 0.01206 89 4XZ 0.00610 90 4YZ 0.00248 91 7 H 1S 0.53164 92 2S 0.32882 93 8 H 1S 0.53301 94 2S 0.33249 95 9 H 1S 0.53302 96 2S 0.33261 97 10 H 1S 0.52816 98 2S 0.31621 99 11 H 1S 0.53302 100 2S 0.33505 101 12 S 1S 1.99864 102 2S 1.98867 103 2PX 1.98695 104 2PY 1.98708 105 2PZ 1.99221 106 3S 1.44248 107 3PX 0.82472 108 3PY 0.79223 109 3PZ 1.26340 110 4S 0.45710 111 4PX 0.12117 112 4PY 0.16675 113 4PZ 0.59549 114 5XX 0.02255 115 5YY 0.00830 116 5ZZ -0.02023 117 5XY 0.02669 118 5XZ 0.01169 119 5YZ 0.01056 120 13 O 1S 1.99263 121 2S 0.91937 122 2PX 1.07171 123 2PY 0.89981 124 2PZ 0.89919 125 3S 0.98569 126 3PX 0.73022 127 3PY 0.58736 128 3PZ 0.53345 129 4XX -0.00707 130 4YY 0.00823 131 4ZZ 0.02618 132 4XY 0.00503 133 4XZ 0.00145 134 4YZ 0.00320 135 14 H 1S 0.46883 136 2S 0.10801 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.855956 0.551628 -0.034803 -0.038834 -0.031493 0.547296 2 C 0.551628 4.842722 0.533409 -0.024269 -0.041672 -0.028696 3 C -0.034803 0.533409 4.943859 0.499719 -0.023661 -0.041334 4 C -0.038834 -0.024269 0.499719 5.098461 0.509169 -0.028618 5 C -0.031493 -0.041672 -0.023661 0.509169 4.946123 0.526505 6 C 0.547296 -0.028696 -0.041334 -0.028618 0.526505 4.855815 7 H 0.004606 -0.039229 0.360948 -0.054260 0.005093 0.000456 8 H -0.042707 0.360224 -0.043671 0.004904 0.000648 0.004667 9 H -0.042788 0.004560 0.000800 0.004950 -0.044977 0.361237 10 H 0.004394 0.000381 0.005226 -0.050247 0.360978 -0.040745 11 H 0.359795 -0.043088 0.005045 0.000599 0.004788 -0.043060 12 S 0.000555 0.002737 -0.042955 0.200649 -0.054278 0.004509 13 O -0.000002 -0.000040 0.000846 -0.026101 -0.002863 0.000429 14 H -0.000004 -0.000006 0.000138 0.000925 0.000586 -0.000063 7 8 9 10 11 12 1 C 0.004606 -0.042707 -0.042788 0.004394 0.359795 0.000555 2 C -0.039229 0.360224 0.004560 0.000381 -0.043088 0.002737 3 C 0.360948 -0.043671 0.000800 0.005226 0.005045 -0.042955 4 C -0.054260 0.004904 0.004950 -0.050247 0.000599 0.200649 5 C 0.005093 0.000648 -0.044977 0.360978 0.004788 -0.054278 6 C 0.000456 0.004667 0.361237 -0.040745 -0.043060 0.004509 7 H 0.587583 -0.005915 0.000016 -0.000145 -0.000171 0.001490 8 H -0.005915 0.593270 -0.000188 0.000014 -0.005586 -0.000155 9 H 0.000016 -0.000188 0.593023 -0.005217 -0.005613 -0.000175 10 H -0.000145 0.000014 -0.005217 0.565798 -0.000157 -0.009074 11 H -0.000171 -0.005586 -0.005613 -0.000157 0.595495 0.000018 12 S 0.001490 -0.000155 -0.000175 -0.009074 0.000018 15.467932 13 O -0.000007 0.000000 0.000003 0.013918 0.000000 0.142410 14 H -0.000007 0.000000 0.000001 -0.000749 0.000000 -0.037209 13 14 1 C -0.000002 -0.000004 2 C -0.000040 -0.000006 3 C 0.000846 0.000138 4 C -0.026101 0.000925 5 C -0.002863 0.000586 6 C 0.000429 -0.000063 7 H -0.000007 -0.000007 8 H 0.000000 0.000000 9 H 0.000003 0.000001 10 H 0.013918 -0.000749 11 H 0.000000 0.000000 12 S 0.142410 -0.037209 13 O 8.301339 0.226515 14 H 0.226515 0.386709 Mulliken atomic charges: 1 1 C -0.133599 2 C -0.118661 3 C -0.163568 4 C -0.097048 5 C -0.154947 6 C -0.118397 7 H 0.139542 8 H 0.134493 9 H 0.134366 10 H 0.155625 11 H 0.131934 12 S 0.323544 13 O -0.656449 14 H 0.423163 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.001665 2 C 0.015833 3 C -0.024026 4 C -0.097048 5 C 0.000678 6 C 0.015969 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 S 0.323544 13 O -0.233286 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.074282 2 C 0.043516 3 C -0.118768 4 C 0.182787 5 C -0.143037 6 C 0.048539 7 H 0.035107 8 H 0.012291 9 H 0.009966 10 H 0.059450 11 H 0.018382 12 S 0.197169 13 O -0.519315 14 H 0.248194 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.055899 2 C 0.055807 3 C -0.083660 4 C 0.182787 5 C -0.083587 6 C 0.058504 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 S 0.197169 13 O -0.271121 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1194.7755 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0785 Y= 0.0992 Z= 1.6037 Tot= 1.9352 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.8554 YY= -49.0014 ZZ= -54.3469 XY= -0.4766 XZ= -4.3509 YZ= 1.3557 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5459 YY= 2.3998 ZZ= -2.9457 XY= -0.4766 XZ= -4.3509 YZ= 1.3557 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.6596 YYY= 2.8168 ZZZ= 5.6726 XYY= 1.7468 XXY= 1.5836 XXZ= 14.2585 XZZ= -14.9550 YZZ= 4.3065 YYZ= 1.2019 XYZ= -5.6415 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1079.8881 YYYY= -337.9821 ZZZZ= -66.6069 XXXY= -6.7695 XXXZ= -35.4205 YYYX= -8.5752 YYYZ= 1.1814 ZZZX= -15.5060 ZZZY= 5.2851 XXYY= -240.0381 XXZZ= -195.3724 YYZZ= -75.2361 XXYZ= 11.7188 YYXZ= -3.8781 ZZXY= -11.9421 N-N= 4.042299916182D+02 E-N=-2.469595202011D+03 KE= 7.013633356108D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -88.92747 120.97938 2 (A)--O -19.19165 29.03093 3 (A)--O -10.22318 15.88234 4 (A)--O -10.19836 15.87911 5 (A)--O -10.19623 15.88145 6 (A)--O -10.19542 15.87802 7 (A)--O -10.19386 15.88232 8 (A)--O -10.19146 15.88182 9 (A)--O -7.98304 18.50450 10 (A)--O -5.95076 17.49547 11 (A)--O -5.94409 17.50742 12 (A)--O -5.93634 17.52984 13 (A)--O -1.04086 2.60152 14 (A)--O -0.86128 1.53015 15 (A)--O -0.77636 1.83249 16 (A)--O -0.74954 1.60272 17 (A)--O -0.69318 2.14014 18 (A)--O -0.61090 1.45939 19 (A)--O -0.59200 1.63068 20 (A)--O -0.52883 1.34933 21 (A)--O -0.49831 1.65295 22 (A)--O -0.45642 1.42483 23 (A)--O -0.45074 1.51835 24 (A)--O -0.42884 1.45273 25 (A)--O -0.42293 1.53715 26 (A)--O -0.39621 1.78596 27 (A)--O -0.36973 1.24416 28 (A)--O -0.35960 1.67023 29 (A)--O -0.34986 1.41177 30 (A)--O -0.30242 2.20595 31 (A)--O -0.28630 1.44731 32 (A)--O -0.25504 1.12357 33 (A)--O -0.21520 1.72765 34 (A)--V -0.02719 2.01618 35 (A)--V -0.00553 1.35489 36 (A)--V 0.00422 1.60663 37 (A)--V 0.06069 1.67917 38 (A)--V 0.09654 1.54421 39 (A)--V 0.11289 1.35870 40 (A)--V 0.13996 0.98993 41 (A)--V 0.15268 1.64013 42 (A)--V 0.16246 1.14395 43 (A)--V 0.18350 1.20244 44 (A)--V 0.19276 1.28325 45 (A)--V 0.26519 1.58748 46 (A)--V 0.29215 1.51679 47 (A)--V 0.29400 1.53401 48 (A)--V 0.30002 1.52936 49 (A)--V 0.34129 1.82290 50 (A)--V 0.36555 2.31424 51 (A)--V 0.37464 2.19392 52 (A)--V 0.38967 2.34195 53 (A)--V 0.47264 1.67881 54 (A)--V 0.52489 2.00842 55 (A)--V 0.53783 1.97970 56 (A)--V 0.55839 2.59486 57 (A)--V 0.56747 2.29394 58 (A)--V 0.58458 2.35297 59 (A)--V 0.59029 2.12371 60 (A)--V 0.59558 2.15998 61 (A)--V 0.59855 2.13508 62 (A)--V 0.60777 2.05836 63 (A)--V 0.61824 1.99327 64 (A)--V 0.63409 2.18842 65 (A)--V 0.64855 2.24341 66 (A)--V 0.68305 2.26439 67 (A)--V 0.71363 2.35390 68 (A)--V 0.73005 2.29654 69 (A)--V 0.80709 2.84982 70 (A)--V 0.82885 2.75275 71 (A)--V 0.84045 2.77833 72 (A)--V 0.84243 2.56920 73 (A)--V 0.85895 2.71071 74 (A)--V 0.86834 2.32332 75 (A)--V 0.89392 2.64935 76 (A)--V 0.91479 2.36596 77 (A)--V 0.91689 2.66832 78 (A)--V 0.93669 2.71779 79 (A)--V 0.94514 2.82030 80 (A)--V 0.98826 2.76985 81 (A)--V 1.00746 2.80496 82 (A)--V 1.01837 3.00595 83 (A)--V 1.06391 2.59453 84 (A)--V 1.09293 2.35869 85 (A)--V 1.12416 2.46901 86 (A)--V 1.13275 2.74928 87 (A)--V 1.17237 2.53157 88 (A)--V 1.23322 2.64277 89 (A)--V 1.25070 2.42792 90 (A)--V 1.29989 2.64682 91 (A)--V 1.37762 2.62923 92 (A)--V 1.40650 2.58631 93 (A)--V 1.42140 2.70351 94 (A)--V 1.45638 2.62006 95 (A)--V 1.47527 2.66354 96 (A)--V 1.48696 2.66730 97 (A)--V 1.50733 2.69035 98 (A)--V 1.55928 2.76950 99 (A)--V 1.73264 2.83243 100 (A)--V 1.75909 2.95703 101 (A)--V 1.78782 3.13092 102 (A)--V 1.81798 3.03537 103 (A)--V 1.82807 3.29498 104 (A)--V 1.88252 3.23805 105 (A)--V 1.89294 3.20092 106 (A)--V 1.97059 3.49669 107 (A)--V 1.97333 3.47210 108 (A)--V 2.06919 3.67046 109 (A)--V 2.08242 3.63914 110 (A)--V 2.13953 3.51937 111 (A)--V 2.14253 3.35048 112 (A)--V 2.14655 3.36400 113 (A)--V 2.15731 3.54569 114 (A)--V 2.28531 3.91958 115 (A)--V 2.29331 3.60161 116 (A)--V 2.30268 3.56636 117 (A)--V 2.31431 3.54361 118 (A)--V 2.47747 4.26005 119 (A)--V 2.53475 4.06003 120 (A)--V 2.57520 4.05181 121 (A)--V 2.64347 3.94036 122 (A)--V 2.66888 4.47823 123 (A)--V 2.71059 4.50913 124 (A)--V 2.72650 4.55080 125 (A)--V 2.74389 4.56398 126 (A)--V 2.77000 4.19772 127 (A)--V 3.01837 4.94103 128 (A)--V 3.37398 5.33606 129 (A)--V 3.62306 10.05760 130 (A)--V 3.96918 12.36021 131 (A)--V 4.08565 10.24175 132 (A)--V 4.10999 10.19593 133 (A)--V 4.13187 10.39706 134 (A)--V 4.32254 10.14027 135 (A)--V 4.33395 10.19711 136 (A)--V 4.65620 10.39928 Total kinetic energy from orbitals= 7.013633356108D+02 Exact polarizability: 114.386 1.019 84.577 1.027 -1.185 35.361 Approx polarizability: 177.155 -0.566 147.593 3.747 -2.836 54.061 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044133 0.000020907 0.000005605 2 6 0.000032809 0.000025066 -0.000003934 3 6 0.000020305 -0.000060666 -0.000014248 4 6 -0.000085450 0.000067040 0.000016849 5 6 0.000067706 0.000028461 -0.000009371 6 6 -0.000002347 -0.000060326 -0.000005763 7 1 -0.000003820 -0.000003679 0.000002247 8 1 -0.000002253 0.000003285 -0.000003843 9 1 0.000002550 0.000009889 0.000002537 10 1 -0.000006238 -0.000012114 0.000015233 11 1 -0.000002063 0.000004398 -0.000004989 12 16 0.000024145 -0.000027598 -0.000003470 13 8 -0.000003909 0.000002574 -0.000022060 14 1 0.000002698 0.000002763 0.000025207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085450 RMS 0.000027957 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000044( 1) 0.000021( 15) 0.000006( 29) 2 C 0.000033( 2) 0.000025( 16) -0.000004( 30) 3 C 0.000020( 3) -0.000061( 17) -0.000014( 31) 4 C -0.000085( 4) 0.000067( 18) 0.000017( 32) 5 C 0.000068( 5) 0.000028( 19) -0.000009( 33) 6 C -0.000002( 6) -0.000060( 20) -0.000006( 34) 7 H -0.000004( 7) -0.000004( 21) 0.000002( 35) 8 H -0.000002( 8) 0.000003( 22) -0.000004( 36) 9 H 0.000003( 9) 0.000010( 23) 0.000003( 37) 10 H -0.000006( 10) -0.000012( 24) 0.000015( 38) 11 H -0.000002( 11) 0.000004( 25) -0.000005( 39) 12 S 0.000024( 12) -0.000028( 26) -0.000003( 40) 13 O -0.000004( 13) 0.000003( 27) -0.000022( 41) 14 H 0.000003( 14) 0.000003( 28) 0.000025( 42) ------------------------------------------------------------------------ Internal Forces: Max 0.000085450 RMS 0.000027957 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 272 primitive gaussians, 136 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 404.2299916182 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 The nuclear repulsion energy is now 404.2299916182 hartrees. Initial guess read from the read-write file: 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. SCF Done: E(RB+HF-LYP) = -705.627317828 A.U. after 11 cycles Convg = 0.3798D-08 -V/T = 2.0061 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 136 NOA= 33 NOB= 33 NVA= 103 NVB= 103 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.16D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 78.34 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.92507 -19.18749 -10.22434 -10.20082 -10.20021 Alpha occ. eigenvalues -- -10.19903 -10.19592 -10.19575 -7.98057 -5.94822 Alpha occ. eigenvalues -- -5.94169 -5.93388 -1.03659 -0.86383 -0.77780 Alpha occ. eigenvalues -- -0.75254 -0.69320 -0.61383 -0.59411 -0.52972 Alpha occ. eigenvalues -- -0.49829 -0.45913 -0.45285 -0.43066 -0.42369 Alpha occ. eigenvalues -- -0.39482 -0.37112 -0.36105 -0.35287 -0.29963 Alpha occ. eigenvalues -- -0.28721 -0.25814 -0.21468 Alpha virt. eigenvalues -- -0.02523 -0.00862 0.00308 0.06144 0.09981 Alpha virt. eigenvalues -- 0.11019 0.13585 0.14969 0.15876 0.17686 Alpha virt. eigenvalues -- 0.19058 0.26486 0.28967 0.29401 0.29586 Alpha virt. eigenvalues -- 0.34226 0.36788 0.37815 0.39056 0.47042 Alpha virt. eigenvalues -- 0.52158 0.53480 0.55503 0.56517 0.58228 Alpha virt. eigenvalues -- 0.58703 0.59251 0.59672 0.60260 0.61493 Alpha virt. eigenvalues -- 0.63371 0.64581 0.68277 0.71249 0.72885 Alpha virt. eigenvalues -- 0.80844 0.82580 0.83460 0.83824 0.86069 Alpha virt. eigenvalues -- 0.86900 0.89353 0.91202 0.91520 0.93812 Alpha virt. eigenvalues -- 0.94207 0.98849 1.00768 1.02127 1.06287 Alpha virt. eigenvalues -- 1.09067 1.12258 1.13308 1.17140 1.23267 Alpha virt. eigenvalues -- 1.24819 1.30002 1.37851 1.40328 1.41882 Alpha virt. eigenvalues -- 1.45498 1.47242 1.48337 1.50416 1.55769 Alpha virt. eigenvalues -- 1.73706 1.75618 1.78672 1.82159 1.82587 Alpha virt. eigenvalues -- 1.87940 1.89455 1.96756 1.97070 2.06641 Alpha virt. eigenvalues -- 2.08008 2.13652 2.13950 2.14367 2.15422 Alpha virt. eigenvalues -- 2.28763 2.29211 2.29979 2.31146 2.48168 Alpha virt. eigenvalues -- 2.53186 2.57217 2.64044 2.66610 2.70760 Alpha virt. eigenvalues -- 2.72355 2.74109 2.76693 3.01542 3.37096 Alpha virt. eigenvalues -- 3.62787 3.97139 4.08194 4.10695 4.12985 Alpha virt. eigenvalues -- 4.31947 4.33120 4.65321 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.861872 0.551471 -0.034854 -0.038689 -0.031533 0.547073 2 C 0.551471 4.846533 0.533003 -0.024118 -0.041678 -0.028313 3 C -0.034854 0.533003 4.944578 0.499251 -0.024023 -0.041199 4 C -0.038689 -0.024118 0.499251 5.097473 0.507840 -0.028796 5 C -0.031533 -0.041678 -0.024023 0.507840 4.946932 0.525981 6 C 0.547073 -0.028313 -0.041199 -0.028796 0.525981 4.858208 7 H 0.004585 -0.040000 0.361004 -0.052908 0.005137 0.000461 8 H -0.044397 0.358870 -0.043692 0.004954 0.000639 0.004742 9 H -0.044251 0.004600 0.000802 0.004967 -0.044492 0.360466 10 H 0.004347 0.000394 0.005227 -0.049209 0.361000 -0.040775 11 H 0.358022 -0.044649 0.005161 0.000582 0.004895 -0.044222 12 S 0.000580 0.002618 -0.042708 0.200685 -0.053448 0.004414 13 O -0.000002 -0.000041 0.000879 -0.025754 -0.002830 0.000439 14 H -0.000004 -0.000006 0.000138 0.000703 0.000557 -0.000061 7 8 9 10 11 12 1 C 0.004585 -0.044397 -0.044251 0.004347 0.358022 0.000580 2 C -0.040000 0.358870 0.004600 0.000394 -0.044649 0.002618 3 C 0.361004 -0.043692 0.000802 0.005227 0.005161 -0.042708 4 C -0.052908 0.004954 0.004967 -0.049209 0.000582 0.200685 5 C 0.005137 0.000639 -0.044492 0.361000 0.004895 -0.053448 6 C 0.000461 0.004742 0.360466 -0.040775 -0.044222 0.004414 7 H 0.584701 -0.005957 0.000016 -0.000143 -0.000174 0.001670 8 H -0.005957 0.604757 -0.000191 0.000015 -0.005806 -0.000151 9 H 0.000016 -0.000191 0.599538 -0.005180 -0.005792 -0.000170 10 H -0.000143 0.000015 -0.005180 0.559305 -0.000158 -0.008812 11 H -0.000174 -0.005806 -0.005792 -0.000158 0.612431 0.000018 12 S 0.001670 -0.000151 -0.000170 -0.008812 0.000018 15.451166 13 O -0.000007 0.000000 0.000003 0.014212 0.000000 0.144251 14 H -0.000007 0.000000 0.000001 -0.000764 0.000000 -0.036419 13 14 1 C -0.000002 -0.000004 2 C -0.000041 -0.000006 3 C 0.000879 0.000138 4 C -0.025754 0.000703 5 C -0.002830 0.000557 6 C 0.000439 -0.000061 7 H -0.000007 -0.000007 8 H 0.000000 0.000000 9 H 0.000003 0.000001 10 H 0.014212 -0.000764 11 H 0.000000 0.000000 12 S 0.144251 -0.036419 13 O 8.294588 0.227245 14 H 0.227245 0.382845 Mulliken atomic charges: 1 1 C -0.134221 2 C -0.118685 3 C -0.163566 4 C -0.096982 5 C -0.154976 6 C -0.118419 7 H 0.141622 8 H 0.126218 9 H 0.129682 10 H 0.160541 11 H 0.119692 12 S 0.336307 13 O -0.652984 14 H 0.425772 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.014529 2 C 0.007533 3 C -0.021944 4 C -0.096982 5 C 0.005565 6 C 0.011262 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 S 0.336307 13 O -0.227212 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.082362 2 C 0.047214 3 C -0.123515 4 C 0.193802 5 C -0.146889 6 C 0.053579 7 H 0.036529 8 H 0.005296 9 H 0.006001 10 H 0.062941 11 H 0.008170 12 S 0.200320 13 O -0.513365 14 H 0.252277 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.074191 2 C 0.052510 3 C -0.086986 4 C 0.193802 5 C -0.083948 6 C 0.059580 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 S 0.200320 13 O -0.261087 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1195.1220 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5275 Y= 0.0941 Z= 1.5987 Tot= 1.6861 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.3067 YY= -49.0438 ZZ= -54.3192 XY= -0.4839 XZ= -4.3812 YZ= 1.3784 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2498 YY= 2.5128 ZZ= -2.7626 XY= -0.4839 XZ= -4.3812 YZ= 1.3784 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.0202 YYY= 2.7759 ZZZ= 5.6556 XYY= 0.7641 XXY= 1.5052 XXZ= 14.2116 XZZ= -15.3653 YZZ= 4.2983 YYZ= 1.2034 XYZ= -5.6649 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1087.8657 YYYY= -338.4686 ZZZZ= -66.4902 XXXY= -6.9754 XXXZ= -35.8329 YYYX= -8.5854 YYYZ= 1.2401 ZZZX= -15.5548 ZZZY= 5.3407 XXYY= -241.1458 XXZZ= -195.4798 YYZZ= -75.2245 XXYZ= 11.9902 YYXZ= -3.9606 ZZXY= -11.9372 N-N= 4.042299916182D+02 E-N=-2.469548066406D+03 KE= 7.013617026996D+02 Exact polarizability: 115.048 1.098 84.638 1.059 -1.193 35.323 Approx polarizability: 178.586 -0.313 147.707 3.826 -2.810 54.015 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041149 0.000007657 -0.000009528 2 6 -0.000268356 0.000052293 -0.000018317 3 6 0.000674773 -0.000115249 -0.000078039 4 6 -0.001327700 -0.000065792 -0.000151668 5 6 0.000490961 0.000233610 0.000161574 6 6 -0.000109148 -0.000069601 -0.000017732 7 1 -0.000089879 0.000086253 -0.000014460 8 1 0.000069133 -0.000173345 0.000039948 9 1 -0.000042865 0.000129673 -0.000021802 10 1 -0.000088198 -0.000091774 0.000017152 11 1 0.000236479 0.000070923 0.000026147 12 16 -0.000210719 0.000740414 0.000533133 13 8 0.001387731 -0.000696131 -0.000554013 14 1 -0.000681064 -0.000108931 0.000087606 ------------------------------------------------------------------- Cartesian Forces: Max 0.001387731 RMS 0.000405542 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 272 primitive gaussians, 136 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 404.2299916182 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 The nuclear repulsion energy is now 404.2299916182 hartrees. Initial guess read from the read-write file: 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. SCF Done: E(RB+HF-LYP) = -705.628920752 A.U. after 11 cycles Convg = 0.3784D-08 -V/T = 2.0061 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 136 NOA= 33 NOB= 33 NVA= 103 NVB= 103 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 8.40D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 77.91 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.92994 -19.19586 -10.22202 -10.19603 -10.19222 Alpha occ. eigenvalues -- -10.19212 -10.19158 -10.18701 -7.98558 -5.95337 Alpha occ. eigenvalues -- -5.94657 -5.93887 -1.04516 -0.85881 -0.77505 Alpha occ. eigenvalues -- -0.74657 -0.69312 -0.60801 -0.58996 -0.52842 Alpha occ. eigenvalues -- -0.49808 -0.45379 -0.44878 -0.42785 -0.42135 Alpha occ. eigenvalues -- -0.39799 -0.36819 -0.35779 -0.34676 -0.30510 Alpha occ. eigenvalues -- -0.28554 -0.25196 -0.21553 Alpha virt. eigenvalues -- -0.02964 -0.00243 0.00578 0.05927 0.09220 Alpha virt. eigenvalues -- 0.11673 0.14373 0.15571 0.16595 0.19058 Alpha virt. eigenvalues -- 0.19538 0.26531 0.29258 0.29566 0.30419 Alpha virt. eigenvalues -- 0.33997 0.36376 0.37118 0.38893 0.47485 Alpha virt. eigenvalues -- 0.52810 0.54084 0.56171 0.56979 0.58677 Alpha virt. eigenvalues -- 0.59354 0.59850 0.60024 0.61302 0.62170 Alpha virt. eigenvalues -- 0.63435 0.65131 0.68356 0.71430 0.73183 Alpha virt. eigenvalues -- 0.80535 0.83150 0.84524 0.84771 0.85764 Alpha virt. eigenvalues -- 0.86775 0.89420 0.91465 0.92082 0.93488 Alpha virt. eigenvalues -- 0.94922 0.98791 1.00705 1.01584 1.06480 Alpha virt. eigenvalues -- 1.09510 1.12584 1.13235 1.17359 1.23391 Alpha virt. eigenvalues -- 1.25327 1.29974 1.37651 1.40970 1.42403 Alpha virt. eigenvalues -- 1.45799 1.47810 1.49056 1.51051 1.56087 Alpha virt. eigenvalues -- 1.72814 1.76197 1.78872 1.81405 1.83052 Alpha virt. eigenvalues -- 1.88497 1.89218 1.97360 1.97600 2.07198 Alpha virt. eigenvalues -- 2.08479 2.14254 2.14555 2.14940 2.16039 Alpha virt. eigenvalues -- 2.28142 2.29586 2.30567 2.31723 2.47317 Alpha virt. eigenvalues -- 2.53765 2.57825 2.64651 2.67166 2.71358 Alpha virt. eigenvalues -- 2.72944 2.74669 2.77308 3.02132 3.37700 Alpha virt. eigenvalues -- 3.61822 3.96691 4.08930 4.11301 4.13394 Alpha virt. eigenvalues -- 4.32561 4.33670 4.65919 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.850463 0.551737 -0.034769 -0.038980 -0.031474 0.547425 2 C 0.551737 4.839178 0.533686 -0.024420 -0.041652 -0.029074 3 C -0.034769 0.533686 4.943479 0.499987 -0.023321 -0.041447 4 C -0.038980 -0.024420 0.499987 5.100058 0.510335 -0.028443 5 C -0.031474 -0.041652 -0.023321 0.510335 4.945623 0.526928 6 C 0.547425 -0.029074 -0.041447 -0.028443 0.526928 4.853625 7 H 0.004627 -0.038445 0.360883 -0.055644 0.005048 0.000452 8 H -0.041070 0.361437 -0.043633 0.004855 0.000655 0.004595 9 H -0.041355 0.004520 0.000799 0.004933 -0.045447 0.361958 10 H 0.004442 0.000368 0.005224 -0.051330 0.360905 -0.040699 11 H 0.361291 -0.041583 0.004935 0.000615 0.004685 -0.041931 12 S 0.000529 0.002856 -0.043224 0.200507 -0.055128 0.004600 13 O -0.000001 -0.000040 0.000813 -0.026456 -0.002893 0.000419 14 H -0.000004 -0.000006 0.000139 0.001155 0.000618 -0.000065 7 8 9 10 11 12 1 C 0.004627 -0.041070 -0.041355 0.004442 0.361291 0.000529 2 C -0.038445 0.361437 0.004520 0.000368 -0.041583 0.002856 3 C 0.360883 -0.043633 0.000799 0.005224 0.004935 -0.043224 4 C -0.055644 0.004855 0.004933 -0.051330 0.000615 0.200507 5 C 0.005048 0.000655 -0.045447 0.360905 0.004685 -0.055128 6 C 0.000452 0.004595 0.361958 -0.040699 -0.041931 0.004600 7 H 0.590497 -0.005873 0.000016 -0.000148 -0.000169 0.001314 8 H -0.005873 0.582054 -0.000184 0.000014 -0.005376 -0.000159 9 H 0.000016 -0.000184 0.586600 -0.005253 -0.005441 -0.000179 10 H -0.000148 0.000014 -0.005253 0.572417 -0.000155 -0.009339 11 H -0.000169 -0.005376 -0.005441 -0.000155 0.579130 0.000018 12 S 0.001314 -0.000159 -0.000179 -0.009339 0.000018 15.484842 13 O -0.000007 0.000000 0.000003 0.013625 0.000000 0.140486 14 H -0.000006 0.000000 0.000001 -0.000734 0.000000 -0.037987 13 14 1 C -0.000001 -0.000004 2 C -0.000040 -0.000006 3 C 0.000813 0.000139 4 C -0.026456 0.001155 5 C -0.002893 0.000618 6 C 0.000419 -0.000065 7 H -0.000007 -0.000006 8 H 0.000000 0.000000 9 H 0.000003 0.000001 10 H 0.013625 -0.000734 11 H 0.000000 0.000000 12 S 0.140486 -0.037987 13 O 8.308169 0.225728 14 H 0.225728 0.390621 Mulliken atomic charges: 1 1 C -0.132859 2 C -0.118563 3 C -0.163551 4 C -0.097172 5 C -0.154881 6 C -0.118344 7 H 0.137456 8 H 0.142684 9 H 0.139028 10 H 0.150663 11 H 0.143980 12 S 0.310863 13 O -0.659845 14 H 0.420540 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.011120 2 C 0.024122 3 C -0.026095 4 C -0.097172 5 C -0.004218 6 C 0.020685 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 S 0.310863 13 O -0.239305 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.066438 2 C 0.040125 3 C -0.114208 4 C 0.172022 5 C -0.139387 6 C 0.043739 7 H 0.033684 8 H 0.019247 9 H 0.013944 10 H 0.055969 11 H 0.028471 12 S 0.193980 13 O -0.525186 14 H 0.244037 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.037967 2 C 0.059372 3 C -0.080524 4 C 0.172022 5 C -0.083418 6 C 0.057684 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 S 0.193980 13 O -0.281149 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1194.4355 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6265 Y= 0.1039 Z= 1.6086 Tot= 2.2899 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.4103 YY= -48.9609 ZZ= -54.3752 XY= -0.4690 XZ= -4.3207 YZ= 1.3331 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8385 YY= 2.2879 ZZ= -3.1264 XY= -0.4690 XZ= -4.3207 YZ= 1.3331 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.3021 YYY= 2.8577 ZZZ= 5.6890 XYY= 2.7241 XXY= 1.6619 XXZ= 14.3046 XZZ= -14.5478 YZZ= 4.3138 YYZ= 1.2003 XYZ= -5.6177 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1072.0879 YYYY= -337.5132 ZZZZ= -66.7246 XXXY= -6.5760 XXXZ= -35.0139 YYYX= -8.5617 YYYZ= 1.1232 ZZZX= -15.4564 ZZZY= 5.2297 XXYY= -238.9482 XXZZ= -195.2708 YYZZ= -75.2499 XXYZ= 11.4466 YYXZ= -3.7965 ZZXY= -11.9453 N-N= 4.042299916182D+02 E-N=-2.469641286717D+03 KE= 7.013648658199D+02 Exact polarizability: 113.818 0.955 84.514 1.001 -1.175 35.405 Approx polarizability: 175.942 -0.786 147.489 3.675 -2.858 54.111 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050457 0.000090911 -0.000002283 2 6 0.000182798 -0.000114627 0.000025571 3 6 -0.000539993 0.000014036 0.000107416 4 6 0.001186929 0.000245556 0.000123527 5 6 -0.000562216 -0.000306909 -0.000144146 6 6 0.000197995 0.000046242 0.000023328 7 1 0.000096936 -0.000084449 0.000011025 8 1 -0.000054868 0.000166118 -0.000030135 9 1 0.000028505 -0.000121713 0.000017364 10 1 0.000105248 0.000103215 -0.000049800 11 1 -0.000199221 -0.000058549 -0.000014055 12 16 0.000252368 -0.000795942 -0.000535307 13 8 -0.001412294 0.000705542 0.000590414 14 1 0.000667354 0.000110568 -0.000122919 ------------------------------------------------------------------- Cartesian Forces: Max 0.001412294 RMS 0.000400823 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 272 primitive gaussians, 136 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 404.2299916182 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 The nuclear repulsion energy is now 404.2299916182 hartrees. Initial guess read from the read-write file: 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. SCF Done: E(RB+HF-LYP) = -705.627992270 A.U. after 10 cycles Convg = 0.6869D-08 -V/T = 2.0061 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 136 NOA= 33 NOB= 33 NVA= 103 NVB= 103 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 8.77D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 78.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.92685 -19.19241 -10.22298 -10.19706 -10.19692 Alpha occ. eigenvalues -- -10.19514 -10.19499 -10.19180 -7.98240 -5.95016 Alpha occ. eigenvalues -- -5.94343 -5.93564 -1.04168 -0.86128 -0.77635 Alpha occ. eigenvalues -- -0.74959 -0.69318 -0.61098 -0.59217 -0.52912 Alpha occ. eigenvalues -- -0.49865 -0.45676 -0.45076 -0.42909 -0.42321 Alpha occ. eigenvalues -- -0.39612 -0.36985 -0.36014 -0.34997 -0.30256 Alpha occ. eigenvalues -- -0.28621 -0.25510 -0.21477 Alpha virt. eigenvalues -- -0.02687 -0.00559 0.00434 0.06107 0.09530 Alpha virt. eigenvalues -- 0.11242 0.14017 0.15261 0.16236 0.18422 Alpha virt. eigenvalues -- 0.19111 0.26678 0.29182 0.29365 0.29994 Alpha virt. eigenvalues -- 0.34162 0.36699 0.37625 0.39073 0.47254 Alpha virt. eigenvalues -- 0.52468 0.53773 0.55834 0.56744 0.58444 Alpha virt. eigenvalues -- 0.59021 0.59569 0.59859 0.60716 0.61817 Alpha virt. eigenvalues -- 0.63388 0.64872 0.68332 0.71376 0.72950 Alpha virt. eigenvalues -- 0.80554 0.83193 0.83857 0.84252 0.85783 Alpha virt. eigenvalues -- 0.86866 0.89425 0.91387 0.91653 0.93617 Alpha virt. eigenvalues -- 0.94564 0.98769 1.00807 1.01785 1.06268 Alpha virt. eigenvalues -- 1.09293 1.12392 1.13188 1.17173 1.23320 Alpha virt. eigenvalues -- 1.25062 1.29959 1.37761 1.40641 1.42121 Alpha virt. eigenvalues -- 1.45609 1.47512 1.48685 1.50723 1.55939 Alpha virt. eigenvalues -- 1.73140 1.75901 1.78752 1.81696 1.82788 Alpha virt. eigenvalues -- 1.88227 1.89233 1.97055 1.97313 2.06920 Alpha virt. eigenvalues -- 2.08224 2.13947 2.14246 2.14649 2.15723 Alpha virt. eigenvalues -- 2.28440 2.29316 2.30259 2.31423 2.47629 Alpha virt. eigenvalues -- 2.53464 2.57511 2.64339 2.66882 2.71053 Alpha virt. eigenvalues -- 2.72650 2.74370 2.76991 3.01830 3.37389 Alpha virt. eigenvalues -- 3.62177 3.96982 4.08558 4.10991 4.13186 Alpha virt. eigenvalues -- 4.32246 4.33390 4.65612 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.856914 0.551597 -0.035149 -0.038811 -0.031138 0.547255 2 C 0.551597 4.838830 0.534435 -0.024595 -0.041766 -0.028622 3 C -0.035149 0.534435 4.939768 0.500039 -0.023669 -0.041318 4 C -0.038811 -0.024595 0.500039 5.097538 0.508770 -0.028403 5 C -0.031138 -0.041766 -0.023669 0.508770 4.949749 0.525587 6 C 0.547255 -0.028622 -0.041318 -0.028403 0.525587 4.860781 7 H 0.004507 -0.037690 0.362045 -0.053237 0.004998 0.000482 8 H -0.042368 0.361310 -0.042085 0.004809 0.000666 0.004587 9 H -0.043694 0.004661 0.000778 0.005062 -0.046530 0.359652 10 H 0.004474 0.000357 0.005301 -0.050698 0.360098 -0.042428 11 H 0.359509 -0.042349 0.005068 0.000594 0.004811 -0.044306 12 S 0.000563 0.002695 -0.042870 0.202409 -0.054109 0.004487 13 O -0.000001 -0.000040 0.000832 -0.026087 -0.002877 0.000434 14 H -0.000004 -0.000006 0.000141 0.000902 0.000612 -0.000064 7 8 9 10 11 12 1 C 0.004507 -0.042368 -0.043694 0.004474 0.359509 0.000563 2 C -0.037690 0.361310 0.004661 0.000357 -0.042349 0.002695 3 C 0.362045 -0.042085 0.000778 0.005301 0.005068 -0.042870 4 C -0.053237 0.004809 0.005062 -0.050698 0.000594 0.202409 5 C 0.004998 0.000666 -0.046530 0.360098 0.004811 -0.054109 6 C 0.000482 0.004587 0.359652 -0.042428 -0.044306 0.004487 7 H 0.573757 -0.005703 0.000016 -0.000145 -0.000169 0.001417 8 H -0.005703 0.581648 -0.000188 0.000014 -0.005519 -0.000152 9 H 0.000016 -0.000188 0.608035 -0.005406 -0.005756 -0.000176 10 H -0.000145 0.000014 -0.005406 0.576773 -0.000159 -0.009104 11 H -0.000169 -0.005519 -0.005756 -0.000159 0.598520 0.000018 12 S 0.001417 -0.000152 -0.000176 -0.009104 0.000018 15.457612 13 O -0.000007 0.000000 0.000003 0.014203 0.000000 0.141502 14 H -0.000006 0.000000 0.000001 -0.000754 0.000000 -0.037283 13 14 1 C -0.000001 -0.000004 2 C -0.000040 -0.000006 3 C 0.000832 0.000141 4 C -0.026087 0.000902 5 C -0.002877 0.000612 6 C 0.000434 -0.000064 7 H -0.000007 -0.000006 8 H 0.000000 0.000000 9 H 0.000003 0.000001 10 H 0.014203 -0.000754 11 H 0.000000 0.000000 12 S 0.141502 -0.037283 13 O 8.306596 0.226055 14 H 0.226055 0.388849 Mulliken atomic charges: 1 1 C -0.133653 2 C -0.118816 3 C -0.163318 4 C -0.098294 5 C -0.155202 6 C -0.118122 7 H 0.149735 8 H 0.142981 9 H 0.123542 10 H 0.147474 11 H 0.129738 12 S 0.332990 13 O -0.660612 14 H 0.421557 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.003915 2 C 0.024165 3 C -0.013583 4 C -0.098294 5 C -0.007728 6 C 0.005419 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 S 0.332990 13 O -0.239055 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.075211 2 C 0.046286 3 C -0.118911 4 C 0.184404 5 C -0.144326 6 C 0.046834 7 H 0.042519 8 H 0.019390 9 H 0.001058 10 H 0.054017 11 H 0.016576 12 S 0.206730 13 O -0.524845 14 H 0.245479 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.058635 2 C 0.065676 3 C -0.076392 4 C 0.184404 5 C -0.090309 6 C 0.047892 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 S 0.206730 13 O -0.279366 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1194.8049 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0734 Y= -0.3069 Z= 1.6094 Tot= 1.9587 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.8945 YY= -49.0068 ZZ= -54.3420 XY= -0.7190 XZ= -4.2965 YZ= 1.3524 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5200 YY= 2.4076 ZZ= -2.9276 XY= -0.7190 XZ= -4.2965 YZ= 1.3524 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.7220 YYY= 0.7457 ZZZ= 5.6809 XYY= 1.6521 XXY= -0.0099 XXZ= 14.2244 XZZ= -14.9674 YZZ= 4.0558 YYZ= 1.2712 XYZ= -5.6436 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1080.4597 YYYY= -338.1795 ZZZZ= -66.5891 XXXY= -8.5331 XXXZ= -34.9984 YYYX= -10.3902 YYYZ= 1.1882 ZZZX= -15.3951 ZZZY= 5.2778 XXYY= -240.1493 XXZZ= -195.3749 YYZZ= -75.2285 XXYZ= 11.6162 YYXZ= -3.6854 ZZXY= -12.0636 N-N= 4.042299916182D+02 E-N=-2.469595294206D+03 KE= 7.013655103398D+02 Exact polarizability: 114.461 1.083 84.521 1.021 -1.190 35.366 Approx polarizability: 177.380 -0.502 147.416 3.764 -2.852 54.062 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000067694 0.000283666 -0.000013583 2 6 0.000064043 -0.000215068 0.000039139 3 6 0.000008032 -0.000211346 0.000030531 4 6 -0.000295813 0.000301527 0.000000099 5 6 0.000155835 0.000008853 0.000047343 6 6 -0.000025958 -0.000308895 0.000034247 7 1 0.000132272 0.000097991 -0.000029584 8 1 -0.000158090 0.000067468 -0.000024987 9 1 0.000100567 0.000203025 -0.000018924 10 1 -0.000114245 -0.000010554 -0.000018340 11 1 0.000059083 -0.000099999 0.000006673 12 16 0.000254034 -0.000845753 -0.000310762 13 8 -0.000076946 0.001124612 0.000338827 14 1 -0.000035120 -0.000395529 -0.000080680 ------------------------------------------------------------------- Cartesian Forces: Max 0.001124612 RMS 0.000269391 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 272 primitive gaussians, 136 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 404.2299916182 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 The nuclear repulsion energy is now 404.2299916182 hartrees. Initial guess read from the read-write file: 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. SCF Done: E(RB+HF-LYP) = -705.628139822 A.U. after 10 cycles Convg = 0.6876D-08 -V/T = 2.0061 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 136 NOA= 33 NOB= 33 NVA= 103 NVB= 103 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.17D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 78.10 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.92811 -19.19092 -10.22339 -10.19967 -10.19734 Alpha occ. eigenvalues -- -10.19395 -10.19275 -10.19114 -7.98370 -5.95138 Alpha occ. eigenvalues -- -5.94478 -5.93705 -1.04005 -0.86133 -0.77641 Alpha occ. eigenvalues -- -0.74952 -0.69320 -0.61086 -0.59185 -0.52860 Alpha occ. eigenvalues -- -0.49801 -0.45612 -0.45077 -0.42863 -0.42265 Alpha occ. eigenvalues -- -0.39632 -0.36964 -0.35905 -0.34969 -0.30227 Alpha occ. eigenvalues -- -0.28642 -0.25497 -0.21564 Alpha virt. eigenvalues -- -0.02754 -0.00550 0.00409 0.06013 0.09770 Alpha virt. eigenvalues -- 0.11258 0.14005 0.15277 0.16225 0.18137 Alpha virt. eigenvalues -- 0.19664 0.26352 0.29201 0.29459 0.30034 Alpha virt. eigenvalues -- 0.34093 0.36412 0.37303 0.38866 0.47272 Alpha virt. eigenvalues -- 0.52500 0.53790 0.55838 0.56750 0.58465 Alpha virt. eigenvalues -- 0.59006 0.59543 0.59847 0.60844 0.61867 Alpha virt. eigenvalues -- 0.63430 0.64839 0.68274 0.71352 0.73065 Alpha virt. eigenvalues -- 0.80854 0.82560 0.84123 0.84339 0.86008 Alpha virt. eigenvalues -- 0.86810 0.89338 0.91559 0.91761 0.93717 Alpha virt. eigenvalues -- 0.94471 0.98885 1.00682 1.01894 1.06515 Alpha virt. eigenvalues -- 1.09293 1.12430 1.13364 1.17308 1.23323 Alpha virt. eigenvalues -- 1.25076 1.30018 1.37764 1.40654 1.42159 Alpha virt. eigenvalues -- 1.45666 1.47538 1.48707 1.50744 1.55916 Alpha virt. eigenvalues -- 1.73387 1.75914 1.78810 1.81897 1.82825 Alpha virt. eigenvalues -- 1.88273 1.89354 1.97063 1.97354 2.06917 Alpha virt. eigenvalues -- 2.08259 2.13957 2.14257 2.14658 2.15737 Alpha virt. eigenvalues -- 2.28618 2.29347 2.30274 2.31439 2.47863 Alpha virt. eigenvalues -- 2.53485 2.57526 2.64355 2.66893 2.71064 Alpha virt. eigenvalues -- 2.72649 2.74405 2.77009 3.01843 3.37406 Alpha virt. eigenvalues -- 3.62434 3.96853 4.08559 4.11014 4.13186 Alpha virt. eigenvalues -- 4.32259 4.33400 4.65626 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.855155 0.551549 -0.034456 -0.038852 -0.031842 0.547267 2 C 0.551549 4.846864 0.532353 -0.023936 -0.041584 -0.028774 3 C -0.034456 0.532353 4.948235 0.499301 -0.023669 -0.041357 4 C -0.038852 -0.023936 0.499301 5.099630 0.509451 -0.028827 5 C -0.031842 -0.041584 -0.023669 0.509451 4.942777 0.527377 6 C 0.547267 -0.028774 -0.041357 -0.028827 0.527377 4.851143 7 H 0.004708 -0.040819 0.359654 -0.055302 0.005191 0.000428 8 H -0.043038 0.358995 -0.045302 0.005001 0.000628 0.004749 9 H -0.041897 0.004462 0.000821 0.004841 -0.043472 0.362596 10 H 0.004317 0.000404 0.005152 -0.049793 0.361737 -0.039112 11 H 0.360072 -0.043817 0.005023 0.000605 0.004765 -0.041826 12 S 0.000547 0.002781 -0.043036 0.198819 -0.054443 0.004531 13 O -0.000002 -0.000040 0.000861 -0.026106 -0.002852 0.000424 14 H -0.000004 -0.000006 0.000135 0.000947 0.000562 -0.000062 7 8 9 10 11 12 1 C 0.004708 -0.043038 -0.041897 0.004317 0.360072 0.000547 2 C -0.040819 0.358995 0.004462 0.000404 -0.043817 0.002781 3 C 0.359654 -0.045302 0.000821 0.005152 0.005023 -0.043036 4 C -0.055302 0.005001 0.004841 -0.049793 0.000605 0.198819 5 C 0.005191 0.000628 -0.043472 0.361737 0.004765 -0.054443 6 C 0.000428 0.004749 0.362596 -0.039112 -0.041826 0.004531 7 H 0.601808 -0.006135 0.000016 -0.000146 -0.000173 0.001566 8 H -0.006135 0.605163 -0.000187 0.000014 -0.005654 -0.000158 9 H 0.000016 -0.000187 0.578449 -0.005035 -0.005473 -0.000173 10 H -0.000146 0.000014 -0.005035 0.555077 -0.000155 -0.009046 11 H -0.000173 -0.005654 -0.005473 -0.000155 0.592474 0.000018 12 S 0.001566 -0.000158 -0.000173 -0.009046 0.000018 15.478398 13 O -0.000007 0.000000 0.000003 0.013637 0.000000 0.143251 14 H -0.000007 0.000000 0.000001 -0.000744 0.000000 -0.037132 13 14 1 C -0.000002 -0.000004 2 C -0.000040 -0.000006 3 C 0.000861 0.000135 4 C -0.026106 0.000947 5 C -0.002852 0.000562 6 C 0.000424 -0.000062 7 H -0.000007 -0.000007 8 H 0.000000 0.000000 9 H 0.000003 0.000001 10 H 0.013637 -0.000744 11 H 0.000000 0.000000 12 S 0.143251 -0.037132 13 O 8.296114 0.226961 14 H 0.226961 0.384581 Mulliken atomic charges: 1 1 C -0.133523 2 C -0.118432 3 C -0.163713 4 C -0.095779 5 C -0.154626 6 C -0.118555 7 H 0.129218 8 H 0.125923 9 H 0.145049 10 H 0.163693 11 H 0.134142 12 S 0.314078 13 O -0.652244 14 H 0.424770 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000619 2 C 0.007491 3 C -0.034495 4 C -0.095779 5 C 0.009067 6 C 0.026494 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 S 0.314078 13 O -0.227475 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.073308 2 C 0.040796 3 C -0.118674 4 C 0.181233 5 C -0.141813 6 C 0.050264 7 H 0.027638 8 H 0.005155 9 H 0.018796 10 H 0.064899 11 H 0.020218 12 S 0.187605 13 O -0.513713 14 H 0.250903 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.053090 2 C 0.045952 3 C -0.091036 4 C 0.181233 5 C -0.076914 6 C 0.069060 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 S 0.187605 13 O -0.262810 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1194.7509 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0832 Y= 0.5056 Z= 1.5980 Tot= 1.9957 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.8166 YY= -49.0017 ZZ= -54.3524 XY= -0.2349 XZ= -4.4054 YZ= 1.3594 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5736 YY= 2.3885 ZZ= -2.9622 XY= -0.2349 XZ= -4.4054 YZ= 1.3594 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5920 YYY= 4.8883 ZZZ= 5.6643 XYY= 1.8351 XXY= 3.1789 XXZ= 14.2927 XZZ= -14.9429 YZZ= 4.5573 YYZ= 1.1327 XYZ= -5.6389 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1079.3263 YYYY= -337.8509 ZZZZ= -66.6259 XXXY= -5.0069 XXXZ= -35.8436 YYYX= -6.7689 YYYZ= 1.1781 ZZZX= -15.6170 ZZZY= 5.2929 XXYY= -239.9508 XXZZ= -195.3722 YYZZ= -75.2480 XXYZ= 11.8229 YYXZ= -4.0713 ZZXY= -11.8210 N-N= 4.042299916182D+02 E-N=-2.469594343711D+03 KE= 7.013611252132D+02 Exact polarizability: 114.318 0.959 84.636 1.038 -1.180 35.360 Approx polarizability: 176.939 -0.633 147.791 3.729 -2.820 54.061 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058329 -0.000185673 0.000003293 2 6 -0.000126959 0.000167654 -0.000030241 3 6 0.000093512 0.000135454 -0.000008168 4 6 0.000212938 -0.000096637 -0.000031018 5 6 -0.000257234 -0.000120474 -0.000023672 6 6 0.000147777 0.000276310 -0.000025601 7 1 -0.000129545 -0.000124230 0.000026643 8 1 0.000164136 -0.000082239 0.000034540 9 1 -0.000112597 -0.000166779 0.000013531 10 1 0.000130957 0.000034663 -0.000014890 11 1 -0.000063715 0.000109292 0.000003735 12 16 -0.000214621 0.000752722 0.000313106 13 8 0.000071682 -0.001095452 -0.000297705 14 1 0.000025339 0.000395388 0.000036448 ------------------------------------------------------------------- Cartesian Forces: Max 0.001095452 RMS 0.000251272 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 272 primitive gaussians, 136 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 404.2299916182 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 The nuclear repulsion energy is now 404.2299916182 hartrees. Initial guess read from the read-write file: 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. SCF Done: E(RB+HF-LYP) = -705.626785884 A.U. after 9 cycles Convg = 0.6960D-08 -V/T = 2.0061 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 136 NOA= 33 NOB= 33 NVA= 103 NVB= 103 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 1.04D-15 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 78.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.92746 -19.19238 -10.22319 -10.19849 -10.19640 Alpha occ. eigenvalues -- -10.19536 -10.19377 -10.19153 -7.98302 -5.95076 Alpha occ. eigenvalues -- -5.94407 -5.93630 -1.04166 -0.86133 -0.77644 Alpha occ. eigenvalues -- -0.74958 -0.69333 -0.61095 -0.59213 -0.52912 Alpha occ. eigenvalues -- -0.49865 -0.45644 -0.45091 -0.42897 -0.42309 Alpha occ. eigenvalues -- -0.39623 -0.36982 -0.35977 -0.34990 -0.30263 Alpha occ. eigenvalues -- -0.28639 -0.25507 -0.21516 Alpha virt. eigenvalues -- -0.02744 -0.00557 0.00407 0.06029 0.09379 Alpha virt. eigenvalues -- 0.11277 0.13986 0.15268 0.16239 0.18310 Alpha virt. eigenvalues -- 0.19303 0.26520 0.29223 0.29432 0.29996 Alpha virt. eigenvalues -- 0.34200 0.36596 0.37418 0.38999 0.47263 Alpha virt. eigenvalues -- 0.52473 0.53778 0.55840 0.56749 0.58421 Alpha virt. eigenvalues -- 0.59028 0.59539 0.59854 0.60767 0.61849 Alpha virt. eigenvalues -- 0.63398 0.64850 0.68304 0.71331 0.73016 Alpha virt. eigenvalues -- 0.80667 0.82858 0.84037 0.84229 0.85848 Alpha virt. eigenvalues -- 0.86830 0.89390 0.91461 0.91678 0.93602 Alpha virt. eigenvalues -- 0.94497 0.98812 1.00746 1.01792 1.06381 Alpha virt. eigenvalues -- 1.09284 1.12401 1.13259 1.17235 1.23313 Alpha virt. eigenvalues -- 1.25060 1.29986 1.37740 1.40652 1.42122 Alpha virt. eigenvalues -- 1.45631 1.47517 1.48689 1.50729 1.55930 Alpha virt. eigenvalues -- 1.73214 1.75904 1.78765 1.81755 1.82804 Alpha virt. eigenvalues -- 1.88242 1.89260 1.97054 1.97332 2.06915 Alpha virt. eigenvalues -- 2.08238 2.13950 2.14249 2.14651 2.15727 Alpha virt. eigenvalues -- 2.28472 2.29323 2.30263 2.31427 2.47677 Alpha virt. eigenvalues -- 2.53471 2.57516 2.64344 2.66884 2.71056 Alpha virt. eigenvalues -- 2.72646 2.74386 2.76996 3.01833 3.37394 Alpha virt. eigenvalues -- 3.62243 3.96924 4.08559 4.10996 4.13186 Alpha virt. eigenvalues -- 4.32250 4.33392 4.65616 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.856165 0.551569 -0.034729 -0.038839 -0.031575 0.547298 2 C 0.551569 4.842910 0.533115 -0.024090 -0.041690 -0.028666 3 C -0.034729 0.533115 4.944850 0.499665 -0.023709 -0.041340 4 C -0.038839 -0.024090 0.499665 5.098779 0.509439 -0.028783 5 C -0.031575 -0.041690 -0.023709 0.509439 4.944772 0.526855 6 C 0.547298 -0.028666 -0.041340 -0.028783 0.526855 4.855602 7 H 0.004617 -0.039383 0.360868 -0.054306 0.005095 0.000456 8 H -0.042835 0.360146 -0.043842 0.004916 0.000646 0.004681 9 H -0.042768 0.004551 0.000803 0.004943 -0.044820 0.361286 10 H 0.004382 0.000385 0.005206 -0.050096 0.361120 -0.040591 11 H 0.359744 -0.043203 0.005051 0.000600 0.004791 -0.043039 12 S 0.000556 0.002800 -0.043414 0.200160 -0.053883 0.004462 13 O -0.000002 -0.000040 0.000841 -0.025973 -0.002847 0.000428 14 H -0.000004 -0.000006 0.000146 0.001067 0.000612 -0.000066 7 8 9 10 11 12 1 C 0.004617 -0.042835 -0.042768 0.004382 0.359744 0.000556 2 C -0.039383 0.360146 0.004551 0.000385 -0.043203 0.002800 3 C 0.360868 -0.043842 0.000803 0.005206 0.005051 -0.043414 4 C -0.054306 0.004916 0.004943 -0.050096 0.000600 0.200160 5 C 0.005095 0.000646 -0.044820 0.361120 0.004791 -0.053883 6 C 0.000456 0.004681 0.361286 -0.040591 -0.043039 0.004462 7 H 0.588797 -0.005937 0.000016 -0.000145 -0.000172 0.001427 8 H -0.005937 0.594698 -0.000188 0.000014 -0.005603 -0.000155 9 H 0.000016 -0.000188 0.592143 -0.005198 -0.005609 -0.000174 10 H -0.000145 0.000014 -0.005198 0.564250 -0.000156 -0.008962 11 H -0.000172 -0.005603 -0.005609 -0.000156 0.596037 0.000018 12 S 0.001427 -0.000155 -0.000174 -0.008962 0.000018 15.466610 13 O -0.000007 0.000000 0.000003 0.013812 0.000000 0.142238 14 H -0.000007 0.000000 0.000001 -0.000745 0.000000 -0.038271 13 14 1 C -0.000002 -0.000004 2 C -0.000040 -0.000006 3 C 0.000841 0.000146 4 C -0.025973 0.001067 5 C -0.002847 0.000612 6 C 0.000428 -0.000066 7 H -0.000007 -0.000007 8 H 0.000000 0.000000 9 H 0.000003 0.000001 10 H 0.013812 -0.000745 11 H 0.000000 0.000000 12 S 0.142238 -0.038271 13 O 8.300712 0.225289 14 H 0.225289 0.393182 Mulliken atomic charges: 1 1 C -0.133578 2 C -0.118397 3 C -0.163511 4 C -0.097481 5 C -0.154806 6 C -0.118581 7 H 0.138683 8 H 0.133459 9 H 0.135011 10 H 0.156725 11 H 0.131542 12 S 0.326588 13 O -0.654454 14 H 0.418800 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.002036 2 C 0.015062 3 C -0.024828 4 C -0.097481 5 C 0.001920 6 C 0.016430 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 S 0.326588 13 O -0.235654 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.074525 2 C 0.043617 3 C -0.118895 4 C 0.183189 5 C -0.143077 6 C 0.048816 7 H 0.034479 8 H 0.011493 9 H 0.010503 10 H 0.060233 11 H 0.018080 12 S 0.200445 13 O -0.516200 14 H 0.241842 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.056445 2 C 0.055110 3 C -0.084415 4 C 0.183189 5 C -0.082844 6 C 0.059319 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 S 0.200445 13 O -0.274358 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1194.8216 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0736 Y= 0.1049 Z= 1.4338 Tot= 1.7943 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.9078 YY= -49.0013 ZZ= -54.3567 XY= -0.4230 XZ= -4.3176 YZ= 1.3531 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5141 YY= 2.4206 ZZ= -2.9348 XY= -0.4230 XZ= -4.3176 YZ= 1.3531 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.6449 YYY= 2.8900 ZZZ= 5.3920 XYY= 1.7382 XXY= 1.5484 XXZ= 13.5543 XZZ= -14.9313 YZZ= 4.2997 YYZ= 0.9665 XYZ= -5.6292 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1080.6133 YYYY= -337.9643 ZZZZ= -66.6320 XXXY= -6.3537 XXXZ= -35.2185 YYYX= -8.3529 YYYZ= 1.1721 ZZZX= -15.3149 ZZZY= 5.2751 XXYY= -240.1320 XXZZ= -195.5590 YYZZ= -75.2565 XXYZ= 11.6314 YYXZ= -3.9213 ZZXY= -11.8155 N-N= 4.042299916182D+02 E-N=-2.469586688666D+03 KE= 7.013648521380D+02 Exact polarizability: 114.417 1.012 84.569 0.988 -1.182 35.390 Approx polarizability: 177.202 -0.543 147.562 3.740 -2.836 54.111 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021934 0.000053684 0.000227575 2 6 -0.000070455 0.000005956 0.000176003 3 6 0.000084357 -0.000012974 0.000252401 4 6 -0.000134736 0.000166701 0.000006033 5 6 -0.000077720 -0.000017009 0.000230437 6 6 0.000060087 0.000003458 0.000173641 7 1 0.000003228 -0.000029858 -0.000218683 8 1 0.000017895 -0.000026979 -0.000201956 9 1 -0.000012203 -0.000021561 -0.000208221 10 1 0.000039638 -0.000011473 -0.000234381 11 1 0.000012624 -0.000002088 -0.000212055 12 16 0.000118965 -0.000374902 -0.000088488 13 8 -0.000086613 0.000284017 0.000447947 14 1 0.000066866 -0.000016970 -0.000350251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000447947 RMS 0.000163036 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 272 primitive gaussians, 136 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 404.2299916182 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 The nuclear repulsion energy is now 404.2299916182 hartrees. Initial guess read from the read-write file: 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. SCF Done: E(RB+HF-LYP) = -705.629170470 A.U. after 9 cycles Convg = 0.6936D-08 -V/T = 2.0061 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 136 NOA= 33 NOB= 33 NVA= 103 NVB= 103 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.67D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 78.09 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.92749 -19.19094 -10.22317 -10.19823 -10.19606 Alpha occ. eigenvalues -- -10.19548 -10.19396 -10.19140 -7.98307 -5.95078 Alpha occ. eigenvalues -- -5.94413 -5.93639 -1.04007 -0.86125 -0.77630 Alpha occ. eigenvalues -- -0.74951 -0.69304 -0.61086 -0.59187 -0.52855 Alpha occ. eigenvalues -- -0.49797 -0.45640 -0.45059 -0.42872 -0.42278 Alpha occ. eigenvalues -- -0.39620 -0.36964 -0.35943 -0.34983 -0.30222 Alpha occ. eigenvalues -- -0.28622 -0.25502 -0.21524 Alpha virt. eigenvalues -- -0.02697 -0.00549 0.00436 0.06102 0.09935 Alpha virt. eigenvalues -- 0.11304 0.14005 0.15268 0.16252 0.18388 Alpha virt. eigenvalues -- 0.19250 0.26515 0.29202 0.29367 0.30009 Alpha virt. eigenvalues -- 0.34042 0.36519 0.37523 0.38937 0.47265 Alpha virt. eigenvalues -- 0.52492 0.53793 0.55841 0.56744 0.58489 Alpha virt. eigenvalues -- 0.59031 0.59562 0.59841 0.60801 0.61812 Alpha virt. eigenvalues -- 0.63421 0.64862 0.68305 0.71396 0.72994 Alpha virt. eigenvalues -- 0.80750 0.82912 0.84053 0.84259 0.85939 Alpha virt. eigenvalues -- 0.86838 0.89394 0.91497 0.91699 0.93738 Alpha virt. eigenvalues -- 0.94531 0.98841 1.00746 1.01882 1.06401 Alpha virt. eigenvalues -- 1.09304 1.12430 1.13292 1.17240 1.23331 Alpha virt. eigenvalues -- 1.25080 1.29992 1.37783 1.40647 1.42158 Alpha virt. eigenvalues -- 1.45643 1.47537 1.48704 1.50736 1.55926 Alpha virt. eigenvalues -- 1.73313 1.75913 1.78798 1.81840 1.82811 Alpha virt. eigenvalues -- 1.88262 1.89328 1.97063 1.97334 2.06923 Alpha virt. eigenvalues -- 2.08246 2.13956 2.14257 2.14658 2.15733 Alpha virt. eigenvalues -- 2.28588 2.29340 2.30272 2.31435 2.47817 Alpha virt. eigenvalues -- 2.53479 2.57524 2.64350 2.66892 2.71063 Alpha virt. eigenvalues -- 2.72654 2.74392 2.77003 3.01840 3.37401 Alpha virt. eigenvalues -- 3.62368 3.96912 4.08571 4.11001 4.13187 Alpha virt. eigenvalues -- 4.32257 4.33398 4.65623 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.855806 0.551662 -0.034872 -0.038840 -0.031407 0.547269 2 C 0.551662 4.842594 0.533669 -0.024435 -0.041664 -0.028724 3 C -0.034872 0.533669 4.942989 0.499698 -0.023583 -0.041336 4 C -0.038840 -0.024435 0.499698 5.098337 0.508843 -0.028444 5 C -0.031407 -0.041664 -0.023583 0.508843 4.947564 0.526128 6 C 0.547269 -0.028724 -0.041336 -0.028444 0.526128 4.856084 7 H 0.004596 -0.039077 0.361030 -0.054218 0.005092 0.000456 8 H -0.042582 0.360303 -0.043502 0.004893 0.000649 0.004654 9 H -0.042811 0.004569 0.000798 0.004958 -0.045136 0.361189 10 H 0.004407 0.000377 0.005247 -0.050400 0.360836 -0.040902 11 H 0.359848 -0.042976 0.005040 0.000599 0.004785 -0.043084 12 S 0.000553 0.002676 -0.042533 0.201039 -0.054702 0.004558 13 O -0.000002 -0.000040 0.000853 -0.026210 -0.002878 0.000430 14 H -0.000004 -0.000005 0.000131 0.000787 0.000561 -0.000061 7 8 9 10 11 12 1 C 0.004596 -0.042582 -0.042811 0.004407 0.359848 0.000553 2 C -0.039077 0.360303 0.004569 0.000377 -0.042976 0.002676 3 C 0.361030 -0.043502 0.000798 0.005247 0.005040 -0.042533 4 C -0.054218 0.004893 0.004958 -0.050400 0.000599 0.201039 5 C 0.005092 0.000649 -0.045136 0.360836 0.004785 -0.054702 6 C 0.000456 0.004654 0.361189 -0.040902 -0.043084 0.004558 7 H 0.586371 -0.005893 0.000016 -0.000145 -0.000171 0.001548 8 H -0.005893 0.591841 -0.000188 0.000014 -0.005569 -0.000155 9 H 0.000016 -0.000188 0.593900 -0.005236 -0.005616 -0.000175 10 H -0.000145 0.000014 -0.005236 0.567352 -0.000157 -0.009195 11 H -0.000171 -0.005569 -0.005616 -0.000157 0.594949 0.000018 12 S 0.001548 -0.000155 -0.000175 -0.009195 0.000018 15.469540 13 O -0.000007 0.000000 0.000003 0.014026 0.000000 0.142517 14 H -0.000007 0.000000 0.000001 -0.000754 0.000000 -0.036169 13 14 1 C -0.000002 -0.000004 2 C -0.000040 -0.000005 3 C 0.000853 0.000131 4 C -0.026210 0.000787 5 C -0.002878 0.000561 6 C 0.000430 -0.000061 7 H -0.000007 -0.000007 8 H 0.000000 0.000000 9 H 0.000003 0.000001 10 H 0.014026 -0.000754 11 H 0.000000 0.000000 12 S 0.142517 -0.036169 13 O 8.302032 0.227673 14 H 0.227673 0.380365 Mulliken atomic charges: 1 1 C -0.133625 2 C -0.118928 3 C -0.163628 4 C -0.096606 5 C -0.155089 6 C -0.118217 7 H 0.140408 8 H 0.135533 9 H 0.133726 10 H 0.154528 11 H 0.132333 12 S 0.320479 13 O -0.658397 14 H 0.427483 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.001292 2 C 0.016605 3 C -0.023220 4 C -0.096606 5 C -0.000561 6 C 0.015509 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 S 0.320479 13 O -0.230914 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.074028 2 C 0.043406 3 C -0.118729 4 C 0.182430 5 C -0.143091 6 C 0.048213 7 H 0.035757 8 H 0.013115 9 H 0.009460 10 H 0.058728 11 H 0.018706 12 S 0.193931 13 O -0.522358 14 H 0.254461 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.055323 2 C 0.056521 3 C -0.082972 4 C 0.182430 5 C -0.084363 6 C 0.057673 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 S 0.193931 13 O -0.267897 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1194.7303 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0835 Y= 0.0935 Z= 1.7735 Tot= 2.0804 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.8031 YY= -49.0015 ZZ= -54.3383 XY= -0.5301 XZ= -4.3837 YZ= 1.3581 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5778 YY= 2.3795 ZZ= -2.9573 XY= -0.5301 XZ= -4.3837 YZ= 1.3581 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.6768 YYY= 2.7437 ZZZ= 5.9528 XYY= 1.7561 XXY= 1.6188 XXZ= 14.9614 XZZ= -14.9772 YZZ= 4.3130 YYZ= 1.4370 XYZ= -5.6532 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1079.1658 YYYY= -337.9997 ZZZZ= -66.5861 XXXY= -7.1847 XXXZ= -35.6180 YYYX= -8.7975 YYYZ= 1.1901 ZZZX= -15.6956 ZZZY= 5.2942 XXYY= -239.9446 XXZZ= -195.1918 YYZZ= -75.2172 XXYZ= 11.8043 YYXZ= -3.8341 ZZXY= -12.0679 N-N= 4.042299916182D+02 E-N=-2.469603316843D+03 KE= 7.013617335479D+02 Exact polarizability: 114.359 1.030 84.579 1.071 -1.187 35.337 Approx polarizability: 177.111 -0.590 147.626 3.753 -2.835 54.013 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008032 0.000042968 -0.000237347 2 6 0.000003959 -0.000054043 -0.000164162 3 6 0.000020370 -0.000061475 -0.000226515 4 6 0.000054092 0.000035662 -0.000037115 5 6 -0.000015580 -0.000095549 -0.000209745 6 6 0.000057223 -0.000034112 -0.000167853 7 1 0.000005414 0.000033746 0.000214703 8 1 -0.000021533 0.000032016 0.000211135 9 1 -0.000007983 0.000023929 0.000203224 10 1 -0.000015096 0.000017257 0.000201353 11 1 -0.000017950 0.000008913 0.000222737 12 16 -0.000079811 0.000310357 0.000085239 13 8 0.000086500 -0.000275768 -0.000420055 14 1 -0.000077638 0.000016100 0.000324400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000420055 RMS 0.000149841 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 1.9796104080D-03 Isotropic polarizability= 78.11 Bohr**3. 1 2 3 1 0.114402D+03 2 0.102224D+01 0.845757D+02 3 0.102996D+01 -0.118454D+01 0.353633D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 1.9416348000D-04 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 2 D= 3.4593896703D-03 Max difference in off-diagonal hyperpolarizabilities= 3.6321165933D-02 YXX Final packed hyperpolarizability: K= 1 block: 1 1 0.325526D+03 K= 2 block: 1 2 1 0.377621D+02 2 0.326082D+02 -0.304937D+02 K= 3 block: 1 2 3 1 0.152565D+02 2 -0.464753D+01 -0.263645D+01 3 -0.217416D+02 0.146845D+01 0.140535D+02 Full mass-weighted force constant matrix: Low frequencies --- -8.6726 -3.1251 -0.0029 -0.0019 0.0004 6.4917 Low frequencies --- 44.7911 157.3636 206.6623 Diagonal vibrational polarizability: 54.0615875 24.9859998 4.0762674 Diagonal vibrational hyperpolarizability: 121.0031035 256.8892170 9.6942207 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 44.7498 157.3602 206.6621 Red. masses -- 5.8203 4.3701 5.9580 Frc consts -- 0.0069 0.0638 0.1499 IR Inten -- 3.8377 0.5620 2.0156 Raman Activ -- 2.6634 4.4305 1.3364 Depolar (P) -- 0.7145 0.6975 0.6625 Depolar (U) -- 0.8335 0.8218 0.7970 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.05 -0.06 0.08 0.19 0.06 -0.07 0.20 2 6 -0.02 0.00 0.18 0.02 0.04 0.04 -0.05 -0.04 0.02 3 6 -0.02 0.02 0.13 0.05 -0.06 -0.17 -0.06 0.08 -0.21 4 6 0.00 0.01 -0.07 -0.01 -0.11 -0.19 0.02 0.15 -0.20 5 6 0.02 0.00 -0.20 -0.08 -0.09 -0.17 0.13 0.11 -0.21 6 6 0.02 -0.01 -0.12 -0.11 0.01 0.03 0.16 -0.01 0.01 7 1 -0.05 0.04 0.25 0.11 -0.09 -0.24 -0.15 0.11 -0.27 8 1 -0.04 0.01 0.33 0.07 0.09 0.12 -0.14 -0.11 0.09 9 1 0.04 -0.02 -0.21 -0.18 0.04 0.09 0.25 -0.04 0.08 10 1 0.04 0.00 -0.32 -0.12 -0.14 -0.23 0.21 0.18 -0.27 11 1 0.00 -0.02 0.10 -0.08 0.15 0.40 0.06 -0.15 0.46 12 16 0.00 0.05 -0.20 -0.05 -0.02 0.07 0.03 -0.02 0.14 13 8 0.01 -0.09 0.38 0.23 0.12 0.04 -0.26 -0.14 0.00 14 1 0.09 -0.43 0.41 0.48 0.27 0.05 -0.12 0.02 0.00 4 5 6 A A A Frequencies -- 331.0494 405.5666 410.3572 Red. masses -- 5.2065 1.6385 3.0471 Frc consts -- 0.3362 0.1588 0.3023 IR Inten -- 0.9903 75.9744 0.8501 Raman Activ -- 5.0578 2.0006 0.4775 Depolar (P) -- 0.4095 0.3937 0.6847 Depolar (U) -- 0.5810 0.5650 0.8129 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.07 0.04 0.06 0.00 -0.06 0.05 0.00 -0.03 2 6 0.21 0.05 0.01 0.03 0.02 -0.02 0.00 0.03 0.22 3 6 0.21 -0.10 -0.03 0.02 0.04 0.08 0.01 0.02 -0.18 4 6 0.06 -0.17 0.02 -0.01 0.00 -0.06 -0.02 0.02 -0.03 5 6 0.06 -0.18 -0.02 0.04 0.00 0.00 0.01 0.03 0.22 6 6 0.03 -0.04 -0.03 0.05 0.00 0.09 0.05 -0.02 -0.18 7 1 0.36 -0.15 -0.09 0.03 0.04 0.20 0.02 0.00 -0.38 8 1 0.27 0.09 0.00 0.01 0.00 -0.04 -0.04 0.03 0.46 9 1 -0.10 0.01 -0.07 0.03 0.01 0.19 0.06 -0.03 -0.39 10 1 0.02 -0.21 -0.04 0.07 0.03 -0.02 0.03 0.08 0.45 11 1 0.12 0.17 0.07 0.07 -0.01 -0.12 0.05 -0.02 -0.07 12 16 -0.15 0.10 0.00 -0.08 -0.03 -0.02 -0.06 -0.03 -0.01 13 8 -0.25 0.08 0.02 -0.05 -0.02 0.00 0.01 -0.01 0.00 14 1 -0.58 -0.10 0.00 0.83 0.41 0.04 0.29 0.11 0.02 7 8 9 A A A Frequencies -- 453.7151 490.6470 628.9320 Red. masses -- 3.3851 3.1400 6.4247 Frc consts -- 0.4106 0.4454 1.4973 IR Inten -- 55.9460 13.1391 0.1980 Raman Activ -- 1.9515 0.3461 4.0581 Depolar (P) -- 0.7240 0.4906 0.7470 Depolar (U) -- 0.8399 0.6583 0.8552 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.00 0.01 0.03 0.02 0.20 0.02 -0.14 0.03 2 6 -0.01 -0.05 0.02 0.00 0.01 -0.13 0.29 -0.19 0.02 3 6 0.01 -0.13 -0.03 -0.01 0.03 -0.03 0.19 0.25 0.00 4 6 0.06 -0.06 0.03 -0.04 0.04 0.31 -0.02 0.14 -0.01 5 6 -0.07 -0.05 0.03 0.03 0.01 -0.02 -0.27 0.17 -0.02 6 6 -0.11 0.00 -0.05 0.04 0.00 -0.13 -0.20 -0.28 0.00 7 1 0.00 -0.12 -0.10 0.02 0.00 -0.30 0.03 0.30 -0.02 8 1 0.07 0.02 0.03 -0.01 -0.03 -0.42 0.17 -0.30 -0.01 9 1 -0.10 -0.01 -0.13 0.05 -0.02 -0.41 -0.04 -0.34 -0.02 10 1 -0.16 -0.13 0.00 0.07 0.01 -0.30 -0.15 0.27 -0.03 11 1 -0.13 0.04 0.02 0.03 0.00 0.29 -0.06 0.27 -0.01 12 16 0.16 0.12 0.00 -0.05 -0.03 -0.04 0.00 0.00 -0.01 13 8 -0.17 -0.04 0.00 0.02 -0.02 0.00 -0.01 0.03 0.01 14 1 0.75 0.43 0.04 0.41 0.16 0.02 0.02 0.03 0.01 10 11 12 A A A Frequencies -- 702.9597 706.1917 752.8107 Red. masses -- 4.1892 3.5937 1.4427 Frc consts -- 1.2197 1.0559 0.4817 IR Inten -- 6.4747 12.8481 45.2898 Raman Activ -- 3.0422 2.7371 1.8177 Depolar (P) -- 0.4073 0.4302 0.5356 Depolar (U) -- 0.5788 0.6016 0.6976 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.02 -0.12 -0.14 -0.04 -0.12 0.00 0.01 0.09 2 6 -0.07 0.14 0.15 0.05 -0.11 0.16 -0.01 0.01 0.02 3 6 -0.06 0.12 -0.13 0.06 -0.11 -0.09 -0.01 0.01 0.08 4 6 -0.18 -0.02 0.14 0.14 0.05 0.15 0.00 -0.01 -0.13 5 6 -0.02 -0.15 -0.12 0.02 0.13 -0.12 0.00 0.00 0.07 6 6 -0.03 -0.15 0.17 0.01 0.15 0.14 0.00 0.00 0.02 7 1 0.10 0.04 -0.44 -0.05 -0.10 -0.46 0.01 -0.03 -0.27 8 1 -0.22 0.00 0.03 0.19 -0.01 -0.04 0.02 -0.04 -0.54 9 1 -0.22 -0.09 0.04 0.21 0.07 -0.02 0.02 -0.04 -0.50 10 1 0.12 -0.07 -0.40 -0.06 0.02 -0.44 0.02 -0.02 -0.21 11 1 0.18 0.02 -0.45 -0.12 -0.07 -0.49 0.03 -0.04 -0.54 12 16 0.06 0.05 0.01 -0.06 -0.04 -0.01 0.00 0.02 0.01 13 8 0.02 -0.06 -0.01 -0.01 0.03 0.01 0.01 -0.03 0.00 14 1 0.03 -0.01 -0.01 0.02 0.02 0.01 -0.05 -0.04 -0.01 13 14 15 A A A Frequencies -- 762.2475 854.1927 910.5245 Red. masses -- 13.7066 1.2507 1.3317 Frc consts -- 4.6922 0.5377 0.6505 IR Inten -- 58.5492 0.1214 2.3330 Raman Activ -- 5.5303 4.7497 1.3927 Depolar (P) -- 0.3417 0.7318 0.7500 Depolar (U) -- 0.5093 0.8451 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 0.03 0.00 0.00 -0.02 -0.01 0.01 0.10 2 6 -0.08 0.08 0.02 0.00 0.00 0.06 0.00 0.00 0.02 3 6 -0.05 0.04 0.01 0.00 0.01 0.09 0.00 -0.01 -0.09 4 6 -0.04 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.05 5 6 0.00 -0.05 0.01 0.00 0.00 -0.07 0.01 -0.01 -0.09 6 6 0.01 -0.05 0.02 0.00 0.00 -0.07 0.00 0.00 -0.02 7 1 0.03 0.00 -0.18 0.03 -0.06 -0.58 -0.02 0.05 0.51 8 1 -0.15 -0.01 -0.24 0.02 -0.03 -0.41 0.01 -0.01 -0.15 9 1 -0.07 -0.04 -0.19 -0.02 0.03 0.49 -0.01 0.01 0.09 10 1 0.01 -0.05 -0.02 -0.03 0.03 0.47 -0.03 0.04 0.56 11 1 0.09 -0.06 -0.25 -0.01 0.01 0.10 0.03 -0.04 -0.60 12 16 0.19 -0.33 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.31 0.63 0.15 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.04 0.17 0.20 0.02 0.00 0.00 0.03 0.02 0.00 16 17 18 A A A Frequencies -- 968.3132 994.8666 1012.7372 Red. masses -- 1.3386 1.2431 6.2236 Frc consts -- 0.7395 0.7249 3.7609 IR Inten -- 0.0570 0.3749 0.7161 Raman Activ -- 0.1795 0.4162 29.1980 Depolar (P) -- 0.6904 0.7489 0.1388 Depolar (U) -- 0.8169 0.8564 0.2438 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.00 0.01 0.08 -0.37 -0.07 -0.01 2 6 0.01 -0.01 -0.10 0.00 0.00 -0.06 0.05 -0.07 0.02 3 6 0.00 0.01 0.07 0.00 0.00 0.02 0.11 0.38 -0.04 4 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.04 -0.01 0.00 5 6 0.01 -0.01 -0.08 -0.01 0.01 0.05 0.24 -0.32 0.05 6 6 0.00 0.01 0.08 0.01 -0.01 -0.09 0.02 0.08 -0.02 7 1 0.03 -0.04 -0.43 0.02 -0.03 -0.21 0.05 0.42 0.01 8 1 -0.03 0.04 0.60 -0.02 0.04 0.43 0.01 -0.08 -0.03 9 1 0.02 -0.03 -0.42 -0.02 0.04 0.58 -0.03 0.08 0.05 10 1 -0.02 0.03 0.47 0.02 -0.02 -0.38 0.22 -0.37 -0.03 11 1 0.00 -0.01 -0.15 0.03 -0.04 -0.51 -0.38 -0.07 -0.02 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 14 1 0.02 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.02 0.00 19 20 21 A A A Frequencies -- 1052.4504 1101.5846 1111.8013 Red. masses -- 2.8173 2.5123 1.7595 Frc consts -- 1.8386 1.7962 1.2815 IR Inten -- 6.2131 5.7840 4.3417 Raman Activ -- 19.9695 19.5498 6.3156 Depolar (P) -- 0.1024 0.1370 0.2293 Depolar (U) -- 0.1857 0.2410 0.3730 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 -0.03 -0.01 0.07 -0.04 0.01 -0.01 -0.09 0.01 2 6 -0.10 0.22 -0.02 -0.12 0.06 -0.01 -0.03 0.03 0.00 3 6 0.07 -0.03 0.00 0.03 0.10 0.00 0.10 0.04 0.00 4 6 0.10 0.02 0.01 0.30 0.02 0.02 -0.12 -0.08 0.00 5 6 0.05 0.06 -0.01 -0.06 -0.04 0.00 -0.11 0.05 -0.01 6 6 -0.01 -0.24 0.02 -0.04 -0.02 0.00 0.07 0.09 0.00 7 1 0.37 -0.12 0.04 -0.11 0.16 -0.02 0.60 -0.13 0.06 8 1 0.17 0.47 -0.03 -0.43 -0.19 0.00 -0.12 -0.04 -0.01 9 1 0.34 -0.37 0.03 -0.14 0.01 -0.01 0.38 -0.01 0.02 10 1 0.29 0.26 0.01 -0.52 -0.45 0.02 -0.28 -0.09 -0.01 11 1 -0.18 -0.04 0.00 0.12 -0.30 0.02 0.08 -0.55 0.04 12 16 -0.02 0.00 0.00 -0.03 0.00 0.00 0.02 0.01 0.00 13 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 0.01 -0.02 0.00 0.00 0.02 0.00 -0.01 0.02 0.00 22 23 24 A A A Frequencies -- 1192.8436 1211.3888 1221.7794 Red. masses -- 1.1023 1.1486 1.0862 Frc consts -- 0.9241 0.9931 0.9553 IR Inten -- 0.4214 3.4943 39.3647 Raman Activ -- 6.8344 3.8744 12.6979 Depolar (P) -- 0.7466 0.6110 0.4075 Depolar (U) -- 0.8549 0.7585 0.5790 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 -0.03 0.00 -0.05 -0.03 0.00 -0.01 0.00 0.00 3 6 0.01 -0.01 0.00 0.06 -0.01 0.00 0.01 0.00 0.00 4 6 0.00 0.00 0.00 0.02 0.00 0.00 0.01 -0.01 0.00 5 6 -0.01 -0.01 0.00 0.04 0.03 0.00 0.02 0.02 0.00 6 6 0.05 -0.02 0.00 -0.05 0.01 0.00 -0.02 0.00 0.00 7 1 0.16 -0.06 0.02 0.43 -0.14 0.04 0.10 -0.04 0.00 8 1 -0.36 -0.30 0.00 -0.40 -0.33 0.00 -0.11 -0.09 0.00 9 1 0.48 -0.16 0.03 -0.45 0.15 -0.03 -0.11 0.03 -0.01 10 1 -0.15 -0.13 0.01 0.35 0.30 0.00 0.10 0.09 0.00 11 1 -0.12 0.65 -0.05 -0.01 0.01 0.00 -0.01 0.03 0.00 12 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.02 13 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.02 -0.04 0.04 14 1 0.01 -0.02 0.00 0.12 -0.24 0.01 -0.44 0.86 -0.03 25 26 27 A A A Frequencies -- 1332.4402 1362.3320 1487.6050 Red. masses -- 2.6080 1.9651 2.1749 Frc consts -- 2.7281 2.1488 2.8358 IR Inten -- 1.7986 0.3039 6.8735 Raman Activ -- 0.5023 1.6343 1.0147 Depolar (P) -- 0.4802 0.7384 0.7460 Depolar (U) -- 0.6488 0.8495 0.8545 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.08 -0.01 -0.03 0.15 -0.01 -0.03 0.11 -0.01 2 6 -0.09 -0.11 0.00 -0.06 -0.04 0.00 0.15 0.04 0.00 3 6 0.08 -0.07 0.01 0.15 -0.03 0.01 -0.07 -0.08 0.00 4 6 -0.05 0.28 -0.02 0.00 0.02 0.00 -0.03 0.14 -0.01 5 6 -0.04 -0.08 0.00 -0.14 -0.09 0.00 0.11 -0.03 0.01 6 6 0.12 -0.07 0.01 0.07 -0.01 0.00 -0.15 -0.03 -0.01 7 1 0.45 -0.20 0.05 -0.53 0.20 -0.04 0.10 -0.16 0.02 8 1 0.33 0.24 -0.01 -0.18 -0.13 0.00 -0.30 -0.36 0.01 9 1 -0.44 0.12 -0.03 0.25 -0.07 0.01 0.35 -0.22 0.03 10 1 -0.33 -0.34 0.01 0.41 0.39 0.01 -0.09 -0.22 0.01 11 1 0.00 0.01 0.00 0.07 -0.37 0.03 0.11 -0.63 0.05 12 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.03 0.05 0.00 -0.02 0.03 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1526.6575 1634.7673 1646.0684 Red. masses -- 2.0127 5.4923 5.2736 Frc consts -- 2.7639 8.6479 8.4188 IR Inten -- 24.8991 1.5938 22.8464 Raman Activ -- 0.4399 5.7903 49.1816 Depolar (P) -- 0.7459 0.7295 0.5744 Depolar (U) -- 0.8545 0.8436 0.7297 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 0.00 -0.06 0.37 -0.03 0.16 0.01 0.01 2 6 0.05 0.11 -0.01 -0.04 -0.23 0.01 -0.27 -0.13 0.00 3 6 0.12 -0.08 0.01 -0.13 0.16 -0.02 0.29 -0.01 0.01 4 6 -0.11 -0.03 0.00 0.04 -0.28 0.02 -0.14 -0.02 -0.01 5 6 0.07 0.12 0.00 0.08 0.21 -0.01 0.25 0.10 0.01 6 6 0.10 -0.08 0.01 0.09 -0.19 0.02 -0.31 0.04 -0.02 7 1 -0.51 0.13 -0.03 0.31 0.02 0.01 -0.31 0.20 -0.03 8 1 -0.36 -0.22 0.00 0.26 0.00 0.01 0.25 0.32 -0.01 9 1 -0.45 0.10 -0.03 -0.20 -0.11 0.00 0.36 -0.20 0.03 10 1 -0.39 -0.26 -0.01 -0.30 -0.11 -0.01 -0.17 -0.28 0.00 11 1 -0.11 0.01 -0.01 0.11 -0.51 0.04 0.17 0.06 0.00 12 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 31 32 33 A A A Frequencies -- 3180.2072 3187.7951 3197.3371 Red. masses -- 1.0858 1.0877 1.0923 Frc consts -- 6.4699 6.5122 6.5788 IR Inten -- 3.3395 1.4125 24.7468 Raman Activ -- 24.6641 119.2797 77.3729 Depolar (P) -- 0.7107 0.5707 0.6771 Depolar (U) -- 0.8309 0.7267 0.8074 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.04 0.01 0.00 0.03 0.00 0.00 2 6 -0.03 0.03 0.00 0.00 0.00 0.00 -0.04 0.04 -0.01 3 6 -0.02 -0.06 0.00 0.01 0.04 0.00 0.01 0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 6 6 -0.01 -0.02 0.00 -0.02 -0.06 0.00 0.01 0.04 0.00 7 1 0.24 0.70 -0.06 -0.15 -0.43 0.04 -0.15 -0.41 0.03 8 1 0.34 -0.41 0.05 0.01 -0.01 0.00 0.42 -0.49 0.06 9 1 0.08 0.24 -0.01 0.24 0.70 -0.04 -0.16 -0.45 0.02 10 1 0.04 -0.05 0.01 0.10 -0.12 0.02 -0.09 0.11 -0.01 11 1 -0.30 -0.06 -0.01 -0.45 -0.09 -0.02 -0.35 -0.06 -0.01 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3210.8997 3223.6494 3694.3133 Red. masses -- 1.0962 1.0927 1.0680 Frc consts -- 6.6591 6.6901 8.5881 IR Inten -- 22.9455 5.3985 46.7944 Raman Activ -- 198.5720 104.8256 120.1234 Depolar (P) -- 0.1303 0.1512 0.2527 Depolar (U) -- 0.2305 0.2626 0.4035 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.01 0.00 0.05 -0.06 0.01 0.00 0.00 0.00 6 6 -0.01 -0.03 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 7 1 -0.07 -0.18 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.34 -0.40 0.05 0.04 -0.05 0.01 0.00 0.00 0.00 9 1 0.09 0.27 -0.01 0.09 0.26 -0.01 0.00 0.00 0.00 10 1 0.14 -0.17 0.02 -0.62 0.71 -0.09 0.00 0.00 0.00 11 1 0.73 0.14 0.03 0.12 0.02 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.07 -0.04 -0.99 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 16 and mass 31.97207 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 126.01394 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 417.248411563.105241954.81797 X 0.99996 -0.00772 -0.00520 Y 0.00770 0.99996 -0.00344 Z 0.00522 0.00340 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20758 0.05541 0.04431 Rotational constants (GHZ): 4.32534 1.15459 0.92323 Zero-point vibrational energy 277353.0 (Joules/Mol) 66.28896 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 64.38 226.41 297.34 476.31 583.52 (Kelvin) 590.41 652.79 705.93 904.89 1011.40 1016.05 1083.13 1096.70 1228.99 1310.04 1393.18 1431.39 1457.10 1514.24 1584.93 1599.63 1716.23 1742.92 1757.87 1917.08 1960.09 2140.33 2196.52 2352.06 2368.32 4575.60 4586.52 4600.25 4619.76 4638.11 5315.29 Zero-point correction= 0.105638 (Hartree/Particle) Thermal correction to Energy= 0.112916 Thermal correction to Enthalpy= 0.113860 Thermal correction to Gibbs Free Energy= 0.073091 Sum of electronic and zero-point Energies= -705.522277 Sum of electronic and thermal Energies= -705.514999 Sum of electronic and thermal Enthalpies= -705.514055 Sum of electronic and thermal Free Energies= -705.554824 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 70.856 27.039 85.806 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.407 Rotational 0.889 2.981 28.635 Vibrational 69.079 21.078 16.764 Vibration 1 0.595 1.980 5.037 Vibration 2 0.621 1.894 2.581 Vibration 3 0.641 1.830 2.073 Vibration 4 0.713 1.613 1.255 Vibration 5 0.771 1.458 0.942 Vibration 6 0.775 1.448 0.925 Vibration 7 0.812 1.353 0.785 Vibration 8 0.846 1.271 0.682 Q Log10(Q) Ln(Q) Total Bot 0.240114D-33 -33.619583 -77.411951 Total V=0 0.934345D+15 14.970507 34.470867 Vib (Bot) 0.106842D-46 -46.971257 -108.155316 Vib (Bot) 1 0.462176D+01 0.664807 1.530776 Vib (Bot) 2 0.128577D+01 0.109162 0.251354 Vib (Bot) 3 0.962344D+00 -0.016670 -0.038383 Vib (Bot) 4 0.564041D+00 -0.248689 -0.572628 Vib (Bot) 5 0.437677D+00 -0.358846 -0.826274 Vib (Bot) 6 0.431027D+00 -0.365496 -0.841585 Vib (Bot) 7 0.376821D+00 -0.423865 -0.975986 Vib (Bot) 8 0.337742D+00 -0.471414 -1.085472 Vib (V=0) 0.415751D+02 1.618833 3.727501 Vib (V=0) 1 0.514873D+01 0.711700 1.638750 Vib (V=0) 2 0.187956D+01 0.274057 0.631039 Vib (V=0) 3 0.158448D+01 0.199888 0.460259 Vib (V=0) 4 0.125375D+01 0.098212 0.226141 Vib (V=0) 5 0.116450D+01 0.066140 0.152292 Vib (V=0) 6 0.116014D+01 0.064510 0.148540 Vib (V=0) 7 0.112609D+01 0.051575 0.118755 Vib (V=0) 8 0.110338D+01 0.042726 0.098380 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.556011D+08 7.745083 17.833713 Rotational 0.404195D+06 5.606591 12.909653 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044133 0.000020907 0.000005605 2 6 0.000032809 0.000025066 -0.000003934 3 6 0.000020305 -0.000060666 -0.000014248 4 6 -0.000085450 0.000067040 0.000016849 5 6 0.000067706 0.000028461 -0.000009371 6 6 -0.000002347 -0.000060326 -0.000005763 7 1 -0.000003820 -0.000003679 0.000002247 8 1 -0.000002253 0.000003285 -0.000003843 9 1 0.000002550 0.000009889 0.000002537 10 1 -0.000006238 -0.000012114 0.000015233 11 1 -0.000002063 0.000004398 -0.000004989 12 16 0.000024145 -0.000027598 -0.000003470 13 8 -0.000003909 0.000002574 -0.000022060 14 1 0.000002698 0.000002763 0.000025207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085450 RMS 0.000027957 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000044( 1) 0.000021( 15) 0.000006( 29) 2 C 0.000033( 2) 0.000025( 16) -0.000004( 30) 3 C 0.000020( 3) -0.000061( 17) -0.000014( 31) 4 C -0.000085( 4) 0.000067( 18) 0.000017( 32) 5 C 0.000068( 5) 0.000028( 19) -0.000009( 33) 6 C -0.000002( 6) -0.000060( 20) -0.000006( 34) 7 H -0.000004( 7) -0.000004( 21) 0.000002( 35) 8 H -0.000002( 8) 0.000003( 22) -0.000004( 36) 9 H 0.000003( 9) 0.000010( 23) 0.000003( 37) 10 H -0.000006( 10) -0.000012( 24) 0.000015( 38) 11 H -0.000002( 11) 0.000004( 25) -0.000005( 39) 12 S 0.000024( 12) -0.000028( 26) -0.000003( 40) 13 O -0.000004( 13) 0.000003( 27) -0.000022( 41) 14 H 0.000003( 14) 0.000003( 28) 0.000025( 42) ------------------------------------------------------------------------ Internal Forces: Max 0.000085450 RMS 0.000027957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00051 0.00345 0.00965 0.01433 0.01519 Eigenvalues --- 0.02517 0.03057 0.04263 0.05285 0.05334 Eigenvalues --- 0.06010 0.06884 0.07766 0.08050 0.10184 Eigenvalues --- 0.10508 0.12048 0.16901 0.18211 0.18372 Eigenvalues --- 0.18562 0.22767 0.26945 0.36536 0.41272 Eigenvalues --- 0.45552 0.55999 0.68442 0.81417 0.84837 Eigenvalues --- 0.93195 0.98410 1.07996 1.11411 1.26568 Eigenvalues --- 1.27562 Angle between quadratic step and forces= 83.11 degrees. Linear search not attempted -- first point. TrRot= -0.000055 0.000009 0.000049 0.000001 -0.000021 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.00301 -0.00004 0.00000 -0.00001 -0.00004 -2.00305 Y1 -4.54720 0.00002 0.00000 -0.00004 -0.00004 -4.54723 Z1 -0.28989 0.00001 0.00000 -0.00032 -0.00031 -0.29020 X2 0.63165 0.00003 0.00000 0.00009 0.00006 0.63171 Y2 -4.43080 0.00003 0.00000 0.00020 0.00021 -4.43058 Z2 -0.38232 0.00000 0.00000 -0.00029 -0.00023 -0.38255 X3 1.87116 0.00002 0.00000 -0.00014 -0.00019 1.87097 Y3 -2.11158 -0.00006 0.00000 0.00017 0.00018 -2.11139 Z3 -0.20701 -0.00001 0.00000 0.00007 0.00016 -0.20685 X4 0.46316 -0.00009 0.00000 -0.00036 -0.00042 0.46274 Y4 0.10793 0.00007 0.00000 0.00019 0.00020 0.10813 Z4 0.11287 0.00002 0.00000 0.00048 0.00054 0.11341 X5 -2.17637 0.00007 0.00000 -0.00018 -0.00024 -2.17660 Y5 0.00315 0.00003 0.00000 -0.00013 -0.00013 0.00302 Z5 0.22384 -0.00001 0.00000 0.00067 0.00068 0.22451 X6 -3.39471 0.00000 0.00000 -0.00006 -0.00011 -3.39482 Y6 -2.32417 -0.00006 0.00000 -0.00030 -0.00030 -2.32447 Z6 0.00094 -0.00001 0.00000 0.00022 0.00020 0.00114 X7 3.92075 0.00000 0.00000 -0.00016 -0.00020 3.92055 Y7 -2.02897 0.00000 0.00000 0.00036 0.00038 -2.02859 Z7 -0.33151 0.00000 0.00000 0.00012 0.00025 -0.33126 X8 1.73234 0.00000 0.00000 0.00021 0.00018 1.73252 Y8 -6.14785 0.00000 0.00000 0.00034 0.00035 -6.14750 Z8 -0.62397 0.00000 0.00000 -0.00066 -0.00057 -0.62454 X9 -5.44623 0.00000 0.00000 -0.00005 -0.00010 -5.44633 Y9 -2.39784 0.00001 0.00000 -0.00025 -0.00026 -2.39810 Z9 0.07507 0.00000 0.00000 0.00036 0.00030 0.07537 X10 -3.24768 -0.00001 0.00000 -0.00055 -0.00062 -3.24829 Y10 1.73299 -0.00001 0.00000 -0.00049 -0.00049 1.73250 Z10 0.47561 0.00002 0.00000 0.00147 0.00145 0.47705 X11 -2.96291 0.00000 0.00000 0.00014 0.00012 -2.96280 Y11 -6.35467 0.00000 0.00000 -0.00006 -0.00006 -6.35473 Z11 -0.44999 0.00000 0.00000 -0.00086 -0.00087 -0.45086 X12 2.15771 0.00002 0.00000 -0.00013 -0.00020 2.15751 Y12 3.00687 -0.00003 0.00000 -0.00006 -0.00004 3.00682 Z12 0.46468 0.00000 0.00000 0.00045 0.00054 0.46523 X13 -0.09418 0.00000 0.00000 0.00037 0.00030 -0.09388 Y13 5.18688 0.00000 0.00000 0.00008 0.00009 5.18697 Z13 -0.16709 -0.00002 0.00000 -0.00112 -0.00107 -0.16816 X14 -0.11755 0.00000 0.00000 0.00148 0.00145 -0.11610 Y14 5.40738 0.00000 0.00000 -0.00011 -0.00010 5.40728 Z14 -1.99399 0.00003 0.00000 -0.00111 -0.00106 -1.99504 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001453 0.001800 YES RMS Displacement 0.000505 0.001200 YES Predicted change in Energy=-3.412833D-08 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Sat Dec 18 15:13:33 2010.