Entering Gaussian System, Link 0=g03 Input=c00012.gjf Output=c00012.log Initial command: l1.exe .\gxx.inp c00012.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3844. 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 17-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; ------------------- p-Aminobenzoic acid ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.3366 -0.60358 -0.0001 C 1.06778 -0.60491 -0.00007 C 1.78302 0.58037 0.00016 C 1.10941 1.82123 0.00038 C -0.30189 1.82292 0.00034 C -1.00801 0.63012 0.00012 C -1.04099 -1.89755 -0.00039 O -0.50826 -2.99309 -0.00055 O -2.39942 -1.7711 -0.00032 H -2.73878 -2.6847 -0.00047 H 2.87049 0.56251 0.00021 H 1.58383 -1.55969 -0.00025 H -2.09253 0.64803 0.00008 H -0.83468 2.77112 0.00053 N 1.81144 2.99887 0.00092 H 1.33864 3.88759 -0.00109 H 2.81811 3.00489 -0.00121 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 -0.336595 -0.603581 -0.000102 2 6 0 1.067781 -0.604905 -0.000066 3 6 0 1.783015 0.580373 0.000164 4 6 0 1.109405 1.821234 0.000384 5 6 0 -0.301893 1.822922 0.000345 6 6 0 -1.008009 0.630118 0.000116 7 6 0 -1.040992 -1.897549 -0.000389 8 8 0 -0.508256 -2.993090 -0.000548 9 8 0 -2.399423 -1.771100 -0.000321 10 1 0 -2.738779 -2.684697 -0.000473 11 1 0 2.870486 0.562506 0.000208 12 1 0 1.583828 -1.559695 -0.000246 13 1 0 -2.092528 0.648030 0.000081 14 1 0 -0.834681 2.771115 0.000531 15 7 0 1.811441 2.998872 0.000921 16 1 0 1.338642 3.887589 -0.001091 17 1 0 2.818106 3.004893 -0.001211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404377 0.000000 3 C 2.427858 1.384358 0.000000 4 C 2.823233 2.426497 1.411909 0.000000 5 C 2.426750 2.787535 2.427091 1.411299 0.000000 6 C 1.404567 2.415407 2.791468 2.429444 1.386138 7 C 1.473272 2.473429 3.757009 4.295760 3.793174 8 O 2.395667 2.861349 4.244945 5.078833 4.820430 9 O 2.370308 3.658075 4.798147 5.021627 4.161325 10 H 3.178291 4.337676 5.577393 5.925533 5.124162 11 H 3.412495 2.147695 1.087617 2.164671 3.413596 12 H 2.145269 1.085324 2.149318 3.414053 3.872730 13 H 2.156346 3.399618 3.876134 3.410100 2.141669 14 H 3.411255 3.875162 3.413456 2.163734 1.087628 15 N 4.194248 3.679706 2.418665 1.371016 2.418479 16 H 4.793435 4.500652 3.336936 2.079032 2.637083 17 H 4.793039 4.011768 2.636230 2.078631 3.336383 6 7 8 9 10 6 C 0.000000 7 C 2.527883 0.000000 8 O 3.657511 1.218203 0.000000 9 O 2.775227 1.364304 2.251616 0.000000 10 H 3.739461 1.871385 2.251741 0.974588 0.000000 11 H 3.879084 4.620771 4.904911 5.763476 6.481371 12 H 3.393067 2.646474 2.536027 3.988857 4.466605 13 H 1.084667 2.754215 3.970853 2.438519 3.394806 14 H 2.148001 4.673220 5.773440 4.804179 5.778536 15 N 3.682430 5.666684 6.425309 6.362704 7.280622 16 H 4.014709 6.255436 7.124238 6.781880 7.734359 17 H 4.503189 6.239116 6.858606 7.073381 7.953012 11 12 13 14 15 11 H 0.000000 12 H 2.481778 0.000000 13 H 4.963750 4.288315 0.000000 14 H 4.313492 4.960353 2.467726 0.000000 15 N 2.656587 4.564245 4.557129 2.655905 0.000000 16 H 3.660973 5.452799 4.718863 2.443327 1.006658 17 H 2.442949 4.728520 5.446938 3.660260 1.006685 16 17 16 H 0.000000 17 H 1.722778 0.000000 Stoichiometry C7H7NO2 Framework group C1[X(C7H7NO2)] Deg. of freedom 45 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 -0.690382 0.031273 0.000102 2 6 0 0.047294 1.226308 0.000066 3 6 0 1.431567 1.211029 -0.000164 4 6 0 2.132478 -0.014618 -0.000384 5 6 0 1.391468 -1.215730 -0.000345 6 6 0 0.005593 -1.188739 -0.000116 7 6 0 -2.161388 0.112946 0.000389 8 8 0 -2.812822 1.142340 0.000548 9 8 0 -2.768484 -1.108839 0.000321 10 1 0 -3.723969 -0.916823 0.000473 11 1 0 1.988459 2.145257 -0.000208 12 1 0 -0.493219 2.167463 0.000246 13 1 0 -0.549710 -2.120480 -0.000081 14 1 0 1.917565 -2.167652 -0.000531 15 7 0 3.503309 -0.037101 -0.000921 16 1 0 4.010383 -0.906717 0.001091 17 1 0 4.038008 0.815840 0.001211 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8279685 0.7899991 0.6548534 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -1.304633492573 0.059097128679 0.000193444647 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 -1.304633492573 0.059097128679 0.000193444647 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 -1.304633492573 0.059097128679 0.000193444647 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.304633492573 0.059097128679 0.000193444647 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.089372630993 2.317385693500 0.000124588507 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 0.089372630993 2.317385693500 0.000124588507 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 0.089372630993 2.317385693500 0.000124588507 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.089372630993 2.317385693500 0.000124588507 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.705269942034 2.288514081852 -0.000310077228 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 2.705269942034 2.288514081852 -0.000310077228 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 2.705269942034 2.288514081852 -0.000310077228 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.705269942034 2.288514081852 -0.000310077228 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 4.029798499324 -0.027623774921 -0.000725364369 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 4.029798499324 -0.027623774921 -0.000725364369 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 4.029798499324 -0.027623774921 -0.000725364369 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 4.029798499324 -0.027623774921 -0.000725364369 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 2.629493291650 -2.297396695660 -0.000651298462 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 2.629493291650 -2.297396695660 -0.000651298462 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 2.629493291650 -2.297396695660 -0.000651298462 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 2.629493291650 -2.297396695660 -0.000651298462 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 0.010568325453 -2.246390923294 -0.000218637915 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 0.010568325453 -2.246390923294 -0.000218637915 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 0.010568325453 -2.246390923294 -0.000218637915 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 0.010568325453 -2.246390923294 -0.000218637915 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 25 S 6 bf 91 - 91 -4.084432200048 0.213437104893 0.000735635402 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 C7 Shell 26 SP 3 bf 92 - 95 -4.084432200048 0.213437104893 0.000735635402 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 C7 Shell 27 SP 1 bf 96 - 99 -4.084432200048 0.213437104893 0.000735635402 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 28 D 1 bf 100 - 105 -4.084432200048 0.213437104893 0.000735635402 0.8000000000D+00 0.1000000000D+01 Atom O8 Shell 29 S 6 bf 106 - 106 -5.315463999159 2.158709027045 0.001035268167 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 O8 Shell 30 SP 3 bf 107 - 110 -5.315463999159 2.158709027045 0.001035268167 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 O8 Shell 31 SP 1 bf 111 - 114 -5.315463999159 2.158709027045 0.001035268167 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 32 D 1 bf 115 - 120 -5.315463999159 2.158709027045 0.001035268167 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 33 S 6 bf 121 - 121 -5.231675758660 -2.095402970596 0.000607081509 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 O9 Shell 34 SP 3 bf 122 - 125 -5.231675758660 -2.095402970596 0.000607081509 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 O9 Shell 35 SP 1 bf 126 - 129 -5.231675758660 -2.095402970596 0.000607081509 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 36 D 1 bf 130 - 135 -5.231675758660 -2.095402970596 0.000607081509 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 37 S 3 bf 136 - 136 -7.037281106754 -1.732544919206 0.000893591789 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 38 S 1 bf 137 - 137 -7.037281106754 -1.732544919206 0.000893591789 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 39 S 3 bf 138 - 138 3.757643658900 4.053948916655 -0.000392678291 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 40 S 1 bf 139 - 139 3.757643658900 4.053948916655 -0.000392678291 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 41 S 3 bf 140 - 140 -0.932049775669 4.095910533148 0.000465218427 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 42 S 1 bf 141 - 141 -0.932049775669 4.095910533148 0.000465218427 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 43 S 3 bf 142 - 142 -1.038801157627 -4.007126528614 -0.000153957503 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 44 S 1 bf 143 - 143 -1.038801157627 -4.007126528614 -0.000153957503 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 45 S 3 bf 144 - 144 3.623672619763 -4.096268831672 -0.001003263034 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 46 S 1 bf 145 - 145 3.623672619763 -4.096268831672 -0.001003263034 0.1612777588D+00 0.1000000000D+01 Atom N15 Shell 47 S 6 bf 146 - 146 6.620293818532 -0.070110091175 -0.001741233328 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N15 Shell 48 SP 3 bf 147 - 150 6.620293818532 -0.070110091175 -0.001741233328 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N15 Shell 49 SP 1 bf 151 - 154 6.620293818532 -0.070110091175 -0.001741233328 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N15 Shell 50 D 1 bf 155 - 160 6.620293818532 -0.070110091175 -0.001741233328 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 51 S 3 bf 161 - 161 7.578526194728 -1.713446697162 0.002062443887 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 52 S 1 bf 162 - 162 7.578526194728 -1.713446697162 0.002062443887 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 53 S 3 bf 163 - 163 7.630728918489 1.541714023194 0.002288737117 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 54 S 1 bf 164 - 164 7.630728918489 1.541714023194 0.002288737117 0.1612777588D+00 0.1000000000D+01 There are 164 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. 164 basis functions, 308 primitive gaussians, 164 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 486.7111959627 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 164 RedAO= T NBF= 164 NBsUse= 164 1.00D-06 NBFU= 164 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -476.178059206 A.U. after 15 cycles Convg = 0.6450D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 164 NBasis= 164 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 164 NOA= 36 NOB= 36 NVA= 128 NVB= 128 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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= 54 IRICut= 54 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 54 degrees of freedom in the 1st order CPHF. 51 vectors were produced by pass 0. AX will form 51 AO Fock derivatives at one time. 51 vectors were produced by pass 1. 51 vectors were produced by pass 2. 51 vectors were produced by pass 3. 51 vectors were produced by pass 4. 41 vectors were produced by pass 5. 8 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.43D-15 Conv= 1.00D-12. Inverted reduced A of dimension 305 with in-core refinement. Isotropic polarizability for W= 0.000000 86.04 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) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18022 -19.11920 -14.35876 -10.30431 -10.24434 Alpha occ. eigenvalues -- -10.19467 -10.19222 -10.18810 -10.18760 -10.18667 Alpha occ. eigenvalues -- -1.08672 -0.99391 -0.93364 -0.84363 -0.74888 Alpha occ. eigenvalues -- -0.74693 -0.64843 -0.62026 -0.58239 -0.53473 Alpha occ. eigenvalues -- -0.53048 -0.49980 -0.46578 -0.44391 -0.43068 Alpha occ. eigenvalues -- -0.42868 -0.42213 -0.39938 -0.38746 -0.37138 Alpha occ. eigenvalues -- -0.34205 -0.31686 -0.29934 -0.26120 -0.25339 Alpha occ. eigenvalues -- -0.20715 Alpha virt. eigenvalues -- -0.02486 0.00054 0.06696 0.07853 0.08722 Alpha virt. eigenvalues -- 0.11006 0.11313 0.16391 0.17838 0.18500 Alpha virt. eigenvalues -- 0.19866 0.24765 0.26112 0.28469 0.30877 Alpha virt. eigenvalues -- 0.32945 0.35225 0.38453 0.38977 0.49788 Alpha virt. eigenvalues -- 0.51430 0.52803 0.54226 0.55158 0.56711 Alpha virt. eigenvalues -- 0.57939 0.59071 0.59578 0.60802 0.62124 Alpha virt. eigenvalues -- 0.63795 0.64039 0.65813 0.67135 0.69316 Alpha virt. eigenvalues -- 0.71670 0.74697 0.76021 0.79450 0.80814 Alpha virt. eigenvalues -- 0.82267 0.83539 0.84884 0.85737 0.87016 Alpha virt. eigenvalues -- 0.88193 0.91657 0.94143 0.94157 0.97773 Alpha virt. eigenvalues -- 0.98656 1.01259 1.01982 1.05626 1.06968 Alpha virt. eigenvalues -- 1.12493 1.16683 1.16789 1.24309 1.24362 Alpha virt. eigenvalues -- 1.29185 1.30713 1.33497 1.34550 1.40992 Alpha virt. eigenvalues -- 1.41223 1.43953 1.45243 1.46984 1.47325 Alpha virt. eigenvalues -- 1.51188 1.56073 1.62677 1.65104 1.70378 Alpha virt. eigenvalues -- 1.70648 1.76904 1.77479 1.79097 1.83777 Alpha virt. eigenvalues -- 1.85992 1.87491 1.88908 1.91104 1.94407 Alpha virt. eigenvalues -- 1.97640 1.97848 2.00778 2.04829 2.07123 Alpha virt. eigenvalues -- 2.09046 2.14242 2.16593 2.20366 2.23932 Alpha virt. eigenvalues -- 2.27434 2.31598 2.31653 2.36582 2.40848 Alpha virt. eigenvalues -- 2.43662 2.47622 2.49866 2.52859 2.61603 Alpha virt. eigenvalues -- 2.61650 2.68160 2.70327 2.72076 2.75175 Alpha virt. eigenvalues -- 2.79625 2.86000 2.90016 2.96399 3.04384 Alpha virt. eigenvalues -- 3.10270 3.20348 3.43527 3.82265 3.87337 Alpha virt. eigenvalues -- 4.08291 4.11576 4.12034 4.24361 4.32106 Alpha virt. eigenvalues -- 4.40480 4.51310 4.73872 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.18022 -19.11920 -14.35876 -10.30431 -10.24434 1 1 C 1S -0.00002 0.00000 0.00000 0.00113 -0.00012 2 2S -0.00005 0.00001 -0.00001 -0.00035 -0.00031 3 2PX 0.00001 -0.00003 0.00000 0.00035 -0.00010 4 2PY 0.00005 -0.00011 0.00000 0.00007 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00235 -0.00037 0.00025 0.00668 0.00513 7 3PX -0.00060 0.00112 0.00018 -0.00383 0.00455 8 3PY -0.00272 0.00350 0.00000 -0.00201 -0.00018 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00006 0.00000 0.00000 -0.00044 -0.00004 11 4YY -0.00003 -0.00001 -0.00001 -0.00029 0.00005 12 4ZZ -0.00004 -0.00001 0.00000 -0.00023 -0.00011 13 4XY -0.00007 0.00011 0.00000 -0.00005 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00001 0.00000 -0.00002 0.00008 17 2S -0.00002 0.00006 0.00001 -0.00014 0.00020 18 2PX -0.00007 0.00004 0.00000 0.00008 -0.00007 19 2PY -0.00004 0.00001 0.00001 -0.00005 0.00002 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00164 -0.00189 -0.00048 0.00024 -0.00658 22 3PX 0.00037 0.00077 -0.00017 -0.00150 -0.00202 23 3PY -0.00058 0.00165 0.00017 -0.00065 0.00342 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00005 0.00002 0.00001 -0.00003 0.00008 26 4YY 0.00002 -0.00009 0.00000 0.00015 0.00001 27 4ZZ 0.00002 0.00002 0.00000 -0.00007 0.00005 28 4XY 0.00001 -0.00004 0.00001 0.00005 -0.00002 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00001 0.00000 0.00000 -0.00003 0.00400 32 2S 0.00009 -0.00001 0.00003 -0.00016 -0.00059 33 2PX 0.00001 -0.00003 0.00000 0.00002 -0.00008 34 2PY 0.00001 0.00002 0.00001 0.00000 0.00029 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00146 0.00026 0.00054 0.00165 0.01140 37 3PX 0.00026 0.00048 -0.00036 -0.00116 -0.00201 38 3PY 0.00057 -0.00072 -0.00039 -0.00032 -0.00622 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00003 0.00000 -0.00007 0.00003 -0.00037 41 4YY -0.00001 0.00001 -0.00002 -0.00001 -0.00030 42 4ZZ 0.00003 0.00001 -0.00001 -0.00007 -0.00031 43 4XY 0.00001 0.00000 0.00004 0.00001 0.00012 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.00001 0.00000 0.00004 0.00001 0.99289 47 2S -0.00003 -0.00001 0.00024 0.00005 0.04939 48 2PX 0.00003 0.00001 0.00030 0.00001 0.00047 49 2PY -0.00001 -0.00001 -0.00001 0.00000 -0.00001 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00004 0.00000 -0.00091 -0.00128 -0.01971 52 3PX -0.00061 -0.00018 0.00053 0.00067 0.00918 53 3PY 0.00079 -0.00083 -0.00001 0.00051 -0.00013 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00001 0.00001 0.00015 -0.00004 -0.00864 56 4YY 0.00000 0.00000 0.00005 0.00000 -0.00913 57 4ZZ -0.00001 0.00000 0.00000 -0.00001 -0.00938 58 4XY -0.00002 0.00002 0.00000 -0.00001 -0.00001 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00001 0.00002 0.00000 -0.00005 0.00406 62 2S 0.00007 0.00011 0.00003 -0.00024 -0.00059 63 2PX 0.00000 0.00002 0.00000 -0.00001 -0.00009 64 2PY -0.00003 0.00001 -0.00001 -0.00003 -0.00029 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00128 -0.00119 0.00054 0.00247 0.01142 67 3PX 0.00126 0.00011 -0.00034 -0.00088 -0.00179 68 3PY 0.00056 -0.00066 0.00040 0.00121 0.00631 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00004 -0.00004 -0.00007 0.00006 -0.00038 71 4YY 0.00002 0.00000 -0.00001 -0.00001 -0.00030 72 4ZZ 0.00003 0.00004 -0.00001 -0.00009 -0.00031 73 4XY 0.00000 -0.00001 -0.00004 -0.00001 -0.00012 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 -0.00001 0.00008 77 2S 0.00002 -0.00003 0.00001 -0.00003 0.00021 78 2PX -0.00005 -0.00010 0.00000 0.00016 -0.00007 79 2PY 0.00003 0.00005 -0.00001 0.00000 -0.00002 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00046 0.00198 -0.00048 -0.00232 -0.00669 82 3PX 0.00200 -0.00006 -0.00017 -0.00076 -0.00207 83 3PY -0.00156 0.00080 -0.00017 -0.00079 -0.00342 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00006 0.00006 0.00001 -0.00009 0.00008 86 4YY -0.00009 0.00003 0.00000 0.00009 0.00001 87 4ZZ 0.00002 0.00003 0.00000 -0.00007 0.00005 88 4XY 0.00006 -0.00004 -0.00001 0.00001 0.00002 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S 0.00002 -0.00003 0.00000 0.99298 -0.00001 92 2S 0.00044 0.00035 0.00000 0.04837 -0.00005 93 2PX -0.00018 0.00000 0.00000 -0.00079 0.00004 94 2PY -0.00028 -0.00006 0.00000 -0.00023 0.00001 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00257 -0.00285 0.00006 -0.00844 0.00184 97 3PX -0.00021 0.00271 0.00002 -0.00658 0.00091 98 3PY 0.00378 -0.00518 -0.00001 0.00277 -0.00010 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 -0.00032 0.00000 -0.00872 0.00003 101 4YY 0.00009 -0.00069 0.00000 -0.00812 0.00003 102 4ZZ 0.00001 -0.00010 0.00000 -0.00947 -0.00001 103 4XY 0.00002 0.00045 0.00000 -0.00023 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 O 1S -0.00002 0.99265 0.00000 -0.00003 0.00000 107 2S 0.00032 0.02527 0.00000 0.00084 -0.00002 108 2PX 0.00004 0.00058 0.00000 -0.00005 0.00001 109 2PY 0.00002 -0.00099 0.00000 -0.00004 0.00001 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00211 0.01667 0.00000 -0.00571 0.00007 112 3PX -0.00055 0.00131 0.00000 -0.00061 -0.00009 113 3PY 0.00022 -0.00188 0.00000 0.00266 -0.00003 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00015 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4XX 0.00395 41 4YY 0.00832 42 4ZZ -0.02448 43 4XY 0.01436 44 4XZ 0.00454 45 4YZ 0.00262 46 4 C 1S 1.99194 47 2S 0.72516 48 2PX 0.70002 49 2PY 0.79745 50 2PZ 0.55274 51 3S 0.37660 52 3PX 0.01504 53 3PY 0.08254 54 3PZ 0.34526 55 4XX 0.00821 56 4YY 0.00255 57 4ZZ -0.02624 58 4XY 0.01544 59 4XZ 0.01657 60 4YZ 0.00648 61 5 C 1S 1.99183 62 2S 0.70124 63 2PX 0.75663 64 2PY 0.72903 65 2PZ 0.61610 66 3S 0.50506 67 3PX 0.22160 68 3PY 0.18777 69 3PZ 0.47117 70 4XX 0.00360 71 4YY 0.00877 72 4ZZ -0.02447 73 4XY 0.01417 74 4XZ 0.00464 75 4YZ 0.00253 76 6 C 1S 1.99194 77 2S 0.71380 78 2PX 0.76846 79 2PY 0.76179 80 2PZ 0.54008 81 3S 0.53897 82 3PX 0.18758 83 3PY 0.25154 84 3PZ 0.40351 85 4XX 0.00305 86 4YY 0.00937 87 4ZZ -0.02490 88 4XY 0.01372 89 4XZ 0.00663 90 4YZ 0.00331 91 7 C 1S 1.99207 92 2S 0.73235 93 2PX 0.75127 94 2PY 0.67366 95 2PZ 0.50529 96 3S 0.27542 97 3PX 0.17473 98 3PY 0.00114 99 3PZ 0.29453 100 4XX 0.01075 101 4YY 0.02177 102 4ZZ -0.02985 103 4XY 0.03713 104 4XZ 0.01117 105 4YZ 0.02325 106 8 O 1S 1.99239 107 2S 0.90075 108 2PX 1.04430 109 2PY 0.96688 110 2PZ 0.86758 111 3S 1.03858 112 3PX 0.60327 113 3PY 0.50751 114 3PZ 0.57733 115 4XX -0.01100 116 4YY -0.00443 117 4ZZ -0.01093 118 4XY 0.00841 119 4XZ 0.00288 120 4YZ 0.00743 121 9 O 1S 1.99228 122 2S 0.90528 123 2PX 0.86893 124 2PY 0.97594 125 2PZ 1.08538 126 3S 0.97259 127 3PX 0.46838 128 3PY 0.56380 129 3PZ 0.73200 130 4XX 0.02729 131 4YY 0.00090 132 4ZZ -0.01224 133 4XY 0.00638 134 4XZ 0.00034 135 4YZ 0.00484 136 10 H 1S 0.46463 137 2S 0.12915 138 11 H 1S 0.53267 139 2S 0.34567 140 12 H 1S 0.52801 141 2S 0.31139 142 13 H 1S 0.53025 143 2S 0.31328 144 14 H 1S 0.53283 145 2S 0.34706 146 15 N 1S 1.99145 147 2S 0.75288 148 2PX 0.78445 149 2PY 0.79617 150 2PZ 1.01167 151 3S 0.86937 152 3PX 0.39570 153 3PY 0.42302 154 3PZ 0.78038 155 4XX 0.01020 156 4YY 0.02188 157 4ZZ -0.02656 158 4XY 0.01315 159 4XZ 0.00358 160 4YZ 0.00007 161 16 H 1S 0.50459 162 2S 0.15741 163 17 H 1S 0.50449 164 2S 0.15714 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.946454 0.510201 -0.032564 -0.029128 -0.026199 0.491252 2 C 0.510201 4.998978 0.489434 -0.008966 -0.045726 -0.066990 3 C -0.032564 0.489434 5.052424 0.521130 -0.047182 -0.044150 4 C -0.029128 -0.008966 0.521130 4.429442 0.526220 -0.011881 5 C -0.026199 -0.045726 -0.047182 0.526220 5.033175 0.504778 6 C 0.491252 -0.066990 -0.044150 -0.011881 0.504778 4.996820 7 C 0.308803 -0.046873 0.008370 0.000161 0.005318 -0.035279 8 O -0.094068 0.001645 0.000970 -0.000013 -0.000055 0.004072 9 O -0.089571 0.004637 -0.000055 0.000000 0.000368 0.000596 10 H 0.011518 -0.000288 0.000001 0.000001 0.000010 -0.000514 11 H 0.003251 -0.035463 0.349190 -0.044999 0.005598 0.000561 12 H -0.038430 0.352337 -0.040987 0.003385 0.000516 0.005910 13 H -0.032038 0.005802 0.000506 0.003458 -0.043189 0.353540 14 H 0.003212 0.000525 0.005648 -0.044837 0.348376 -0.034999 15 N 0.000463 0.005257 -0.070423 0.299697 -0.070625 0.005361 16 H 0.000000 -0.000112 0.005123 -0.017009 -0.006854 -0.000095 17 H -0.000003 -0.000111 -0.006853 -0.016909 0.005138 -0.000113 7 8 9 10 11 12 1 C 0.308803 -0.094068 -0.089571 0.011518 0.003251 -0.038430 2 C -0.046873 0.001645 0.004637 -0.000288 -0.035463 0.352337 3 C 0.008370 0.000970 -0.000055 0.000001 0.349190 -0.040987 4 C 0.000161 -0.000013 0.000000 0.000001 -0.044999 0.003385 5 C 0.005318 -0.000055 0.000368 0.000010 0.005598 0.000516 6 C -0.035279 0.004072 0.000596 -0.000514 0.000561 0.005910 7 C 4.423308 0.570810 0.270788 -0.009655 -0.000158 -0.009974 8 O 0.570810 8.079096 -0.097218 0.012526 0.000000 0.013100 9 O 0.270788 -0.097218 8.275153 0.218189 0.000000 0.000314 10 H -0.009655 0.012526 0.218189 0.362310 0.000000 -0.000033 11 H -0.000158 0.000000 0.000000 0.000000 0.607970 -0.005214 12 H -0.009974 0.013100 0.000314 -0.000033 -0.005214 0.558739 13 H -0.010822 0.000086 0.008883 -0.000287 0.000016 -0.000179 14 H -0.000129 0.000000 -0.000002 0.000000 -0.000174 0.000017 15 N -0.000001 0.000000 0.000000 0.000000 -0.008405 -0.000105 16 H 0.000000 0.000000 0.000000 0.000000 -0.000120 0.000003 17 H 0.000000 0.000000 0.000000 0.000000 0.006289 -0.000007 13 14 15 16 17 1 C -0.032038 0.003212 0.000463 0.000000 -0.000003 2 C 0.005802 0.000525 0.005257 -0.000112 -0.000111 3 C 0.000506 0.005648 -0.070423 0.005123 -0.006853 4 C 0.003458 -0.044837 0.299697 -0.017009 -0.016909 5 C -0.043189 0.348376 -0.070625 -0.006854 0.005138 6 C 0.353540 -0.034999 0.005361 -0.000095 -0.000113 7 C -0.010822 -0.000129 -0.000001 0.000000 0.000000 8 O 0.000086 0.000000 0.000000 0.000000 0.000000 9 O 0.008883 -0.000002 0.000000 0.000000 0.000000 10 H -0.000287 0.000000 0.000000 0.000000 0.000000 11 H 0.000016 -0.000174 -0.008405 -0.000120 0.006289 12 H -0.000179 0.000017 -0.000105 0.000003 -0.000007 13 H 0.563450 -0.005578 -0.000108 -0.000009 0.000003 14 H -0.005578 0.610155 -0.008472 0.006268 -0.000115 15 N -0.000108 -0.008472 7.036847 0.319026 0.318903 16 H -0.000009 0.006268 0.319026 0.384142 -0.028360 17 H 0.000003 -0.000115 0.318903 -0.028360 0.383765 Mulliken atomic charges: 1 1 C 0.066849 2 C -0.164287 3 C -0.190583 4 C 0.390250 5 C -0.189667 6 C -0.168869 7 C 0.525333 8 O -0.490951 9 O -0.592081 10 H 0.406222 11 H 0.121656 12 H 0.160606 13 H 0.156465 14 H 0.120104 15 N -0.827416 16 H 0.337997 17 H 0.338373 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.066849 2 C -0.003681 3 C -0.068926 4 C 0.390250 5 C -0.069564 6 C -0.012404 7 C 0.525333 8 O -0.490951 9 O -0.185859 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 N -0.151046 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.496646 2 C 0.190955 3 C -0.241642 4 C 0.729329 5 C -0.248559 6 C 0.203982 7 C 1.411400 8 O -0.834512 9 O -0.748724 10 H 0.296741 11 H 0.010249 12 H 0.063999 13 H 0.055578 14 H 0.009131 15 N -0.850900 16 H 0.224996 17 H 0.224623 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.496646 2 C 0.254955 3 C -0.231393 4 C 0.729329 5 C -0.239428 6 C 0.259559 7 C 1.411400 8 O -0.834512 9 O -0.451983 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 N -0.401281 16 H 0.000000 17 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1627.2935 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.1863 Y= -1.3706 Z= 0.0065 Tot= 4.4050 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.4217 YY= -54.5190 ZZ= -60.0526 XY= 5.6932 XZ= 0.0286 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.2427 YY= -2.8546 ZZ= -8.3882 XY= 5.6932 XZ= 0.0286 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 37.3735 YYY= -1.8800 ZZZ= 0.0112 XYY= 16.3094 XXY= -23.8743 XXZ= 0.1178 XZZ= -11.2913 YZZ= 0.1151 YYZ= 0.0021 XYZ= 0.0045 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1101.1109 YYYY= -379.7996 ZZZZ= -56.8025 XXXY= 92.6149 XXXZ= 0.5824 YYYX= 6.1609 YYYZ= -0.0131 ZZZX= 0.1410 ZZZY= -0.0157 XXYY= -306.4201 XXZZ= -284.9720 YYZZ= -81.6038 XXYZ= -0.0221 YYXZ= 0.0563 ZZXY= 0.0920 N-N= 4.867111959627D+02 E-N=-2.084034468071D+03 KE= 4.717818410112D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.18022 29.02499 2 (A)--O -19.11920 29.02567 3 (A)--O -14.35876 21.95560 4 (A)--O -10.30431 15.88762 5 (A)--O -10.24434 15.88346 6 (A)--O -10.19467 15.87982 7 (A)--O -10.19222 15.87928 8 (A)--O -10.18810 15.88033 9 (A)--O -10.18760 15.88052 10 (A)--O -10.18667 15.88059 11 (A)--O -1.08672 2.48136 12 (A)--O -0.99391 2.82917 13 (A)--O -0.93364 1.82908 14 (A)--O -0.84363 1.56698 15 (A)--O -0.74888 1.61405 16 (A)--O -0.74693 1.68966 17 (A)--O -0.64843 1.76730 18 (A)--O -0.62026 1.41410 19 (A)--O -0.58239 1.73162 20 (A)--O -0.53473 1.25524 21 (A)--O -0.53048 1.42888 22 (A)--O -0.49980 1.73649 23 (A)--O -0.46578 2.27963 24 (A)--O -0.44391 1.42799 25 (A)--O -0.43068 1.55708 26 (A)--O -0.42868 1.57931 27 (A)--O -0.42213 1.29060 28 (A)--O -0.39938 1.94206 29 (A)--O -0.38746 1.14760 30 (A)--O -0.37138 1.95903 31 (A)--O -0.34205 1.44789 32 (A)--O -0.31686 1.51762 33 (A)--O -0.29934 2.16138 34 (A)--O -0.26120 2.42876 35 (A)--O -0.25339 1.13390 36 (A)--O -0.20715 1.49627 37 (A)--V -0.02486 1.76384 38 (A)--V 0.00054 1.35617 39 (A)--V 0.06696 1.12675 40 (A)--V 0.07853 1.95922 41 (A)--V 0.08722 1.30826 42 (A)--V 0.11006 1.00602 43 (A)--V 0.11313 1.13944 44 (A)--V 0.16391 1.07468 45 (A)--V 0.17838 1.15794 46 (A)--V 0.18500 1.88216 47 (A)--V 0.19866 1.32342 48 (A)--V 0.24765 2.10876 49 (A)--V 0.26112 2.60706 50 (A)--V 0.28469 2.04670 51 (A)--V 0.30877 1.80743 52 (A)--V 0.32945 1.63746 53 (A)--V 0.35225 1.91835 54 (A)--V 0.38453 1.83626 55 (A)--V 0.38977 2.31890 56 (A)--V 0.49788 2.01111 57 (A)--V 0.51430 1.98562 58 (A)--V 0.52803 2.15818 59 (A)--V 0.54226 2.15385 60 (A)--V 0.55158 2.06245 61 (A)--V 0.56711 2.17744 62 (A)--V 0.57939 2.42022 63 (A)--V 0.59071 2.13752 64 (A)--V 0.59578 2.03885 65 (A)--V 0.60802 2.13529 66 (A)--V 0.62124 1.96365 67 (A)--V 0.63795 2.17930 68 (A)--V 0.64039 2.28129 69 (A)--V 0.65813 2.24095 70 (A)--V 0.67135 2.46947 71 (A)--V 0.69316 3.13594 72 (A)--V 0.71670 2.21106 73 (A)--V 0.74697 2.56750 74 (A)--V 0.76021 2.58416 75 (A)--V 0.79450 2.27414 76 (A)--V 0.80814 2.72947 77 (A)--V 0.82267 2.89916 78 (A)--V 0.83539 2.81331 79 (A)--V 0.84884 2.58772 80 (A)--V 0.85737 2.51903 81 (A)--V 0.87016 3.12662 82 (A)--V 0.88193 2.90791 83 (A)--V 0.91657 3.02913 84 (A)--V 0.94143 3.46393 85 (A)--V 0.94157 2.53364 86 (A)--V 0.97773 2.58455 87 (A)--V 0.98656 2.62693 88 (A)--V 1.01259 2.36597 89 (A)--V 1.01982 2.53102 90 (A)--V 1.05626 3.36847 91 (A)--V 1.06968 2.55455 92 (A)--V 1.12493 2.83413 93 (A)--V 1.16683 2.40685 94 (A)--V 1.16789 2.50610 95 (A)--V 1.24309 2.38995 96 (A)--V 1.24362 2.82348 97 (A)--V 1.29185 2.80040 98 (A)--V 1.30713 2.43982 99 (A)--V 1.33497 2.95301 100 (A)--V 1.34550 2.52895 101 (A)--V 1.40992 2.67333 102 (A)--V 1.41223 2.58907 103 (A)--V 1.43953 2.64327 104 (A)--V 1.45243 2.62847 105 (A)--V 1.46984 2.65421 106 (A)--V 1.47325 2.60985 107 (A)--V 1.51188 2.69367 108 (A)--V 1.56073 2.76278 109 (A)--V 1.62677 2.86427 110 (A)--V 1.65104 2.82907 111 (A)--V 1.70378 3.18431 112 (A)--V 1.70648 2.78612 113 (A)--V 1.76904 3.07047 114 (A)--V 1.77479 3.02482 115 (A)--V 1.79097 2.86952 116 (A)--V 1.83777 3.22193 117 (A)--V 1.85992 3.33079 118 (A)--V 1.87491 3.33931 119 (A)--V 1.88908 3.03829 120 (A)--V 1.91104 3.27517 121 (A)--V 1.94407 3.37977 122 (A)--V 1.97640 3.53673 123 (A)--V 1.97848 3.18332 124 (A)--V 2.00778 3.48740 125 (A)--V 2.04829 3.61995 126 (A)--V 2.07123 3.41392 127 (A)--V 2.09046 3.51570 128 (A)--V 2.14242 3.33504 129 (A)--V 2.16593 3.53028 130 (A)--V 2.20366 3.44096 131 (A)--V 2.23932 3.65560 132 (A)--V 2.27434 3.53255 133 (A)--V 2.31598 3.73322 134 (A)--V 2.31653 3.57112 135 (A)--V 2.36582 3.97583 136 (A)--V 2.40848 3.87599 137 (A)--V 2.43662 3.70385 138 (A)--V 2.47622 4.12554 139 (A)--V 2.49866 3.75198 140 (A)--V 2.52859 4.14908 141 (A)--V 2.61603 3.87577 142 (A)--V 2.61650 4.40697 143 (A)--V 2.68160 4.32690 144 (A)--V 2.70327 3.97039 145 (A)--V 2.72076 4.38207 146 (A)--V 2.75175 4.56857 147 (A)--V 2.79625 4.75550 148 (A)--V 2.86000 4.62933 149 (A)--V 2.90016 4.60616 150 (A)--V 2.96399 4.83721 151 (A)--V 3.04384 4.97194 152 (A)--V 3.10270 4.78002 153 (A)--V 3.20348 5.14505 154 (A)--V 3.43527 5.31803 155 (A)--V 3.82265 10.14998 156 (A)--V 3.87337 10.42328 157 (A)--V 4.08291 10.19839 158 (A)--V 4.11576 10.21751 159 (A)--V 4.12034 10.27806 160 (A)--V 4.24361 10.39880 161 (A)--V 4.32106 10.25528 162 (A)--V 4.40480 10.83295 163 (A)--V 4.51310 10.88457 164 (A)--V 4.73872 10.47770 Total kinetic energy from orbitals= 4.717818410112D+02 Exact polarizability: 139.771 -1.530 88.132 -0.016 0.005 30.220 Approx polarizability: 221.296 -8.727 154.089 -0.041 0.010 46.081 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029371 -0.000003831 -0.000003999 2 6 0.000009423 0.000006720 0.000000597 3 6 0.000047325 0.000007145 0.000000975 4 6 -0.000076110 -0.000108795 -0.000020926 5 6 0.000012338 0.000039512 0.000000967 6 6 0.000017885 0.000031945 0.000000675 7 6 0.000026202 -0.000016684 0.000016111 8 8 -0.000011826 0.000017275 -0.000006246 9 8 -0.000031517 -0.000034885 -0.000004993 10 1 0.000016420 0.000031041 0.000000052 11 1 -0.000011107 0.000001790 -0.000000345 12 1 -0.000003026 0.000000840 -0.000000255 13 1 -0.000003666 -0.000008335 -0.000000381 14 1 0.000003149 -0.000014892 -0.000000350 15 7 0.000028930 0.000042209 0.000056963 16 1 0.000001458 0.000010030 -0.000019446 17 1 0.000003494 -0.000001086 -0.000019399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108795 RMS 0.000026861 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000029( 1) -0.000004( 18) -0.000004( 35) 2 C 0.000009( 2) 0.000007( 19) 0.000001( 36) 3 C 0.000047( 3) 0.000007( 20) 0.000001( 37) 4 C -0.000076( 4) -0.000109( 21) -0.000021( 38) 5 C 0.000012( 5) 0.000040( 22) 0.000001( 39) 6 C 0.000018( 6) 0.000032( 23) 0.000001( 40) 7 C 0.000026( 7) -0.000017( 24) 0.000016( 41) 8 O -0.000012( 8) 0.000017( 25) -0.000006( 42) 9 O -0.000032( 9) -0.000035( 26) -0.000005( 43) 10 H 0.000016( 10) 0.000031( 27) 0.000000( 44) 11 H -0.000011( 11) 0.000002( 28) 0.000000( 45) 12 H -0.000003( 12) 0.000001( 29) 0.000000( 46) 13 H -0.000004( 13) -0.000008( 30) 0.000000( 47) 14 H 0.000003( 14) -0.000015( 31) 0.000000( 48) 15 N 0.000029( 15) 0.000042( 32) 0.000057( 49) 16 H 0.000001( 16) 0.000010( 33) -0.000019( 50) 17 H 0.000003( 17) -0.000001( 34) -0.000019( 51) ------------------------------------------------------------------------ Internal Forces: Max 0.000108795 RMS 0.000026861 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. 164 basis functions, 308 primitive gaussians, 164 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 486.7111959627 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 164 RedAO= T NBF= 164 NBsUse= 164 1.00D-06 NBFU= 164 The nuclear repulsion energy is now 486.7111959627 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) = -476.175195153 A.U. after 11 cycles Convg = 0.4731D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 164 NBasis= 164 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 164 NOA= 36 NOB= 36 NVA= 128 NVB= 128 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.19D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 85.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17481 -19.11529 -14.36502 -10.30079 -10.24749 Alpha occ. eigenvalues -- -10.19587 -10.19352 -10.19095 -10.19052 -10.18752 Alpha occ. eigenvalues -- -1.08171 -0.98932 -0.93934 -0.84567 -0.75098 Alpha occ. eigenvalues -- -0.74878 -0.64872 -0.62292 -0.58244 -0.53839 Alpha occ. eigenvalues -- -0.53494 -0.49994 -0.46188 -0.44568 -0.43023 Alpha occ. eigenvalues -- -0.42694 -0.42410 -0.39824 -0.39079 -0.36985 Alpha occ. eigenvalues -- -0.34369 -0.31840 -0.29538 -0.25690 -0.25544 Alpha occ. eigenvalues -- -0.21029 Alpha virt. eigenvalues -- -0.02477 -0.00156 0.05725 0.07864 0.09391 Alpha virt. eigenvalues -- 0.10217 0.11233 0.15879 0.17737 0.18389 Alpha virt. eigenvalues -- 0.19775 0.24524 0.26310 0.28459 0.30904 Alpha virt. eigenvalues -- 0.32695 0.34889 0.38359 0.38962 0.49800 Alpha virt. eigenvalues -- 0.51341 0.52520 0.54156 0.55144 0.56521 Alpha virt. eigenvalues -- 0.57522 0.58894 0.59360 0.60819 0.61849 Alpha virt. eigenvalues -- 0.63843 0.63985 0.65622 0.66475 0.69533 Alpha virt. eigenvalues -- 0.71532 0.74128 0.76560 0.79305 0.81358 Alpha virt. eigenvalues -- 0.82119 0.83235 0.84765 0.85635 0.86313 Alpha virt. eigenvalues -- 0.87539 0.92031 0.93963 0.94695 0.97676 Alpha virt. eigenvalues -- 0.98619 1.00861 1.02034 1.06121 1.07111 Alpha virt. eigenvalues -- 1.12631 1.16392 1.16541 1.24106 1.24397 Alpha virt. eigenvalues -- 1.29231 1.30736 1.33770 1.34291 1.40914 Alpha virt. eigenvalues -- 1.41518 1.43698 1.45036 1.46844 1.47215 Alpha virt. eigenvalues -- 1.51020 1.56159 1.62375 1.64501 1.70571 Alpha virt. eigenvalues -- 1.71057 1.76849 1.77413 1.79493 1.84001 Alpha virt. eigenvalues -- 1.85759 1.87606 1.89030 1.91138 1.94545 Alpha virt. eigenvalues -- 1.97421 1.97661 2.00833 2.04650 2.07183 Alpha virt. eigenvalues -- 2.08845 2.14047 2.16424 2.20481 2.23454 Alpha virt. eigenvalues -- 2.27251 2.31448 2.31735 2.36291 2.41053 Alpha virt. eigenvalues -- 2.43387 2.47512 2.49981 2.52682 2.61452 Alpha virt. eigenvalues -- 2.61634 2.68237 2.70478 2.71963 2.75132 Alpha virt. eigenvalues -- 2.79666 2.85895 2.89792 2.96606 3.04357 Alpha virt. eigenvalues -- 3.10524 3.20311 3.43381 3.81572 3.87863 Alpha virt. eigenvalues -- 4.08113 4.11405 4.11891 4.24525 4.31936 Alpha virt. eigenvalues -- 4.40581 4.51469 4.73740 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.947445 0.511016 -0.033032 -0.029194 -0.026492 0.493171 2 C 0.511016 4.999704 0.487089 -0.009165 -0.045920 -0.067857 3 C -0.033032 0.487089 5.055504 0.522916 -0.046913 -0.044202 4 C -0.029194 -0.009165 0.522916 4.436036 0.528048 -0.012128 5 C -0.026492 -0.045920 -0.046913 0.528048 5.036290 0.502484 6 C 0.493171 -0.067857 -0.044202 -0.012128 0.502484 4.996004 7 C 0.304389 -0.045971 0.008368 0.000182 0.005291 -0.034469 8 O -0.093696 0.001937 0.000980 -0.000013 -0.000055 0.004050 9 O -0.090698 0.004684 -0.000054 -0.000001 0.000383 0.000755 10 H 0.011322 -0.000281 0.000001 0.000001 0.000009 -0.000499 11 H 0.003258 -0.035320 0.348268 -0.046519 0.005629 0.000557 12 H -0.037408 0.352126 -0.041051 0.003367 0.000520 0.005894 13 H -0.030629 0.005782 0.000512 0.003438 -0.043395 0.353595 14 H 0.003223 0.000525 0.005671 -0.046394 0.347418 -0.034705 15 N 0.000450 0.005307 -0.070720 0.292850 -0.070900 0.005407 16 H 0.000000 -0.000112 0.005236 -0.016612 -0.007028 -0.000112 17 H -0.000003 -0.000129 -0.007037 -0.016533 0.005255 -0.000113 7 8 9 10 11 12 1 C 0.304389 -0.093696 -0.090698 0.011322 0.003258 -0.037408 2 C -0.045971 0.001937 0.004684 -0.000281 -0.035320 0.352126 3 C 0.008368 0.000980 -0.000054 0.000001 0.348268 -0.041051 4 C 0.000182 -0.000013 -0.000001 0.000001 -0.046519 0.003367 5 C 0.005291 -0.000055 0.000383 0.000009 0.005629 0.000520 6 C -0.034469 0.004050 0.000755 -0.000499 0.000557 0.005894 7 C 4.417731 0.571483 0.273787 -0.009559 -0.000157 -0.009704 8 O 0.571483 8.070723 -0.097077 0.011983 0.000001 0.013314 9 O 0.273787 -0.097077 8.270369 0.220541 0.000000 0.000317 10 H -0.009559 0.011983 0.220541 0.353459 0.000000 -0.000033 11 H -0.000157 0.000001 0.000000 0.000000 0.615888 -0.005215 12 H -0.009704 0.013314 0.000317 -0.000033 -0.005215 0.553492 13 H -0.010615 0.000088 0.009033 -0.000283 0.000016 -0.000177 14 H -0.000129 0.000000 -0.000002 0.000000 -0.000177 0.000017 15 N -0.000001 0.000000 0.000000 0.000000 -0.008620 -0.000104 16 H 0.000000 0.000000 0.000000 0.000000 -0.000124 0.000003 17 H 0.000000 0.000000 0.000000 0.000000 0.006536 -0.000007 13 14 15 16 17 1 C -0.030629 0.003223 0.000450 0.000000 -0.000003 2 C 0.005782 0.000525 0.005307 -0.000112 -0.000129 3 C 0.000512 0.005671 -0.070720 0.005236 -0.007037 4 C 0.003438 -0.046394 0.292850 -0.016612 -0.016533 5 C -0.043395 0.347418 -0.070900 -0.007028 0.005255 6 C 0.353595 -0.034705 0.005407 -0.000112 -0.000113 7 C -0.010615 -0.000129 -0.000001 0.000000 0.000000 8 O 0.000088 0.000000 0.000000 0.000000 0.000000 9 O 0.009033 -0.000002 0.000000 0.000000 0.000000 10 H -0.000283 0.000000 0.000000 0.000000 0.000000 11 H 0.000016 -0.000177 -0.008620 -0.000124 0.006536 12 H -0.000177 0.000017 -0.000104 0.000003 -0.000007 13 H 0.557308 -0.005581 -0.000107 -0.000009 0.000003 14 H -0.005581 0.617699 -0.008678 0.006506 -0.000119 15 N -0.000107 -0.008678 7.049558 0.318398 0.318263 16 H -0.000009 0.006506 0.318398 0.391164 -0.029487 17 H 0.000003 -0.000119 0.318263 -0.029487 0.390966 Mulliken atomic charges: 1 1 C 0.066878 2 C -0.163413 3 C -0.191537 4 C 0.389720 5 C -0.190624 6 C -0.167833 7 C 0.529375 8 O -0.483718 9 O -0.592036 10 H 0.413338 11 H 0.115979 12 H 0.164647 13 H 0.161019 14 H 0.114726 15 N -0.831102 16 H 0.332176 17 H 0.332405 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.066878 2 C 0.001234 3 C -0.075557 4 C 0.389720 5 C -0.075899 6 C -0.006815 7 C 0.529375 8 O -0.483718 9 O -0.178697 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 N -0.166521 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.469570 2 C 0.180021 3 C -0.233023 4 C 0.714702 5 C -0.240308 6 C 0.192432 7 C 1.387894 8 O -0.815637 9 O -0.748255 10 H 0.306366 11 H 0.005556 12 H 0.067488 13 H 0.059284 14 H 0.004611 15 N -0.845553 16 H 0.217238 17 H 0.216756 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.469570 2 C 0.247509 3 C -0.227467 4 C 0.714702 5 C -0.235697 6 C 0.251716 7 C 1.387894 8 O -0.815637 9 O -0.441889 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 N -0.411560 16 H 0.000000 17 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1627.6361 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.5197 Y= -1.3633 Z= 0.0066 Tot= 3.7746 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.8955 YY= -54.5022 ZZ= -60.0563 XY= 5.6909 XZ= 0.0286 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.9225 YY= -2.6842 ZZ= -8.2383 XY= 5.6909 XZ= 0.0286 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.8758 YYY= -1.8703 ZZZ= 0.0114 XYY= 15.1987 XXY= -23.9002 XXZ= 0.1187 XZZ= -11.6560 YZZ= 0.1201 YYZ= 0.0021 XYZ= 0.0045 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1110.6870 YYYY= -379.9136 ZZZZ= -56.8080 XXXY= 93.1217 XXXZ= 0.5824 YYYX= 6.1500 YYYZ= -0.0131 ZZZX= 0.1412 ZZZY= -0.0157 XXYY= -306.9441 XXZZ= -285.3464 YYZZ= -81.5908 XXYZ= -0.0221 YYXZ= 0.0559 ZZXY= 0.0848 N-N= 4.867111959627D+02 E-N=-2.083993129829D+03 KE= 4.717806850126D+02 Exact polarizability: 137.818 -1.508 88.368 -0.015 0.005 30.223 Approx polarizability: 216.499 -8.546 154.987 -0.038 0.010 46.084 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002066280 0.000007382 0.000003623 2 6 -0.000898707 -0.000367655 -0.000000529 3 6 0.001054593 -0.000928062 -0.000000858 4 6 -0.003689303 0.000018817 0.000023031 5 6 0.001149964 0.000951863 -0.000000721 6 6 -0.000921760 0.000362364 -0.000000535 7 6 -0.004628145 -0.000263638 -0.000015491 8 8 0.002299829 -0.000702296 0.000005961 9 8 0.001664106 0.001223530 0.000005003 10 1 -0.000500749 -0.000295751 -0.000000106 11 1 0.000058469 0.000157121 0.000000385 12 1 -0.000161674 -0.000079323 0.000000224 13 1 -0.000146428 0.000113168 0.000000360 14 1 0.000041023 -0.000156870 0.000000365 15 7 0.003328152 -0.000044431 -0.000066370 16 1 -0.000351068 0.000116749 0.000022847 17 1 -0.000364583 -0.000112969 0.000022810 ------------------------------------------------------------------- Cartesian Forces: Max 0.004628145 RMS 0.001149350 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. 164 basis functions, 308 primitive gaussians, 164 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 486.7111959627 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 164 RedAO= T NBF= 164 NBsUse= 164 1.00D-06 NBFU= 164 The nuclear repulsion energy is now 486.7111959627 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) = -476.181422436 A.U. after 11 cycles Convg = 0.4652D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 164 NBasis= 164 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 164 NOA= 36 NOB= 36 NVA= 128 NVB= 128 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.16D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 86.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18556 -19.12304 -14.35267 -10.30771 -10.24124 Alpha occ. eigenvalues -- -10.19348 -10.19094 -10.18584 -10.18530 -10.18473 Alpha occ. eigenvalues -- -1.09168 -0.99842 -0.92809 -0.84164 -0.74690 Alpha occ. eigenvalues -- -0.74511 -0.64841 -0.61773 -0.58224 -0.53182 Alpha occ. eigenvalues -- -0.52571 -0.49937 -0.46984 -0.44227 -0.43453 Alpha occ. eigenvalues -- -0.42688 -0.42012 -0.40087 -0.38419 -0.37233 Alpha occ. eigenvalues -- -0.34030 -0.31640 -0.30217 -0.26542 -0.25137 Alpha occ. eigenvalues -- -0.20398 Alpha virt. eigenvalues -- -0.02506 0.00262 0.07587 0.07850 0.07965 Alpha virt. eigenvalues -- 0.11461 0.11805 0.16892 0.17966 0.18618 Alpha virt. eigenvalues -- 0.19990 0.24927 0.25960 0.28465 0.30856 Alpha virt. eigenvalues -- 0.33191 0.35571 0.38551 0.39010 0.49765 Alpha virt. eigenvalues -- 0.51480 0.53072 0.54294 0.55188 0.56899 Alpha virt. eigenvalues -- 0.58332 0.59258 0.59787 0.60795 0.62399 Alpha virt. eigenvalues -- 0.63606 0.64232 0.66006 0.67800 0.69120 Alpha virt. eigenvalues -- 0.71809 0.75262 0.75481 0.79608 0.80252 Alpha virt. eigenvalues -- 0.82398 0.83762 0.85057 0.85863 0.87725 Alpha virt. eigenvalues -- 0.88776 0.91320 0.93598 0.94373 0.97847 Alpha virt. eigenvalues -- 0.98697 1.01653 1.01951 1.05136 1.06836 Alpha virt. eigenvalues -- 1.12359 1.16910 1.17104 1.24332 1.24507 Alpha virt. eigenvalues -- 1.29141 1.30654 1.33228 1.34839 1.40915 Alpha virt. eigenvalues -- 1.41072 1.44205 1.45447 1.47137 1.47410 Alpha virt. eigenvalues -- 1.51358 1.56003 1.62988 1.65696 1.70189 Alpha virt. eigenvalues -- 1.70239 1.76934 1.77532 1.78705 1.83568 Alpha virt. eigenvalues -- 1.86170 1.87436 1.88776 1.91050 1.94297 Alpha virt. eigenvalues -- 1.97857 1.98048 2.00726 2.04998 2.07043 Alpha virt. eigenvalues -- 2.09276 2.14434 2.16761 2.20252 2.24408 Alpha virt. eigenvalues -- 2.27614 2.31455 2.31855 2.36828 2.40687 Alpha virt. eigenvalues -- 2.43915 2.47700 2.49774 2.53064 2.61559 Alpha virt. eigenvalues -- 2.61847 2.68060 2.70197 2.72193 2.75223 Alpha virt. eigenvalues -- 2.79587 2.86104 2.90247 2.96185 3.04419 Alpha virt. eigenvalues -- 3.10025 3.20394 3.43673 3.82945 3.86816 Alpha virt. eigenvalues -- 4.08452 4.11737 4.12189 4.24200 4.32271 Alpha virt. eigenvalues -- 4.40376 4.51164 4.74005 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.945751 0.509205 -0.032106 -0.029061 -0.025910 0.489157 2 C 0.509205 4.998528 0.491724 -0.008789 -0.045513 -0.066144 3 C -0.032106 0.491724 5.049479 0.519220 -0.047484 -0.044076 4 C -0.029061 -0.008789 0.519220 4.423583 0.524268 -0.011663 5 C -0.025910 -0.045513 -0.047484 0.524268 5.030204 0.507006 6 C 0.489157 -0.066144 -0.044076 -0.011663 0.507006 4.997930 7 C 0.313183 -0.047769 0.008372 0.000139 0.005346 -0.036106 8 O -0.094432 0.001352 0.000961 -0.000012 -0.000055 0.004096 9 O -0.088424 0.004591 -0.000056 0.000000 0.000354 0.000443 10 H 0.011714 -0.000294 0.000002 0.000001 0.000010 -0.000530 11 H 0.003242 -0.035586 0.350046 -0.043522 0.005568 0.000565 12 H -0.039486 0.352518 -0.040908 0.003403 0.000512 0.005925 13 H -0.033478 0.005822 0.000501 0.003478 -0.042972 0.353457 14 H 0.003202 0.000525 0.005625 -0.043324 0.349266 -0.035265 15 N 0.000475 0.005208 -0.070101 0.306285 -0.070325 0.005315 16 H -0.000001 -0.000112 0.005013 -0.017383 -0.006681 -0.000079 17 H -0.000003 -0.000094 -0.006672 -0.017260 0.005024 -0.000113 7 8 9 10 11 12 1 C 0.313183 -0.094432 -0.088424 0.011714 0.003242 -0.039486 2 C -0.047769 0.001352 0.004591 -0.000294 -0.035586 0.352518 3 C 0.008372 0.000961 -0.000056 0.000002 0.350046 -0.040908 4 C 0.000139 -0.000012 0.000000 0.000001 -0.043522 0.003403 5 C 0.005346 -0.000055 0.000354 0.000010 0.005568 0.000512 6 C -0.036106 0.004096 0.000443 -0.000530 0.000565 0.005925 7 C 4.429480 0.569927 0.267691 -0.009752 -0.000159 -0.010238 8 O 0.569927 8.087705 -0.097364 0.013091 0.000000 0.012892 9 O 0.267691 -0.097364 8.280150 0.215643 0.000000 0.000311 10 H -0.009752 0.013091 0.215643 0.371505 0.000000 -0.000034 11 H -0.000159 0.000000 0.000000 0.000000 0.600154 -0.005213 12 H -0.010238 0.012892 0.000311 -0.000034 -0.005213 0.564032 13 H -0.011033 0.000084 0.008740 -0.000292 0.000016 -0.000181 14 H -0.000128 0.000000 -0.000002 0.000000 -0.000171 0.000017 15 N -0.000001 0.000000 0.000000 0.000000 -0.008196 -0.000105 16 H 0.000000 0.000000 0.000000 0.000000 -0.000115 0.000003 17 H 0.000000 0.000000 0.000000 0.000000 0.006054 -0.000007 13 14 15 16 17 1 C -0.033478 0.003202 0.000475 -0.000001 -0.000003 2 C 0.005822 0.000525 0.005208 -0.000112 -0.000094 3 C 0.000501 0.005625 -0.070101 0.005013 -0.006672 4 C 0.003478 -0.043324 0.306285 -0.017383 -0.017260 5 C -0.042972 0.349266 -0.070325 -0.006681 0.005024 6 C 0.353457 -0.035265 0.005315 -0.000079 -0.000113 7 C -0.011033 -0.000128 -0.000001 0.000000 0.000000 8 O 0.000084 0.000000 0.000000 0.000000 0.000000 9 O 0.008740 -0.000002 0.000000 0.000000 0.000000 10 H -0.000292 0.000000 0.000000 0.000000 0.000000 11 H 0.000016 -0.000171 -0.008196 -0.000115 0.006054 12 H -0.000181 0.000017 -0.000105 0.000003 -0.000007 13 H 0.569644 -0.005576 -0.000108 -0.000008 0.000003 14 H -0.005576 0.602704 -0.008271 0.006041 -0.000111 15 N -0.000108 -0.008271 7.024312 0.319529 0.319412 16 H -0.000008 0.006041 0.319529 0.377236 -0.027260 17 H 0.000003 -0.000111 0.319412 -0.027260 0.376691 Mulliken atomic charges: 1 1 C 0.066972 2 C -0.165170 3 C -0.189538 4 C 0.390636 5 C -0.188618 6 C -0.169916 7 C 0.521049 8 O -0.498244 9 O -0.592077 10 H 0.398937 11 H 0.127315 12 H 0.156559 13 H 0.151903 14 H 0.125469 15 N -0.823430 16 H 0.343817 17 H 0.344336 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.066972 2 C -0.008611 3 C -0.062223 4 C 0.390636 5 C -0.063149 6 C -0.018013 7 C 0.521049 8 O -0.498244 9 O -0.193140 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 N -0.135277 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.523552 2 C 0.201911 3 C -0.250105 4 C 0.743281 5 C -0.256613 6 C 0.215541 7 C 1.434859 8 O -0.853910 9 O -0.749056 10 H 0.286890 11 H 0.014933 12 H 0.060526 13 H 0.051883 14 H 0.013635 15 N -0.855543 16 H 0.232797 17 H 0.232523 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.523552 2 C 0.262437 3 C -0.235173 4 C 0.743281 5 C -0.242978 6 C 0.267424 7 C 1.434859 8 O -0.853910 9 O -0.462166 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 N -0.390223 16 H 0.000000 17 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1626.9537 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.8627 Y= -1.3780 Z= 0.0064 Tot= 5.0542 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9486 YY= -54.5380 ZZ= -60.0495 XY= 5.6948 XZ= 0.0286 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.5634 YY= -3.0260 ZZ= -8.5375 XY= 5.6948 XZ= 0.0286 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 45.9900 YYY= -1.8898 ZZZ= 0.0111 XYY= 17.4262 XXY= -23.8459 XXZ= 0.1169 XZZ= -10.9200 YZZ= 0.1100 YYZ= 0.0020 XYZ= 0.0046 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1091.5680 YYYY= -379.6995 ZZZZ= -56.7983 XXXY= 92.0832 XXXZ= 0.5823 YYYX= 6.1702 YYYZ= -0.0131 ZZZX= 0.1409 ZZZY= -0.0157 XXYY= -305.9255 XXZZ= -284.5992 YYZZ= -81.6190 XXYZ= -0.0220 YYXZ= 0.0566 ZZXY= 0.0989 N-N= 4.867111959627D+02 E-N=-2.084076002561D+03 KE= 4.717831332505D+02 Exact polarizability: 141.884 -1.557 87.889 -0.017 0.005 30.217 Approx polarizability: 226.633 -8.939 153.173 -0.043 0.010 46.079 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002236422 -0.000053982 0.000004382 2 6 0.000982271 0.000415137 -0.000000681 3 6 -0.001036196 0.001030903 -0.000001102 4 6 0.003481167 -0.000034049 0.000018835 5 6 -0.001113336 -0.001002229 -0.000001226 6 6 0.001056532 -0.000406073 -0.000000836 7 6 0.004751849 0.000289503 -0.000016736 8 8 -0.002359360 0.000749553 0.000006541 9 8 -0.001749547 -0.001294310 0.000004971 10 1 0.000526910 0.000298822 0.000000008 11 1 -0.000056490 -0.000168703 0.000000310 12 1 0.000152265 0.000076570 0.000000292 13 1 0.000120862 -0.000114710 0.000000407 14 1 -0.000053057 0.000169099 0.000000340 15 7 -0.003257771 0.000048961 -0.000047619 16 1 0.000396113 -0.000149177 0.000016083 17 1 0.000394210 0.000144686 0.000016031 ------------------------------------------------------------------- Cartesian Forces: Max 0.004751849 RMS 0.001162424 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. 164 basis functions, 308 primitive gaussians, 164 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 486.7111959627 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 164 RedAO= T NBF= 164 NBsUse= 164 1.00D-06 NBFU= 164 The nuclear repulsion energy is now 486.7111959627 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) = -476.179235582 A.U. after 10 cycles Convg = 0.4443D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 164 NBasis= 164 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 164 NOA= 36 NOB= 36 NVA= 128 NVB= 128 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 5.78D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 86.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17899 -19.11988 -14.35877 -10.30462 -10.24440 Alpha occ. eigenvalues -- -10.19363 -10.19341 -10.18904 -10.18677 -10.18670 Alpha occ. eigenvalues -- -1.08615 -0.99407 -0.93366 -0.84367 -0.74915 Alpha occ. eigenvalues -- -0.74671 -0.64816 -0.62028 -0.58194 -0.53451 Alpha occ. eigenvalues -- -0.53055 -0.49997 -0.46580 -0.44371 -0.43050 Alpha occ. eigenvalues -- -0.42873 -0.42221 -0.39918 -0.38747 -0.37154 Alpha occ. eigenvalues -- -0.34207 -0.31660 -0.29932 -0.26194 -0.25348 Alpha occ. eigenvalues -- -0.20722 Alpha virt. eigenvalues -- -0.02503 0.00047 0.06683 0.07838 0.08897 Alpha virt. eigenvalues -- 0.10986 0.11371 0.16405 0.17738 0.18492 Alpha virt. eigenvalues -- 0.19962 0.24749 0.26175 0.28423 0.30834 Alpha virt. eigenvalues -- 0.32949 0.35224 0.38446 0.38977 0.49806 Alpha virt. eigenvalues -- 0.51419 0.52786 0.54216 0.55146 0.56733 Alpha virt. eigenvalues -- 0.57917 0.59048 0.59574 0.60897 0.62123 Alpha virt. eigenvalues -- 0.63728 0.64041 0.65803 0.67131 0.69291 Alpha virt. eigenvalues -- 0.71664 0.74696 0.76094 0.79447 0.80787 Alpha virt. eigenvalues -- 0.82326 0.83465 0.85150 0.85478 0.86997 Alpha virt. eigenvalues -- 0.88197 0.91711 0.94267 0.94275 0.97678 Alpha virt. eigenvalues -- 0.98610 1.01268 1.01979 1.05519 1.07037 Alpha virt. eigenvalues -- 1.12419 1.16675 1.16759 1.24305 1.24340 Alpha virt. eigenvalues -- 1.29199 1.30711 1.33628 1.34551 1.41014 Alpha virt. eigenvalues -- 1.41215 1.43930 1.45237 1.46981 1.47324 Alpha virt. eigenvalues -- 1.51183 1.56100 1.62668 1.65103 1.70374 Alpha virt. eigenvalues -- 1.70751 1.76911 1.77465 1.79068 1.83787 Alpha virt. eigenvalues -- 1.85987 1.87422 1.88875 1.91106 1.94416 Alpha virt. eigenvalues -- 1.97637 1.97844 2.00797 2.04817 2.07059 Alpha virt. eigenvalues -- 2.09033 2.14241 2.16589 2.20371 2.23932 Alpha virt. eigenvalues -- 2.27420 2.31641 2.31647 2.36585 2.40916 Alpha virt. eigenvalues -- 2.43667 2.47634 2.49881 2.52843 2.61572 Alpha virt. eigenvalues -- 2.61649 2.68212 2.70292 2.72029 2.75241 Alpha virt. eigenvalues -- 2.79631 2.85998 2.89996 2.96319 3.04348 Alpha virt. eigenvalues -- 3.10262 3.20344 3.43517 3.82266 3.87413 Alpha virt. eigenvalues -- 4.08285 4.11593 4.12012 4.24367 4.32076 Alpha virt. eigenvalues -- 4.40448 4.51291 4.73864 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.947142 0.509892 -0.032714 -0.029120 -0.026151 0.491248 2 C 0.509892 5.002719 0.489070 -0.008835 -0.045788 -0.067045 3 C -0.032714 0.489070 5.056262 0.521752 -0.047212 -0.044092 4 C -0.029120 -0.008835 0.521752 4.429359 0.525486 -0.012046 5 C -0.026151 -0.045788 -0.047212 0.525486 5.029667 0.505025 6 C 0.491248 -0.067045 -0.044092 -0.012046 0.505025 4.993726 7 C 0.309338 -0.046818 0.008325 0.000167 0.005315 -0.035175 8 O -0.094544 0.001589 0.000974 -0.000012 -0.000057 0.004069 9 O -0.089492 0.004662 -0.000054 -0.000001 0.000370 0.000640 10 H 0.011501 -0.000291 0.000001 0.000001 0.000009 -0.000498 11 H 0.003358 -0.037202 0.347362 -0.045368 0.005749 0.000526 12 H -0.038706 0.350927 -0.042658 0.003496 0.000479 0.006067 13 H -0.031911 0.005667 0.000540 0.003348 -0.041475 0.354654 14 H 0.003101 0.000560 0.005498 -0.044408 0.350118 -0.033348 15 N 0.000463 0.005292 -0.070785 0.299839 -0.070248 0.005323 16 H -0.000001 -0.000107 0.005086 -0.016503 -0.006672 -0.000086 17 H -0.000002 -0.000121 -0.007038 -0.017429 0.005173 -0.000118 7 8 9 10 11 12 1 C 0.309338 -0.094544 -0.089492 0.011501 0.003358 -0.038706 2 C -0.046818 0.001589 0.004662 -0.000291 -0.037202 0.350927 3 C 0.008325 0.000974 -0.000054 0.000001 0.347362 -0.042658 4 C 0.000167 -0.000012 -0.000001 0.000001 -0.045368 0.003496 5 C 0.005315 -0.000057 0.000370 0.000009 0.005749 0.000479 6 C -0.035175 0.004069 0.000640 -0.000498 0.000526 0.006067 7 C 4.419692 0.569480 0.274697 -0.009624 -0.000160 -0.010249 8 O 0.569480 8.087585 -0.097162 0.012211 0.000000 0.013531 9 O 0.274697 -0.097162 8.265851 0.218721 0.000000 0.000318 10 H -0.009624 0.012211 0.218721 0.360818 0.000000 -0.000034 11 H -0.000160 0.000000 0.000000 0.000000 0.621980 -0.005441 12 H -0.010249 0.013531 0.000318 -0.000034 -0.005441 0.571185 13 H -0.010552 0.000086 0.008615 -0.000275 0.000016 -0.000179 14 H -0.000128 0.000000 -0.000002 0.000000 -0.000174 0.000017 15 N -0.000001 0.000000 0.000000 0.000000 -0.008640 -0.000106 16 H 0.000000 0.000000 0.000000 0.000000 -0.000126 0.000003 17 H 0.000000 0.000000 0.000000 0.000000 0.006453 -0.000007 13 14 15 16 17 1 C -0.031911 0.003101 0.000463 -0.000001 -0.000002 2 C 0.005667 0.000560 0.005292 -0.000107 -0.000121 3 C 0.000540 0.005498 -0.070785 0.005086 -0.007038 4 C 0.003348 -0.044408 0.299839 -0.016503 -0.017429 5 C -0.041475 0.350118 -0.070248 -0.006672 0.005173 6 C 0.354654 -0.033348 0.005323 -0.000086 -0.000118 7 C -0.010552 -0.000128 -0.000001 0.000000 0.000000 8 O 0.000086 0.000000 0.000000 0.000000 0.000000 9 O 0.008615 -0.000002 0.000000 0.000000 0.000000 10 H -0.000275 0.000000 0.000000 0.000000 0.000000 11 H 0.000016 -0.000174 -0.008640 -0.000126 0.006453 12 H -0.000179 0.000017 -0.000106 0.000003 -0.000007 13 H 0.551352 -0.005340 -0.000106 -0.000008 0.000003 14 H -0.005340 0.596167 -0.008237 0.006100 -0.000109 15 N -0.000106 -0.008237 7.036604 0.319238 0.318663 16 H -0.000008 0.006100 0.319238 0.378944 -0.028341 17 H 0.000003 -0.000109 0.318663 -0.028341 0.388778 Mulliken atomic charges: 1 1 C 0.066598 2 C -0.164172 3 C -0.190317 4 C 0.390274 5 C -0.189789 6 C -0.168871 7 C 0.525694 8 O -0.497750 9 O -0.587164 10 H 0.407458 11 H 0.111665 12 H 0.151358 13 H 0.165565 14 H 0.130184 15 N -0.827299 16 H 0.342472 17 H 0.334095 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.066598 2 C -0.012814 3 C -0.078652 4 C 0.390274 5 C -0.059605 6 C -0.003306 7 C 0.525694 8 O -0.497750 9 O -0.179706 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 N -0.150733 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.498558 2 C 0.189742 3 C -0.242937 4 C 0.729935 5 C -0.247922 6 C 0.206063 7 C 1.415797 8 O -0.843567 9 O -0.745780 10 H 0.299071 11 H 0.002615 12 H 0.057750 13 H 0.062021 14 H 0.016915 15 N -0.851018 16 H 0.229505 17 H 0.220367 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.498558 2 C 0.247492 3 C -0.240322 4 C 0.729935 5 C -0.231007 6 C 0.268084 7 C 1.415797 8 O -0.843567 9 O -0.446709 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 N -0.401146 16 H 0.000000 17 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1627.2906 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.1931 Y= -1.7939 Z= 0.0065 Tot= 4.5607 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.4076 YY= -54.5309 ZZ= -60.0509 XY= 5.5696 XZ= 0.0286 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.2556 YY= -2.8678 ZZ= -8.3878 XY= 5.5696 XZ= 0.0286 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 37.3583 YYY= -3.9911 ZZZ= 0.0112 XYY= 16.3429 XXY= -25.7968 XXZ= 0.1177 XZZ= -11.2893 YZZ= -0.1039 YYZ= 0.0020 XYZ= 0.0046 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1100.5010 YYYY= -379.8762 ZZZZ= -56.7985 XXXY= 91.4580 XXXZ= 0.5823 YYYX= 5.2080 YYYZ= -0.0130 ZZZX= 0.1410 ZZZY= -0.0157 XXYY= -306.4500 XXZZ= -284.9600 YYZZ= -81.6090 XXYZ= -0.0228 YYXZ= 0.0562 ZZXY= 0.0089 N-N= 4.867111959627D+02 E-N=-2.084036956575D+03 KE= 4.717811504295D+02 Exact polarizability: 139.792 -1.290 88.123 -0.016 0.005 30.218 Approx polarizability: 221.384 -8.054 154.011 -0.041 0.010 46.077 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054293 0.000560244 0.000004051 2 6 -0.000138532 -0.000248581 -0.000000600 3 6 -0.000060014 -0.000035501 -0.000000907 4 6 -0.000056004 -0.000097670 0.000020914 5 6 0.000055844 -0.000128038 -0.000001120 6 6 0.000231915 -0.000289280 -0.000000736 7 6 -0.000031818 -0.002696086 -0.000016343 8 8 -0.000606211 0.001676768 0.000006409 9 8 0.000759704 0.001791067 0.000005020 10 1 -0.000072413 -0.000530051 -0.000000023 11 1 0.000183329 0.000117435 0.000000388 12 1 -0.000121816 0.000008692 0.000000298 13 1 0.000093629 0.000015037 0.000000376 14 1 -0.000184674 0.000127052 0.000000359 15 7 -0.000019317 0.000196253 -0.000056880 16 1 0.000076457 -0.000247741 0.000018560 17 1 -0.000055786 -0.000219600 0.000020235 ------------------------------------------------------------------- Cartesian Forces: Max 0.002696086 RMS 0.000549087 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. 164 basis functions, 308 primitive gaussians, 164 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 486.7111959627 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 164 RedAO= T NBF= 164 NBsUse= 164 1.00D-06 NBFU= 164 The nuclear repulsion energy is now 486.7111959627 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) = -476.177197563 A.U. after 10 cycles Convg = 0.4891D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 164 NBasis= 164 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 164 NOA= 36 NOB= 36 NVA= 128 NVB= 128 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 5.51D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 86.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18147 -19.11856 -14.35875 -10.30402 -10.24429 Alpha occ. eigenvalues -- -10.19595 -10.19084 -10.18945 -10.18666 -10.18618 Alpha occ. eigenvalues -- -1.08734 -0.99375 -0.93363 -0.84362 -0.74866 Alpha occ. eigenvalues -- -0.74716 -0.64872 -0.62029 -0.58286 -0.53500 Alpha occ. eigenvalues -- -0.53044 -0.49967 -0.46584 -0.44417 -0.43090 Alpha occ. eigenvalues -- -0.42865 -0.42213 -0.39946 -0.38749 -0.37117 Alpha occ. eigenvalues -- -0.34195 -0.31717 -0.29936 -0.26048 -0.25329 Alpha occ. eigenvalues -- -0.20709 Alpha virt. eigenvalues -- -0.02471 0.00059 0.06663 0.07868 0.08530 Alpha virt. eigenvalues -- 0.10831 0.11434 0.16438 0.17715 0.18507 Alpha virt. eigenvalues -- 0.19976 0.24771 0.26053 0.28517 0.30921 Alpha virt. eigenvalues -- 0.32942 0.35231 0.38455 0.38980 0.49769 Alpha virt. eigenvalues -- 0.51432 0.52814 0.54234 0.55164 0.56685 Alpha virt. eigenvalues -- 0.57964 0.59068 0.59584 0.60706 0.62154 Alpha virt. eigenvalues -- 0.63863 0.64032 0.65824 0.67137 0.69338 Alpha virt. eigenvalues -- 0.71680 0.74699 0.75935 0.79454 0.80842 Alpha virt. eigenvalues -- 0.82099 0.83711 0.84615 0.85980 0.87042 Alpha virt. eigenvalues -- 0.88206 0.91602 0.94014 0.94039 0.97874 Alpha virt. eigenvalues -- 0.98697 1.01247 1.01990 1.05735 1.06902 Alpha virt. eigenvalues -- 1.12565 1.16625 1.16887 1.24310 1.24379 Alpha virt. eigenvalues -- 1.29171 1.30712 1.33370 1.34547 1.40970 Alpha virt. eigenvalues -- 1.41229 1.43977 1.45242 1.46988 1.47325 Alpha virt. eigenvalues -- 1.51196 1.56044 1.62686 1.65104 1.70379 Alpha virt. eigenvalues -- 1.70541 1.76890 1.77495 1.79125 1.83765 Alpha virt. eigenvalues -- 1.85995 1.87558 1.88940 1.91101 1.94397 Alpha virt. eigenvalues -- 1.97643 1.97850 2.00759 2.04841 2.07185 Alpha virt. eigenvalues -- 2.09058 2.14241 2.16595 2.20361 2.23931 Alpha virt. eigenvalues -- 2.27448 2.31553 2.31657 2.36577 2.40779 Alpha virt. eigenvalues -- 2.43656 2.47611 2.49849 2.52874 2.61632 Alpha virt. eigenvalues -- 2.61649 2.68106 2.70360 2.72117 2.75110 Alpha virt. eigenvalues -- 2.79617 2.86000 2.90036 2.96477 3.04420 Alpha virt. eigenvalues -- 3.10276 3.20351 3.43535 3.82264 3.87258 Alpha virt. eigenvalues -- 4.08285 4.11562 4.12057 4.24353 4.32134 Alpha virt. eigenvalues -- 4.40510 4.51327 4.73879 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.945892 0.510404 -0.032407 -0.029137 -0.026235 0.491154 2 C 0.510404 4.995560 0.489761 -0.009085 -0.045691 -0.066928 3 C -0.032407 0.489761 5.048864 0.520405 -0.047133 -0.044235 4 C -0.029137 -0.009085 0.520405 4.429680 0.526857 -0.011704 5 C -0.026235 -0.045691 -0.047133 0.526857 5.036969 0.504488 6 C 0.491154 -0.066928 -0.044235 -0.011704 0.504488 5.000229 7 C 0.308222 -0.046932 0.008416 0.000155 0.005325 -0.035392 8 O -0.093590 0.001691 0.000965 -0.000013 -0.000054 0.004075 9 O -0.089645 0.004611 -0.000057 0.000000 0.000366 0.000548 10 H 0.011536 -0.000285 0.000002 0.000001 0.000010 -0.000530 11 H 0.003147 -0.033789 0.350821 -0.044618 0.005453 0.000595 12 H -0.038138 0.353574 -0.039369 0.003278 0.000552 0.005759 13 H -0.032149 0.005943 0.000472 0.003571 -0.044961 0.352263 14 H 0.003328 0.000487 0.005804 -0.045255 0.346426 -0.036714 15 N 0.000463 0.005224 -0.070059 0.299559 -0.071001 0.005400 16 H 0.000000 -0.000117 0.005161 -0.017522 -0.007042 -0.000105 17 H -0.000004 -0.000101 -0.006674 -0.016395 0.005104 -0.000108 7 8 9 10 11 12 1 C 0.308222 -0.093590 -0.089645 0.011536 0.003147 -0.038138 2 C -0.046932 0.001691 0.004611 -0.000285 -0.033789 0.353574 3 C 0.008416 0.000965 -0.000057 0.000002 0.350821 -0.039369 4 C 0.000155 -0.000013 0.000000 0.000001 -0.044618 0.003278 5 C 0.005325 -0.000054 0.000366 0.000010 0.005453 0.000552 6 C -0.035392 0.004075 0.000548 -0.000530 0.000595 0.005759 7 C 4.427161 0.572060 0.266825 -0.009678 -0.000157 -0.009716 8 O 0.572060 8.070643 -0.097270 0.012847 0.000001 0.012679 9 O 0.266825 -0.097270 8.284483 0.217636 0.000000 0.000310 10 H -0.009678 0.012847 0.217636 0.363812 0.000000 -0.000033 11 H -0.000157 0.000001 0.000000 0.000000 0.594332 -0.004996 12 H -0.009716 0.012679 0.000310 -0.000033 -0.004996 0.546629 13 H -0.011106 0.000086 0.009153 -0.000299 0.000016 -0.000179 14 H -0.000129 0.000000 -0.000002 0.000000 -0.000174 0.000017 15 N -0.000001 0.000000 0.000000 0.000000 -0.008179 -0.000103 16 H 0.000000 0.000000 0.000000 0.000000 -0.000114 0.000003 17 H 0.000000 0.000000 0.000000 0.000000 0.006129 -0.000007 13 14 15 16 17 1 C -0.032149 0.003328 0.000463 0.000000 -0.000004 2 C 0.005943 0.000487 0.005224 -0.000117 -0.000101 3 C 0.000472 0.005804 -0.070059 0.005161 -0.006674 4 C 0.003571 -0.045255 0.299559 -0.017522 -0.016395 5 C -0.044961 0.346426 -0.071001 -0.007042 0.005104 6 C 0.352263 -0.036714 0.005400 -0.000105 -0.000108 7 C -0.011106 -0.000129 -0.000001 0.000000 0.000000 8 O 0.000086 0.000000 0.000000 0.000000 0.000000 9 O 0.009153 -0.000002 0.000000 0.000000 0.000000 10 H -0.000299 0.000000 0.000000 0.000000 0.000000 11 H 0.000016 -0.000174 -0.008179 -0.000114 0.006129 12 H -0.000179 0.000017 -0.000103 0.000003 -0.000007 13 H 0.575878 -0.005825 -0.000109 -0.000009 0.000003 14 H -0.005825 0.624535 -0.008716 0.006441 -0.000121 15 N -0.000109 -0.008716 7.037130 0.318768 0.319101 16 H -0.000009 0.006441 0.318768 0.389422 -0.028380 17 H 0.000003 -0.000121 0.319101 -0.028380 0.378826 Mulliken atomic charges: 1 1 C 0.067156 2 C -0.164328 3 C -0.190739 4 C 0.390224 5 C -0.189434 6 C -0.168794 7 C 0.524945 8 O -0.484120 9 O -0.596957 10 H 0.404983 11 H 0.131531 12 H 0.169741 13 H 0.147252 14 H 0.109899 15 N -0.827478 16 H 0.333494 17 H 0.342626 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.067156 2 C 0.005413 3 C -0.059208 4 C 0.390224 5 C -0.079535 6 C -0.021542 7 C 0.524945 8 O -0.484120 9 O -0.191974 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 N -0.151358 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.494490 2 C 0.192055 3 C -0.240254 4 C 0.728654 5 C -0.249102 6 C 0.201781 7 C 1.406889 8 O -0.825369 9 O -0.751590 10 H 0.294426 11 H 0.017840 12 H 0.070181 13 H 0.049060 14 H 0.001290 15 N -0.850634 16 H 0.220432 17 H 0.228831 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.494490 2 C 0.262236 3 C -0.222415 4 C 0.728654 5 C -0.247811 6 C 0.250841 7 C 1.406889 8 O -0.825369 9 O -0.457164 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 N -0.401371 16 H 0.000000 17 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1627.3017 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.1784 Y= -0.9473 Z= 0.0065 Tot= 4.2844 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.4369 YY= -54.5126 ZZ= -60.0548 XY= 5.8170 XZ= 0.0286 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.2312 YY= -2.8445 ZZ= -8.3867 XY= 5.8170 XZ= 0.0286 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 37.3724 YYY= 0.2313 ZZZ= 0.0113 XYY= 16.2696 XXY= -21.9515 XXZ= 0.1180 XZZ= -11.2941 YZZ= 0.3343 YYZ= 0.0022 XYZ= 0.0044 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1101.7550 YYYY= -379.7852 ZZZZ= -56.8073 XXXY= 93.7724 XXXZ= 0.5825 YYYX= 7.1148 YYYZ= -0.0132 ZZZX= 0.1410 ZZZY= -0.0157 XXYY= -306.4127 XXZZ= -284.9863 YYZZ= -81.6022 XXYZ= -0.0214 YYXZ= 0.0563 ZZXY= 0.1753 N-N= 4.867111959627D+02 E-N=-2.084031199042D+03 KE= 4.717825171847D+02 Exact polarizability: 139.743 -1.769 88.147 -0.016 0.005 30.222 Approx polarizability: 221.195 -9.392 154.197 -0.041 0.010 46.086 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022560 -0.000605662 0.000003945 2 6 0.000150681 0.000259102 -0.000000595 3 6 0.000126495 0.000105151 -0.000001050 4 6 -0.000204145 0.000080565 0.000020965 5 6 0.000031565 0.000111941 -0.000000818 6 6 -0.000169683 0.000284877 -0.000000612 7 6 0.000026598 0.002752079 -0.000015877 8 8 0.000618124 -0.001690598 0.000006085 9 8 -0.000849028 -0.001822808 0.000004965 10 1 0.000138395 0.000523943 -0.000000080 11 1 -0.000181599 -0.000111341 0.000000301 12 1 0.000111809 0.000009529 0.000000216 13 1 -0.000119995 -0.000037033 0.000000388 14 1 0.000172863 -0.000134093 0.000000340 15 7 0.000114712 -0.000190718 -0.000057132 16 1 -0.000052322 0.000226568 0.000020366 17 1 0.000062969 0.000238499 0.000018595 ------------------------------------------------------------------- Cartesian Forces: Max 0.002752079 RMS 0.000561837 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. 164 basis functions, 308 primitive gaussians, 164 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 486.7111959627 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 164 RedAO= T NBF= 164 NBsUse= 164 1.00D-06 NBFU= 164 The nuclear repulsion energy is now 486.7111959627 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) = -476.178108343 A.U. after 8 cycles Convg = 0.5968D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 164 NBasis= 164 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 164 NOA= 36 NOB= 36 NVA= 128 NVB= 128 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 4.14D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 86.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18022 -19.11921 -14.35876 -10.30432 -10.24434 Alpha occ. eigenvalues -- -10.19467 -10.19223 -10.18810 -10.18760 -10.18667 Alpha occ. eigenvalues -- -1.08672 -0.99391 -0.93364 -0.84363 -0.74889 Alpha occ. eigenvalues -- -0.74693 -0.64843 -0.62027 -0.58239 -0.53473 Alpha occ. eigenvalues -- -0.53049 -0.49980 -0.46579 -0.44391 -0.43068 Alpha occ. eigenvalues -- -0.42868 -0.42213 -0.39938 -0.38746 -0.37138 Alpha occ. eigenvalues -- -0.34205 -0.31686 -0.29934 -0.26120 -0.25339 Alpha occ. eigenvalues -- -0.20715 Alpha virt. eigenvalues -- -0.02486 0.00053 0.06695 0.07853 0.08721 Alpha virt. eigenvalues -- 0.11006 0.11313 0.16390 0.17838 0.18499 Alpha virt. eigenvalues -- 0.19865 0.24765 0.26112 0.28469 0.30877 Alpha virt. eigenvalues -- 0.32945 0.35225 0.38452 0.38977 0.49786 Alpha virt. eigenvalues -- 0.51422 0.52805 0.54228 0.55159 0.56711 Alpha virt. eigenvalues -- 0.57939 0.59072 0.59569 0.60805 0.62132 Alpha virt. eigenvalues -- 0.63777 0.64056 0.65814 0.67135 0.69316 Alpha virt. eigenvalues -- 0.71670 0.74697 0.76021 0.79449 0.80814 Alpha virt. eigenvalues -- 0.82267 0.83539 0.84884 0.85736 0.87016 Alpha virt. eigenvalues -- 0.88193 0.91657 0.94133 0.94168 0.97773 Alpha virt. eigenvalues -- 0.98656 1.01260 1.01982 1.05626 1.06969 Alpha virt. eigenvalues -- 1.12493 1.16684 1.16789 1.24309 1.24361 Alpha virt. eigenvalues -- 1.29185 1.30713 1.33497 1.34550 1.40992 Alpha virt. eigenvalues -- 1.41223 1.43952 1.45243 1.46985 1.47325 Alpha virt. eigenvalues -- 1.51188 1.56073 1.62681 1.65099 1.70377 Alpha virt. eigenvalues -- 1.70648 1.76903 1.77479 1.79096 1.83777 Alpha virt. eigenvalues -- 1.85992 1.87491 1.88908 1.91104 1.94407 Alpha virt. eigenvalues -- 1.97640 1.97848 2.00778 2.04829 2.07123 Alpha virt. eigenvalues -- 2.09046 2.14242 2.16593 2.20366 2.23932 Alpha virt. eigenvalues -- 2.27434 2.31598 2.31653 2.36582 2.40848 Alpha virt. eigenvalues -- 2.43662 2.47622 2.49866 2.52859 2.61603 Alpha virt. eigenvalues -- 2.61650 2.68159 2.70327 2.72076 2.75175 Alpha virt. eigenvalues -- 2.79625 2.86000 2.90016 2.96399 3.04384 Alpha virt. eigenvalues -- 3.10269 3.20348 3.43527 3.82265 3.87337 Alpha virt. eigenvalues -- 4.08290 4.11576 4.12034 4.24361 4.32105 Alpha virt. eigenvalues -- 4.40480 4.51310 4.73872 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.946530 0.510170 -0.032554 -0.029135 -0.026188 0.491212 2 C 0.510170 4.999058 0.489386 -0.008950 -0.045738 -0.066990 3 C -0.032554 0.489386 5.052501 0.521095 -0.047168 -0.044162 4 C -0.029135 -0.008950 0.521095 4.429543 0.526185 -0.011866 5 C -0.026188 -0.045738 -0.047168 0.526185 5.033251 0.504730 6 C 0.491212 -0.066990 -0.044162 -0.011866 0.504730 4.996906 7 C 0.308766 -0.046871 0.008370 0.000161 0.005319 -0.035277 8 O -0.094062 0.001643 0.000970 -0.000013 -0.000055 0.004073 9 O -0.089566 0.004637 -0.000055 0.000000 0.000368 0.000594 10 H 0.011518 -0.000288 0.000001 0.000001 0.000010 -0.000514 11 H 0.003251 -0.035468 0.349192 -0.044998 0.005599 0.000561 12 H -0.038432 0.352341 -0.040990 0.003386 0.000516 0.005910 13 H -0.032040 0.005802 0.000506 0.003458 -0.043192 0.353544 14 H 0.003213 0.000525 0.005649 -0.044836 0.348378 -0.035003 15 N 0.000463 0.005259 -0.070428 0.299652 -0.070631 0.005363 16 H 0.000000 -0.000112 0.005124 -0.017009 -0.006855 -0.000095 17 H -0.000003 -0.000111 -0.006854 -0.016909 0.005138 -0.000113 7 8 9 10 11 12 1 C 0.308766 -0.094062 -0.089566 0.011518 0.003251 -0.038432 2 C -0.046871 0.001643 0.004637 -0.000288 -0.035468 0.352341 3 C 0.008370 0.000970 -0.000055 0.000001 0.349192 -0.040990 4 C 0.000161 -0.000013 0.000000 0.000001 -0.044998 0.003386 5 C 0.005319 -0.000055 0.000368 0.000010 0.005599 0.000516 6 C -0.035277 0.004073 0.000594 -0.000514 0.000561 0.005910 7 C 4.423443 0.570752 0.270761 -0.009655 -0.000158 -0.009974 8 O 0.570752 8.079140 -0.097215 0.012527 0.000000 0.013100 9 O 0.270761 -0.097215 8.275170 0.218188 0.000000 0.000314 10 H -0.009655 0.012527 0.218188 0.362310 0.000000 -0.000033 11 H -0.000158 0.000000 0.000000 0.000000 0.607968 -0.005214 12 H -0.009974 0.013100 0.000314 -0.000033 -0.005214 0.558740 13 H -0.010822 0.000086 0.008883 -0.000287 0.000016 -0.000179 14 H -0.000129 0.000000 -0.000002 0.000000 -0.000174 0.000017 15 N -0.000001 0.000000 0.000000 0.000000 -0.008406 -0.000105 16 H 0.000000 0.000000 0.000000 0.000000 -0.000120 0.000003 17 H 0.000000 0.000000 0.000000 0.000000 0.006289 -0.000007 13 14 15 16 17 1 C -0.032040 0.003213 0.000463 0.000000 -0.000003 2 C 0.005802 0.000525 0.005259 -0.000112 -0.000111 3 C 0.000506 0.005649 -0.070428 0.005124 -0.006854 4 C 0.003458 -0.044836 0.299652 -0.017009 -0.016909 5 C -0.043192 0.348378 -0.070631 -0.006855 0.005138 6 C 0.353544 -0.035003 0.005363 -0.000095 -0.000113 7 C -0.010822 -0.000129 -0.000001 0.000000 0.000000 8 O 0.000086 0.000000 0.000000 0.000000 0.000000 9 O 0.008883 -0.000002 0.000000 0.000000 0.000000 10 H -0.000287 0.000000 0.000000 0.000000 0.000000 11 H 0.000016 -0.000174 -0.008406 -0.000120 0.006289 12 H -0.000179 0.000017 -0.000105 0.000003 -0.000007 13 H 0.563449 -0.005578 -0.000108 -0.000009 0.000003 14 H -0.005578 0.610151 -0.008473 0.006268 -0.000115 15 N -0.000108 -0.008473 7.036868 0.319026 0.318902 16 H -0.000009 0.006268 0.319026 0.384157 -0.028363 17 H 0.000003 -0.000115 0.318902 -0.028363 0.383781 Mulliken atomic charges: 1 1 C 0.066858 2 C -0.164292 3 C -0.190583 4 C 0.390236 5 C -0.189668 6 C -0.168873 7 C 0.525315 8 O -0.490946 9 O -0.592077 10 H 0.406222 11 H 0.121660 12 H 0.160607 13 H 0.156467 14 H 0.120108 15 N -0.827382 16 H 0.337986 17 H 0.338362 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.066858 2 C -0.003685 3 C -0.068924 4 C 0.390236 5 C -0.069559 6 C -0.012407 7 C 0.525315 8 O -0.490946 9 O -0.185855 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 N -0.151034 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.496667 2 C 0.190948 3 C -0.241670 4 C 0.729359 5 C -0.248579 6 C 0.203977 7 C 1.411447 8 O -0.834527 9 O -0.748734 10 H 0.296752 11 H 0.010266 12 H 0.063994 13 H 0.055575 14 H 0.009145 15 N -0.850872 16 H 0.224980 17 H 0.224607 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.496667 2 C 0.254942 3 C -0.231404 4 C 0.729359 5 C -0.239434 6 C 0.259552 7 C 1.411447 8 O -0.834527 9 O -0.451982 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 N -0.401285 16 H 0.000000 17 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1627.2937 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.1864 Y= -1.3706 Z= -0.1387 Tot= 4.4072 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.4216 YY= -54.5190 ZZ= -60.0528 XY= 5.6932 XZ= 0.0020 YZ= -0.0041 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.2428 YY= -2.8545 ZZ= -8.3884 XY= 5.6932 XZ= 0.0020 YZ= -0.0041 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 37.3737 YYY= -1.8801 ZZZ= -0.1614 XYY= 16.3093 XXY= -23.8744 XXZ= -0.5246 XZZ= -11.2911 YZZ= 0.1151 YYZ= -0.2018 XYZ= 0.0138 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1101.1128 YYYY= -379.7991 ZZZZ= -56.8030 XXXY= 92.6147 XXXZ= 0.2634 YYYX= 6.1608 YYYZ= -0.0222 ZZZX= 0.0946 ZZZY= -0.0191 XXYY= -306.4206 XXZZ= -284.9726 YYZZ= -81.6041 XXYZ= -0.0386 YYXZ= 0.0342 ZZXY= 0.0920 N-N= 4.867111959627D+02 E-N=-2.084034390512D+03 KE= 4.717818178405D+02 Exact polarizability: 139.770 -1.531 88.130 -0.013 0.003 30.220 Approx polarizability: 221.299 -8.727 154.089 -0.030 -0.001 46.081 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018809 -0.000022986 0.000085248 2 6 0.000010797 0.000004845 0.000111107 3 6 0.000031257 0.000037331 0.000393815 4 6 -0.000130247 -0.000007519 -0.000438888 5 6 0.000040370 -0.000011188 0.000396424 6 6 0.000036700 -0.000002047 0.000119180 7 6 -0.000000234 0.000029852 -0.000604112 8 8 0.000007446 -0.000017874 0.000724475 9 8 -0.000046431 -0.000008492 0.000735952 10 1 0.000035072 -0.000002327 -0.000641379 11 1 -0.000004000 -0.000009884 -0.000229654 12 1 -0.000001262 -0.000002327 -0.000205140 13 1 -0.000009404 0.000000642 -0.000207084 14 1 -0.000010737 0.000010060 -0.000229044 15 7 0.000048733 0.000002355 0.001280036 16 1 0.000009563 -0.000004364 -0.000645346 17 1 0.000001185 0.000003922 -0.000645589 ------------------------------------------------------------------- Cartesian Forces: Max 0.001280036 RMS 0.000315439 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. 164 basis functions, 308 primitive gaussians, 164 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 486.7111959627 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 164 RedAO= T NBF= 164 NBsUse= 164 1.00D-06 NBFU= 164 The nuclear repulsion energy is now 486.7111959627 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) = -476.178117997 A.U. after 8 cycles Convg = 0.6547D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 164 NBasis= 164 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 164 NOA= 36 NOB= 36 NVA= 128 NVB= 128 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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. 2 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 7.72D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 86.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18022 -19.11921 -14.35876 -10.30431 -10.24434 Alpha occ. eigenvalues -- -10.19467 -10.19223 -10.18810 -10.18760 -10.18667 Alpha occ. eigenvalues -- -1.08672 -0.99391 -0.93364 -0.84363 -0.74889 Alpha occ. eigenvalues -- -0.74693 -0.64843 -0.62027 -0.58239 -0.53473 Alpha occ. eigenvalues -- -0.53049 -0.49980 -0.46579 -0.44391 -0.43068 Alpha occ. eigenvalues -- -0.42868 -0.42213 -0.39938 -0.38746 -0.37138 Alpha occ. eigenvalues -- -0.34205 -0.31686 -0.29934 -0.26120 -0.25339 Alpha occ. eigenvalues -- -0.20715 Alpha virt. eigenvalues -- -0.02486 0.00053 0.06696 0.07853 0.08722 Alpha virt. eigenvalues -- 0.11007 0.11313 0.16391 0.17838 0.18499 Alpha virt. eigenvalues -- 0.19865 0.24765 0.26112 0.28469 0.30877 Alpha virt. eigenvalues -- 0.32945 0.35225 0.38452 0.38977 0.49786 Alpha virt. eigenvalues -- 0.51422 0.52805 0.54228 0.55159 0.56711 Alpha virt. eigenvalues -- 0.57939 0.59072 0.59569 0.60805 0.62132 Alpha virt. eigenvalues -- 0.63777 0.64056 0.65814 0.67134 0.69316 Alpha virt. eigenvalues -- 0.71670 0.74697 0.76021 0.79449 0.80814 Alpha virt. eigenvalues -- 0.82267 0.83539 0.84884 0.85736 0.87017 Alpha virt. eigenvalues -- 0.88194 0.91657 0.94135 0.94166 0.97774 Alpha virt. eigenvalues -- 0.98656 1.01259 1.01982 1.05626 1.06969 Alpha virt. eigenvalues -- 1.12493 1.16683 1.16789 1.24309 1.24362 Alpha virt. eigenvalues -- 1.29185 1.30713 1.33497 1.34550 1.40992 Alpha virt. eigenvalues -- 1.41223 1.43952 1.45243 1.46984 1.47325 Alpha virt. eigenvalues -- 1.51188 1.56073 1.62672 1.65108 1.70378 Alpha virt. eigenvalues -- 1.70648 1.76903 1.77479 1.79097 1.83777 Alpha virt. eigenvalues -- 1.85992 1.87491 1.88908 1.91104 1.94407 Alpha virt. eigenvalues -- 1.97640 1.97848 2.00778 2.04829 2.07123 Alpha virt. eigenvalues -- 2.09046 2.14242 2.16593 2.20366 2.23932 Alpha virt. eigenvalues -- 2.27434 2.31598 2.31653 2.36582 2.40848 Alpha virt. eigenvalues -- 2.43662 2.47622 2.49866 2.52859 2.61603 Alpha virt. eigenvalues -- 2.61650 2.68160 2.70327 2.72076 2.75175 Alpha virt. eigenvalues -- 2.79625 2.86000 2.90016 2.96399 3.04384 Alpha virt. eigenvalues -- 3.10270 3.20348 3.43527 3.82265 3.87337 Alpha virt. eigenvalues -- 4.08290 4.11576 4.12034 4.24361 4.32105 Alpha virt. eigenvalues -- 4.40480 4.51310 4.73872 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.946526 0.510172 -0.032555 -0.029135 -0.026189 0.491215 2 C 0.510172 4.999056 0.489387 -0.008951 -0.045738 -0.066990 3 C -0.032555 0.489387 5.052491 0.521100 -0.047164 -0.044162 4 C -0.029135 -0.008951 0.521100 4.429533 0.526191 -0.011867 5 C -0.026189 -0.045738 -0.047164 0.526191 5.033241 0.504731 6 C 0.491215 -0.066990 -0.044162 -0.011867 0.504731 4.996905 7 C 0.308766 -0.046871 0.008370 0.000161 0.005319 -0.035277 8 O -0.094062 0.001643 0.000970 -0.000013 -0.000055 0.004073 9 O -0.089567 0.004637 -0.000055 0.000000 0.000368 0.000594 10 H 0.011518 -0.000288 0.000001 0.000001 0.000010 -0.000514 11 H 0.003251 -0.035467 0.349193 -0.045000 0.005599 0.000561 12 H -0.038431 0.352340 -0.040989 0.003386 0.000516 0.005910 13 H -0.032040 0.005802 0.000506 0.003458 -0.043192 0.353543 14 H 0.003213 0.000525 0.005649 -0.044838 0.348378 -0.035004 15 N 0.000462 0.005260 -0.070427 0.299637 -0.070629 0.005363 16 H 0.000000 -0.000112 0.005123 -0.017012 -0.006852 -0.000095 17 H -0.000003 -0.000111 -0.006851 -0.016911 0.005137 -0.000113 7 8 9 10 11 12 1 C 0.308766 -0.094062 -0.089567 0.011518 0.003251 -0.038431 2 C -0.046871 0.001643 0.004637 -0.000288 -0.035467 0.352340 3 C 0.008370 0.000970 -0.000055 0.000001 0.349193 -0.040989 4 C 0.000161 -0.000013 0.000000 0.000001 -0.045000 0.003386 5 C 0.005319 -0.000055 0.000368 0.000010 0.005599 0.000516 6 C -0.035277 0.004073 0.000594 -0.000514 0.000561 0.005910 7 C 4.423436 0.570753 0.270761 -0.009655 -0.000158 -0.009974 8 O 0.570753 8.079135 -0.097214 0.012526 0.000000 0.013100 9 O 0.270761 -0.097214 8.275171 0.218189 0.000000 0.000314 10 H -0.009655 0.012526 0.218189 0.362308 0.000000 -0.000033 11 H -0.000158 0.000000 0.000000 0.000000 0.607971 -0.005214 12 H -0.009974 0.013100 0.000314 -0.000033 -0.005214 0.558736 13 H -0.010822 0.000086 0.008883 -0.000287 0.000016 -0.000179 14 H -0.000129 0.000000 -0.000002 0.000000 -0.000174 0.000017 15 N -0.000001 0.000000 0.000000 0.000000 -0.008405 -0.000105 16 H 0.000000 0.000000 0.000000 0.000000 -0.000120 0.000003 17 H 0.000000 0.000000 0.000000 0.000000 0.006289 -0.000007 13 14 15 16 17 1 C -0.032040 0.003213 0.000462 0.000000 -0.000003 2 C 0.005802 0.000525 0.005260 -0.000112 -0.000111 3 C 0.000506 0.005649 -0.070427 0.005123 -0.006851 4 C 0.003458 -0.044838 0.299637 -0.017012 -0.016911 5 C -0.043192 0.348378 -0.070629 -0.006852 0.005137 6 C 0.353543 -0.035004 0.005363 -0.000095 -0.000113 7 C -0.010822 -0.000129 -0.000001 0.000000 0.000000 8 O 0.000086 0.000000 0.000000 0.000000 0.000000 9 O 0.008883 -0.000002 0.000000 0.000000 0.000000 10 H -0.000287 0.000000 0.000000 0.000000 0.000000 11 H 0.000016 -0.000174 -0.008405 -0.000120 0.006289 12 H -0.000179 0.000017 -0.000105 0.000003 -0.000007 13 H 0.563448 -0.005578 -0.000108 -0.000009 0.000003 14 H -0.005578 0.610158 -0.008473 0.006268 -0.000115 15 N -0.000108 -0.008473 7.036943 0.319028 0.318905 16 H -0.000009 0.006268 0.319028 0.384124 -0.028357 17 H 0.000003 -0.000115 0.318905 -0.028357 0.383746 Mulliken atomic charges: 1 1 C 0.066858 2 C -0.164292 3 C -0.190587 4 C 0.390259 5 C -0.189671 6 C -0.168874 7 C 0.525319 8 O -0.490943 9 O -0.592079 10 H 0.406224 11 H 0.121658 12 H 0.160610 13 H 0.156467 14 H 0.120103 15 N -0.827452 16 H 0.338011 17 H 0.338388 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.066858 2 C -0.003682 3 C -0.068929 4 C 0.390259 5 C -0.069568 6 C -0.012407 7 C 0.525319 8 O -0.490943 9 O -0.185855 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 N -0.151052 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.496654 2 C 0.190941 3 C -0.241663 4 C 0.729362 5 C -0.248573 6 C 0.203969 7 C 1.411437 8 O -0.834518 9 O -0.748734 10 H 0.296754 11 H 0.010265 12 H 0.063996 13 H 0.055575 14 H 0.009142 15 N -0.850934 16 H 0.225004 17 H 0.224632 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.496654 2 C 0.254937 3 C -0.231399 4 C 0.729362 5 C -0.239431 6 C 0.259544 7 C 1.411437 8 O -0.834518 9 O -0.451980 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 N -0.401298 16 H 0.000000 17 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1627.2936 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.1862 Y= -1.3706 Z= 0.1516 Tot= 4.4075 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.4216 YY= -54.5189 ZZ= -60.0529 XY= 5.6932 XZ= 0.0552 YZ= 0.0023 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.2429 YY= -2.8544 ZZ= -8.3884 XY= 5.6932 XZ= 0.0552 YZ= 0.0023 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 37.3732 YYY= -1.8799 ZZZ= 0.1839 XYY= 16.3095 XXY= -23.8742 XXZ= 0.7603 XZZ= -11.2916 YZZ= 0.1152 YYZ= 0.2060 XYZ= -0.0047 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1101.1064 YYYY= -379.7990 ZZZZ= -56.8031 XXXY= 92.6149 XXXZ= 0.9014 YYYX= 6.1609 YYYZ= -0.0041 ZZZX= 0.1874 ZZZY= -0.0123 XXYY= -306.4187 XXZZ= -284.9732 YYZZ= -81.6041 XXYZ= -0.0055 YYXZ= 0.0783 ZZXY= 0.0920 N-N= 4.867111959627D+02 E-N=-2.084034423875D+03 KE= 4.717818127273D+02 Exact polarizability: 139.768 -1.531 88.130 -0.019 0.007 30.220 Approx polarizability: 221.295 -8.727 154.089 -0.051 0.022 46.081 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017850 -0.000023048 -0.000077244 2 6 0.000010151 0.000004736 -0.000112301 3 6 0.000031429 0.000036786 -0.000395766 4 6 -0.000132800 -0.000007521 0.000480756 5 6 0.000040589 -0.000010496 -0.000398360 6 6 0.000035989 -0.000001820 -0.000120531 7 6 -0.000001668 0.000030423 0.000571892 8 8 0.000008205 -0.000018533 -0.000711977 9 8 -0.000046291 -0.000008278 -0.000725967 10 1 0.000035131 -0.000002448 0.000641278 11 1 -0.000003936 -0.000009926 0.000230341 12 1 -0.000001214 -0.000002413 0.000205652 13 1 -0.000009391 0.000000653 0.000207846 14 1 -0.000010616 0.000009982 0.000229741 15 7 0.000052961 0.000002446 -0.001394031 16 1 0.000008850 -0.000003581 0.000684260 17 1 0.000000460 0.000003038 0.000684409 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394031 RMS 0.000327056 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= 3 J= 1 Difference= 9.7803081987D-04 Isotropic polarizability= 86.05 Bohr**3. 1 2 3 1 0.139794D+03 2 -0.153078D+01 0.881322D+02 3 -0.162428D-01 0.503216D-02 0.302199D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 6.3992023423D-04 Max difference between off-diagonal polar derivs: MXY= 3 1 M= 21 D= 3.9090326357D-03 Max difference in off-diagonal hyperpolarizabilities= 8.5580376529D-02 YYX Final packed hyperpolarizability: K= 1 block: 1 1 -0.107588D+04 K= 2 block: 1 2 1 0.129375D+02 2 0.126875D+03 -0.630297D+01 K= 3 block: 1 2 3 1 0.462209D+00 2 0.192877D-02 0.274473D-01 3 0.159987D+01 -0.101261D+01 0.322638D-03 Full mass-weighted force constant matrix: Low frequencies --- -392.9259 -5.2578 -0.0004 0.0004 0.0007 9.0076 Low frequencies --- 16.6767 80.7066 107.2360 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 24.7435722 7.0761650 67.5917022 Diagonal vibrational hyperpolarizability: 248.9807443 -9.1480000 0.9461571 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 -- -392.9258 80.7032 107.2358 Red. masses -- 1.2433 6.8268 5.2376 Frc consts -- 0.1131 0.0262 0.0355 IR Inten -- 270.4528 0.9233 1.7092 Raman Activ -- 0.3966 1.3688 1.0687 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.21 2 6 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 0.00 0.23 3 6 0.00 0.00 0.01 0.00 0.00 -0.19 0.00 0.00 0.14 4 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 5 6 0.00 0.00 0.01 0.00 0.00 0.21 0.00 0.00 0.12 6 6 0.00 0.00 0.00 0.00 0.00 0.19 0.00 0.00 0.22 7 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.03 8 8 0.00 0.00 0.00 0.00 0.00 0.36 0.00 0.00 -0.20 9 8 0.00 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 -0.13 10 1 0.00 0.00 0.00 0.00 0.00 -0.29 0.00 0.00 -0.34 11 1 0.00 0.00 0.00 0.00 0.00 -0.36 0.00 0.00 0.11 12 1 0.00 0.00 0.00 0.00 0.00 -0.27 0.00 0.00 0.26 13 1 0.00 0.00 0.00 0.00 0.00 0.33 0.00 0.00 0.24 14 1 0.00 0.00 0.00 0.00 0.00 0.37 0.00 0.00 0.08 15 7 0.00 0.00 -0.13 0.00 0.00 -0.02 0.00 0.00 -0.33 16 1 0.00 0.00 0.70 0.00 0.00 0.11 0.00 0.00 -0.45 17 1 0.00 0.00 0.70 0.00 0.00 -0.17 0.00 0.00 -0.44 4 5 6 A A A Frequencies -- 190.7174 279.0821 352.8982 Red. masses -- 5.7763 4.8356 8.0007 Frc consts -- 0.1238 0.2219 0.5871 IR Inten -- 1.8302 0.1247 2.5426 Raman Activ -- 0.2570 0.2583 4.8798 Depolar (P) -- 0.7308 0.7500 0.3336 Depolar (U) -- 0.8444 0.8571 0.5004 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.22 0.00 0.00 0.00 0.34 0.07 -0.01 0.00 2 6 -0.08 -0.17 0.00 0.00 0.00 0.10 -0.09 0.05 0.00 3 6 -0.10 -0.04 0.00 0.00 0.00 -0.24 -0.15 0.03 0.00 4 6 0.01 0.02 0.00 0.00 0.00 -0.16 -0.27 -0.03 0.00 5 6 0.10 -0.04 0.00 0.00 0.00 -0.24 -0.15 -0.10 0.00 6 6 0.08 -0.17 0.00 0.00 0.00 0.10 -0.11 -0.09 0.00 7 6 0.01 -0.03 0.00 0.00 0.00 0.12 0.22 0.03 0.00 8 8 0.25 0.13 0.00 0.00 0.00 -0.09 0.31 0.08 0.00 9 8 -0.27 0.13 0.00 0.00 0.00 -0.06 0.36 -0.03 0.00 10 1 -0.23 0.36 0.00 0.00 0.00 -0.38 0.32 -0.21 0.00 11 1 -0.18 0.01 0.00 0.00 0.00 -0.39 -0.05 -0.03 0.00 12 1 -0.17 -0.22 0.00 0.00 0.00 0.09 -0.21 -0.02 0.00 13 1 0.16 -0.22 0.00 0.00 0.00 0.11 -0.22 -0.02 0.00 14 1 0.19 0.00 0.00 0.00 0.00 -0.39 -0.07 -0.05 0.00 15 7 0.01 0.22 0.00 0.00 0.00 0.18 -0.30 0.06 0.00 16 1 0.16 0.31 0.00 0.00 0.00 0.32 -0.23 0.10 0.00 17 1 -0.13 0.31 0.00 0.00 0.00 0.32 -0.38 0.10 0.00 7 8 9 A A A Frequencies -- 379.2936 408.0248 422.4857 Red. masses -- 3.0837 1.0243 3.0899 Frc consts -- 0.2614 0.1005 0.3249 IR Inten -- 0.5060 0.0472 0.4519 Raman Activ -- 0.2125 1.3857 0.0381 Depolar (P) -- 0.2752 0.7500 0.7500 Depolar (U) -- 0.4316 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.01 2 6 -0.07 0.01 0.00 0.00 0.00 0.03 0.00 0.00 0.21 3 6 -0.04 0.17 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 4 6 -0.02 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.01 5 6 0.02 0.15 0.00 0.00 0.00 0.01 0.00 0.00 0.22 6 6 0.05 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.22 7 6 0.03 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 9 8 -0.08 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.02 10 1 -0.06 0.07 0.00 0.00 0.00 -0.01 0.00 0.00 -0.08 11 1 -0.12 0.21 0.00 0.00 0.00 0.06 0.00 0.00 -0.43 12 1 -0.17 -0.05 0.00 0.00 0.00 0.09 0.00 0.00 0.43 13 1 0.12 -0.05 0.00 0.00 0.00 -0.09 0.00 0.00 -0.48 14 1 0.13 0.21 0.00 0.00 0.00 -0.06 0.00 0.00 0.41 15 7 -0.03 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.40 -0.44 0.00 0.00 0.00 0.70 0.00 0.00 -0.15 17 1 0.32 -0.45 0.00 0.00 0.00 -0.70 0.00 0.00 0.14 10 11 12 A A A Frequencies -- 507.1506 508.1629 601.2587 Red. masses -- 2.4771 5.6758 5.3699 Frc consts -- 0.3754 0.8635 1.1438 IR Inten -- 29.8773 10.3685 53.5396 Raman Activ -- 0.5028 0.9797 0.6641 Depolar (P) -- 0.7500 0.5647 0.5990 Depolar (U) -- 0.8571 0.7218 0.7493 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.16 0.06 0.17 0.00 -0.20 0.03 0.00 2 6 0.00 0.00 -0.14 0.10 0.23 0.00 -0.11 -0.06 0.00 3 6 0.00 0.00 0.03 0.09 0.00 0.00 -0.08 -0.12 0.00 4 6 0.00 0.00 0.24 -0.04 -0.09 0.00 0.14 -0.02 0.00 5 6 0.00 0.00 0.02 -0.08 -0.05 0.00 -0.10 0.12 0.00 6 6 0.00 0.00 -0.12 -0.06 0.18 0.00 -0.12 0.14 0.00 7 6 0.00 0.00 0.10 0.07 -0.21 0.00 -0.14 -0.02 0.00 8 8 0.00 0.00 -0.02 0.22 -0.15 0.00 0.21 0.18 0.00 9 8 0.00 0.00 0.01 -0.26 -0.12 0.00 0.06 -0.20 0.00 10 1 0.00 0.00 -0.42 -0.18 0.29 0.00 -0.02 -0.64 0.01 11 1 0.00 0.00 -0.31 0.27 -0.11 0.00 -0.21 -0.04 0.00 12 1 0.00 0.00 -0.49 0.21 0.29 0.00 0.02 0.01 0.00 13 1 0.00 0.00 -0.46 -0.24 0.29 0.00 -0.04 0.10 0.00 14 1 0.00 0.00 -0.33 -0.21 -0.11 0.00 -0.29 0.02 0.00 15 7 0.00 0.00 -0.07 -0.05 0.05 0.00 0.22 0.00 0.00 16 1 0.00 0.00 -0.13 0.11 0.15 0.00 0.24 0.01 0.00 17 1 0.00 0.00 -0.13 -0.22 0.16 0.00 0.20 0.01 0.00 13 14 15 A A A Frequencies -- 601.7744 652.5369 713.6133 Red. masses -- 1.2234 6.9265 3.0917 Frc consts -- 0.2610 1.7377 0.9276 IR Inten -- 55.7408 1.3688 36.2435 Raman Activ -- 9.5080 6.2137 0.1399 Depolar (P) -- 0.7500 0.7497 0.7500 Depolar (U) -- 0.8571 0.8569 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.07 0.00 -0.11 0.00 0.00 0.00 0.15 2 6 0.00 0.00 0.02 0.29 -0.22 0.00 0.00 0.00 -0.15 3 6 0.00 0.00 -0.02 0.29 0.19 0.00 0.00 0.00 0.10 4 6 0.00 0.00 0.07 0.00 0.11 0.00 0.00 0.00 -0.20 5 6 0.00 0.00 -0.02 -0.29 0.20 0.00 0.00 0.00 0.10 6 6 0.00 0.00 0.01 -0.30 -0.20 0.00 0.00 0.00 -0.16 7 6 0.00 0.00 -0.07 0.01 -0.01 0.00 0.00 0.00 0.21 8 8 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 -0.07 9 8 0.00 0.00 -0.05 -0.01 -0.04 0.00 0.00 0.00 -0.08 10 1 0.00 0.00 0.94 -0.01 -0.02 0.00 0.00 0.00 0.48 11 1 0.00 0.00 -0.20 0.19 0.25 0.00 0.00 0.00 0.52 12 1 0.00 0.00 -0.09 0.21 -0.26 0.00 0.00 0.00 -0.08 13 1 0.00 0.00 -0.11 -0.22 -0.25 0.00 0.00 0.00 -0.06 14 1 0.00 0.00 -0.18 -0.18 0.25 0.00 0.00 0.00 0.55 15 7 0.00 0.00 -0.01 0.00 0.08 0.00 0.00 0.00 0.02 16 1 0.00 0.00 -0.01 0.08 0.13 0.00 0.00 0.00 0.05 17 1 0.00 0.00 -0.02 -0.07 0.13 0.00 0.00 0.00 0.04 16 17 18 A A A Frequencies -- 740.9001 776.1382 822.9421 Red. masses -- 4.2051 5.3458 1.2644 Frc consts -- 1.3600 1.8973 0.5045 IR Inten -- 9.7004 54.0223 0.2735 Raman Activ -- 4.6655 0.0846 6.9583 Depolar (P) -- 0.1414 0.7497 0.7500 Depolar (U) -- 0.2477 0.8569 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 0.01 2 6 0.14 0.02 0.00 0.00 0.00 0.05 0.00 0.00 0.05 3 6 0.13 0.07 0.00 0.00 0.00 -0.12 0.00 0.00 0.08 4 6 -0.08 0.00 0.00 0.00 0.00 0.25 0.00 0.00 0.02 5 6 0.13 -0.08 0.00 0.00 0.00 -0.12 0.00 0.00 -0.10 6 6 0.14 -0.02 0.00 0.00 0.00 0.03 0.00 0.00 -0.06 7 6 -0.20 0.05 0.00 0.00 0.00 0.44 0.00 0.00 -0.01 8 8 0.00 0.21 0.00 0.00 0.00 -0.13 0.00 0.00 0.00 9 8 -0.06 -0.20 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 10 1 -0.15 -0.67 0.00 0.00 0.00 0.32 0.00 0.00 -0.01 11 1 0.26 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.56 12 1 0.18 0.05 0.00 0.00 0.00 0.50 0.00 0.00 -0.28 13 1 0.17 -0.04 0.00 0.00 0.00 0.50 0.00 0.00 0.35 14 1 0.26 -0.01 0.00 0.00 0.00 0.02 0.00 0.00 0.67 15 7 -0.18 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 16 1 -0.19 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 0.07 17 1 -0.19 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 -0.08 19 20 21 A A A Frequencies -- 845.5020 854.5198 962.8658 Red. masses -- 1.8829 5.4443 1.3113 Frc consts -- 0.7931 2.3422 0.7163 IR Inten -- 23.9482 4.4593 0.0064 Raman Activ -- 0.2917 38.2986 0.8439 Depolar (P) -- 0.7492 0.1068 0.7500 Depolar (U) -- 0.8566 0.1930 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.11 0.09 0.00 0.00 0.00 0.00 -0.02 2 6 0.00 0.00 -0.05 -0.12 0.28 0.00 0.00 0.00 -0.05 3 6 0.00 0.00 -0.13 -0.02 0.25 0.00 0.00 0.00 0.03 4 6 0.00 0.00 0.15 0.03 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.10 -0.02 -0.25 0.00 0.00 0.00 -0.08 6 6 0.00 0.00 -0.04 -0.13 -0.28 0.00 0.00 0.00 0.13 7 6 0.00 0.00 -0.11 -0.03 0.03 0.00 0.00 0.00 0.02 8 8 0.00 0.00 0.03 -0.02 0.06 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.02 -0.03 -0.06 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.04 -0.05 -0.18 0.00 0.00 0.00 0.01 11 1 0.00 0.00 0.72 0.08 0.21 0.00 0.00 0.00 -0.12 12 1 0.00 0.00 0.28 -0.38 0.14 0.00 0.00 0.00 0.26 13 1 0.00 0.00 0.22 -0.38 -0.14 0.00 0.00 0.00 -0.83 14 1 0.00 0.00 0.51 0.08 -0.21 0.00 0.00 0.00 0.45 15 7 0.00 0.00 -0.03 0.24 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 -0.06 0.27 0.01 0.00 0.00 0.00 0.00 17 1 0.00 0.00 -0.04 0.27 -0.02 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 981.6817 1026.6195 1043.1658 Red. masses -- 1.3094 2.9883 1.4541 Frc consts -- 0.7435 1.8556 0.9323 IR Inten -- 0.3795 1.4451 2.7239 Raman Activ -- 1.9025 0.2059 0.5576 Depolar (P) -- 0.7500 0.4287 0.7165 Depolar (U) -- 0.8571 0.6002 0.8348 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 -0.06 -0.01 0.00 0.00 -0.04 0.00 2 6 0.00 0.00 0.13 0.02 -0.19 0.00 -0.04 0.04 0.00 3 6 0.00 0.00 -0.07 0.04 0.23 0.00 0.01 0.06 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.07 0.00 5 6 0.00 0.00 -0.02 0.02 -0.20 0.00 -0.01 0.09 0.00 6 6 0.00 0.00 0.03 0.03 0.20 0.00 0.04 0.01 0.00 7 6 0.00 0.00 0.03 -0.02 -0.03 0.00 -0.01 -0.01 0.00 8 8 0.00 0.00 -0.01 0.02 -0.02 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.02 0.03 0.00 0.01 0.02 0.00 10 1 0.00 0.00 0.00 0.02 0.01 0.00 0.00 -0.03 0.00 11 1 0.00 0.00 0.42 -0.26 0.41 0.00 0.05 0.05 0.00 12 1 0.00 0.00 -0.85 -0.26 -0.35 0.00 -0.19 -0.04 0.00 13 1 0.00 0.00 -0.25 -0.18 0.33 0.00 0.22 -0.10 0.00 14 1 0.00 0.00 0.13 -0.31 -0.39 0.00 0.02 0.11 0.00 15 7 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.12 0.00 16 1 0.00 0.00 0.00 0.10 0.04 0.00 0.60 0.24 0.00 17 1 0.00 0.00 0.00 -0.06 0.03 0.00 -0.60 0.26 0.00 25 26 27 A A A Frequencies -- 1116.7242 1158.2527 1197.7500 Red. masses -- 4.2654 1.2392 1.3044 Frc consts -- 3.1340 0.9795 1.1025 IR Inten -- 154.3939 10.3202 316.2697 Raman Activ -- 3.0344 2.7101 49.8294 Depolar (P) -- 0.7190 0.4296 0.2009 Depolar (U) -- 0.8365 0.6010 0.3346 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.04 0.00 0.05 -0.04 0.00 -0.10 0.00 0.00 2 6 0.02 -0.10 0.00 -0.05 0.02 0.00 0.01 0.03 0.00 3 6 -0.11 -0.05 0.00 0.05 0.00 0.00 -0.01 0.04 0.00 4 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 0.00 5 6 -0.05 0.05 0.00 -0.07 0.03 0.00 -0.03 -0.03 0.00 6 6 0.02 0.04 0.00 0.05 0.03 0.00 0.03 -0.03 0.00 7 6 0.19 0.19 0.00 0.01 0.01 0.00 0.05 0.03 0.00 8 8 -0.09 0.10 0.00 -0.01 0.01 0.00 -0.01 0.02 0.00 9 8 -0.10 -0.24 0.00 -0.01 -0.01 0.00 0.01 -0.07 0.00 10 1 0.00 0.36 0.00 -0.01 -0.04 0.00 0.10 0.45 0.00 11 1 -0.45 0.14 0.00 0.46 -0.24 0.00 -0.19 0.15 0.00 12 1 -0.26 -0.27 0.00 -0.50 -0.24 0.00 0.34 0.22 0.00 13 1 -0.33 0.26 0.00 0.29 -0.11 0.00 0.51 -0.32 0.00 14 1 -0.08 0.04 0.00 -0.46 -0.18 0.00 -0.36 -0.22 0.00 15 7 0.01 -0.04 0.00 0.00 0.04 0.00 -0.01 0.00 0.00 16 1 0.17 0.05 0.00 -0.16 -0.05 0.00 -0.02 -0.01 0.00 17 1 -0.15 0.07 0.00 0.16 -0.06 0.00 -0.01 0.00 0.00 28 29 30 A A A Frequencies -- 1234.4808 1348.1512 1359.5507 Red. masses -- 1.4793 1.4177 2.9043 Frc consts -- 1.3282 1.5181 3.1628 IR Inten -- 83.3385 5.3731 92.7126 Raman Activ -- 29.8979 1.2735 3.8961 Depolar (P) -- 0.4142 0.6308 0.1230 Depolar (U) -- 0.5857 0.7736 0.2191 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.02 0.00 0.00 0.16 0.00 -0.03 -0.04 0.00 2 6 0.05 0.03 0.00 0.03 0.00 0.00 -0.04 0.09 0.00 3 6 -0.06 -0.01 0.00 0.05 -0.05 0.00 0.08 -0.03 0.00 4 6 0.00 0.00 0.00 0.02 -0.03 0.00 0.30 -0.02 0.00 5 6 -0.06 0.02 0.00 -0.03 -0.04 0.00 0.12 0.06 0.00 6 6 0.04 -0.01 0.00 -0.03 -0.01 0.00 -0.07 -0.07 0.00 7 6 -0.03 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 8 8 0.00 -0.03 0.00 0.02 -0.02 0.00 0.00 0.01 0.00 9 8 -0.02 0.07 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 10 1 -0.14 -0.61 0.00 -0.02 -0.09 0.00 0.02 0.05 0.00 11 1 -0.43 0.20 0.00 -0.41 0.22 0.00 -0.28 0.20 0.00 12 1 0.26 0.14 0.00 -0.48 -0.28 0.00 -0.31 -0.04 0.00 13 1 0.14 -0.07 0.00 0.44 -0.30 0.00 -0.43 0.14 0.00 14 1 -0.45 -0.19 0.00 0.33 0.16 0.00 -0.36 -0.22 0.00 15 7 0.00 0.00 0.00 -0.01 0.02 0.00 -0.17 0.01 0.00 16 1 -0.02 -0.01 0.00 -0.09 -0.03 0.00 -0.35 -0.09 0.00 17 1 -0.01 0.00 0.00 0.04 -0.02 0.00 -0.32 0.08 0.00 31 32 33 A A A Frequencies -- 1377.7079 1396.6188 1489.8704 Red. masses -- 4.9772 2.9832 3.2449 Frc consts -- 5.5660 3.4284 4.2438 IR Inten -- 6.7928 202.8337 14.8895 Raman Activ -- 1.2822 26.6672 2.6776 Depolar (P) -- 0.7157 0.3433 0.4123 Depolar (U) -- 0.8343 0.5112 0.5839 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.26 0.00 -0.14 -0.04 0.00 0.02 0.14 0.00 2 6 -0.20 -0.13 0.00 -0.01 -0.01 0.00 0.18 -0.04 0.00 3 6 0.14 -0.11 0.00 -0.02 0.06 0.00 -0.22 0.01 0.00 4 6 0.05 0.34 0.00 0.04 -0.06 0.00 -0.01 0.12 0.00 5 6 -0.10 -0.11 0.00 0.07 -0.01 0.00 0.22 0.01 0.00 6 6 0.15 -0.14 0.00 -0.08 0.04 0.00 -0.17 -0.05 0.00 7 6 0.05 0.05 0.00 0.25 0.21 0.00 -0.05 -0.02 0.00 8 8 0.03 -0.05 0.00 0.00 -0.10 0.00 0.02 -0.01 0.00 9 8 -0.04 0.01 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 10 1 -0.09 -0.31 0.00 -0.21 -0.80 0.00 0.01 0.03 0.00 11 1 0.25 -0.17 0.00 0.23 -0.08 0.00 0.34 -0.35 0.00 12 1 0.17 0.08 0.00 0.07 0.04 0.00 -0.17 -0.27 0.00 13 1 -0.21 0.07 0.00 0.20 -0.12 0.00 0.14 -0.26 0.00 14 1 -0.23 -0.19 0.00 0.16 0.03 0.00 -0.42 -0.36 0.00 15 7 -0.03 -0.08 0.00 -0.02 0.01 0.00 0.00 -0.06 0.00 16 1 0.29 0.12 0.00 -0.06 -0.02 0.00 0.18 0.05 0.00 17 1 -0.39 0.16 0.00 0.03 -0.02 0.00 -0.16 0.05 0.00 34 35 36 A A A Frequencies -- 1571.3387 1619.5677 1667.5299 Red. masses -- 2.7293 6.5401 2.2825 Frc consts -- 3.9705 10.1072 3.7395 IR Inten -- 24.8558 11.5686 47.9280 Raman Activ -- 17.7993 3.7385 63.6601 Depolar (P) -- 0.4893 0.3459 0.4949 Depolar (U) -- 0.6571 0.5140 0.6622 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.00 0.00 -0.03 -0.34 0.00 -0.10 0.00 0.00 2 6 -0.10 -0.09 0.00 0.14 0.21 0.00 0.16 0.04 0.00 3 6 -0.08 0.09 0.00 0.05 -0.21 0.00 -0.15 0.03 0.00 4 6 0.21 0.01 0.00 0.00 0.39 0.00 0.07 0.00 0.00 5 6 -0.08 -0.09 0.00 -0.06 -0.21 0.00 -0.14 -0.03 0.00 6 6 -0.11 0.10 0.00 -0.13 0.21 0.00 0.15 -0.04 0.00 7 6 -0.04 -0.04 0.00 0.06 -0.01 0.00 0.01 -0.01 0.00 8 8 -0.01 0.03 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 9 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.04 0.00 0.00 -0.04 0.00 0.00 -0.02 0.00 11 1 0.40 -0.17 0.00 -0.27 -0.04 0.00 0.13 -0.13 0.00 12 1 0.38 0.17 0.00 -0.34 -0.04 0.00 -0.14 -0.14 0.00 13 1 0.40 -0.20 0.00 0.33 -0.04 0.00 -0.14 0.14 0.00 14 1 0.40 0.15 0.00 0.26 -0.05 0.00 0.13 0.12 0.00 15 7 -0.05 0.00 0.00 0.00 -0.07 0.00 0.08 0.00 0.00 16 1 -0.19 -0.08 0.00 0.26 0.09 0.00 -0.50 -0.34 0.00 17 1 -0.21 0.09 0.00 -0.21 0.07 0.00 -0.50 0.35 0.00 37 38 39 A A A Frequencies -- 1684.4366 1809.4722 3179.3562 Red. masses -- 1.8000 9.3655 1.0895 Frc consts -- 3.0091 18.0670 6.4885 IR Inten -- 446.8217 349.4327 18.7358 Raman Activ -- 113.2420 121.0994 84.5287 Depolar (P) -- 0.4590 0.2868 0.5738 Depolar (U) -- 0.6292 0.4457 0.7292 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.00 0.07 -0.09 0.00 0.00 0.00 0.00 2 6 -0.09 -0.02 0.00 0.03 0.04 0.00 0.00 0.00 0.00 3 6 0.10 -0.03 0.00 -0.03 -0.01 0.00 0.02 0.03 0.00 4 6 -0.12 0.00 0.00 0.04 0.02 0.00 0.00 0.00 0.00 5 6 0.10 0.02 0.00 -0.05 -0.02 0.00 -0.04 0.07 0.00 6 6 -0.08 0.03 0.00 0.03 0.02 0.00 0.00 -0.01 0.00 7 6 -0.01 0.02 0.00 -0.43 0.55 0.00 0.00 0.00 0.00 8 8 0.00 -0.01 0.00 0.23 -0.35 0.00 0.00 0.00 0.00 9 8 0.00 -0.01 0.00 0.03 -0.06 0.00 0.00 0.00 0.00 10 1 0.00 0.02 0.00 0.12 0.53 0.00 0.00 0.00 0.00 11 1 -0.09 0.09 0.00 -0.02 -0.01 0.00 -0.18 -0.30 0.00 12 1 0.08 0.08 0.00 -0.07 0.00 0.00 -0.02 0.04 0.00 13 1 0.08 -0.07 0.00 0.02 0.04 0.00 0.07 0.13 0.00 14 1 -0.09 -0.09 0.00 0.05 0.03 0.00 0.44 -0.81 0.00 15 7 0.12 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 16 1 -0.54 -0.38 0.00 0.03 0.03 0.00 0.00 0.00 0.00 17 1 -0.53 0.40 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3180.6256 3223.5440 3227.6198 Red. masses -- 1.0892 1.0922 1.0924 Frc consts -- 6.4923 6.6870 6.7049 IR Inten -- 19.5381 3.8241 3.0707 Raman Activ -- 98.3165 66.8583 96.2080 Depolar (P) -- 0.2063 0.2559 0.2271 Depolar (U) -- 0.3421 0.4075 0.3701 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.04 -0.07 0.00 0.00 0.01 0.00 3 6 -0.04 -0.07 0.00 -0.01 -0.01 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 0.03 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 6 6 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.04 -0.07 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.47 0.79 0.00 0.09 0.14 0.00 -0.02 -0.03 0.00 12 1 0.08 -0.15 0.00 -0.48 0.85 0.00 0.05 -0.09 0.00 13 1 0.04 0.06 0.00 0.06 0.09 0.00 0.50 0.84 0.00 14 1 0.16 -0.30 0.00 0.00 0.00 0.00 -0.08 0.14 0.00 15 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3629.2361 3703.5791 3743.2453 Red. masses -- 1.0452 1.0641 1.1046 Frc consts -- 8.1111 8.5999 9.1193 IR Inten -- 95.3500 71.0692 29.1067 Raman Activ -- 223.4983 164.7160 72.7603 Depolar (P) -- 0.1836 0.3131 0.7500 Depolar (U) -- 0.3102 0.4769 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 -0.06 0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.98 -0.17 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 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 15 7 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 16 1 -0.35 0.61 0.00 0.00 0.00 0.00 0.36 -0.61 0.00 17 1 -0.37 -0.60 0.00 0.00 0.00 0.00 -0.38 -0.60 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 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 6 and mass 12.00000 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 7 and mass 14.00307 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 137.04768 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 471.461872284.485102755.94691 X 0.99998 0.00631 0.00017 Y -0.00631 0.99998 -0.00008 Z -0.00017 0.00008 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.18371 0.03791 0.03143 Rotational constants (GHZ): 3.82797 0.79000 0.65485 1 imaginary frequencies ignored. Zero-point vibrational energy 345588.8 (Joules/Mol) 82.59770 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 116.11 154.29 274.40 401.54 507.74 (Kelvin) 545.72 587.06 607.86 729.68 731.13 865.08 865.82 938.85 1026.73 1065.99 1116.69 1184.03 1216.49 1229.46 1385.35 1412.42 1477.07 1500.88 1606.72 1666.47 1723.29 1776.14 1939.69 1956.09 1982.21 2009.42 2143.59 2260.80 2330.19 2399.20 2423.53 2603.42 4574.38 4576.21 4637.96 4643.82 5221.65 5328.62 5385.69 Zero-point correction= 0.131628 (Hartree/Particle) Thermal correction to Energy= 0.139907 Thermal correction to Enthalpy= 0.140851 Thermal correction to Gibbs Free Energy= 0.098267 Sum of electronic and zero-point Energies= -476.046431 Sum of electronic and thermal Energies= -476.038152 Sum of electronic and thermal Enthalpies= -476.037208 Sum of electronic and thermal Free Energies= -476.079792 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 87.793 31.987 89.627 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.657 Rotational 0.889 2.981 29.475 Vibrational 86.016 26.026 19.495 Vibration 1 0.600 1.962 3.874 Vibration 2 0.606 1.943 3.318 Vibration 3 0.634 1.853 2.221 Vibration 4 0.679 1.712 1.539 Vibration 5 0.729 1.569 1.153 Vibration 6 0.749 1.514 1.042 Vibration 7 0.773 1.453 0.934 Vibration 8 0.785 1.421 0.884 Vibration 9 0.862 1.234 0.640 Vibration 10 0.863 1.232 0.638 Vibration 11 0.959 1.029 0.447 Vibration 12 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.631629D-45 -45.199538 -104.075783 Total V=0 0.221271D+16 15.344925 35.332996 Vib (Bot) 0.162405D-58 -58.789400 -135.367596 Vib (Bot) 1 0.255159D+01 0.406810 0.936715 Vib (Bot) 2 0.191103D+01 0.281267 0.647641 Vib (Bot) 3 0.104913D+01 0.020831 0.047965 Vib (Bot) 4 0.689241D+00 -0.161629 -0.372164 Vib (Bot) 5 0.521826D+00 -0.282474 -0.650420 Vib (Bot) 6 0.476926D+00 -0.321549 -0.740395 Vib (Bot) 7 0.434246D+00 -0.362264 -0.834143 Vib (Bot) 8 0.414820D+00 -0.382141 -0.879912 Vib (Bot) 9 0.322009D+00 -0.492132 -1.133175 Vib (Bot) 10 0.321076D+00 -0.493393 -1.136079 Vib (Bot) 11 0.248024D+00 -0.605507 -1.394231 Vib (Bot) 12 0.247679D+00 -0.606110 -1.395620 Vib (V=0) 0.568936D+02 1.755063 4.041182 Vib (V=0) 1 0.310011D+01 0.491378 1.131439 Vib (V=0) 2 0.247535D+01 0.393637 0.906384 Vib (V=0) 3 0.166219D+01 0.220680 0.508135 Vib (V=0) 4 0.135150D+01 0.130816 0.301215 Vib (V=0) 5 0.122271D+01 0.087322 0.201066 Vib (V=0) 6 0.119098D+01 0.075906 0.174779 Vib (V=0) 7 0.116225D+01 0.065298 0.150354 Vib (V=0) 8 0.114967D+01 0.060574 0.139478 Vib (V=0) 9 0.109472D+01 0.039302 0.090497 Vib (V=0) 10 0.109421D+01 0.039102 0.090036 Vib (V=0) 11 0.105814D+01 0.024541 0.056509 Vib (V=0) 12 0.105798D+01 0.024479 0.056364 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.630613D+08 7.799763 17.959617 Rotational 0.616736D+06 5.790099 13.332196 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029371 -0.000003831 -0.000003999 2 6 0.000009423 0.000006720 0.000000597 3 6 0.000047325 0.000007145 0.000000975 4 6 -0.000076110 -0.000108795 -0.000020926 5 6 0.000012338 0.000039512 0.000000967 6 6 0.000017885 0.000031945 0.000000675 7 6 0.000026202 -0.000016684 0.000016111 8 8 -0.000011826 0.000017275 -0.000006246 9 8 -0.000031517 -0.000034885 -0.000004993 10 1 0.000016420 0.000031041 0.000000052 11 1 -0.000011107 0.000001790 -0.000000345 12 1 -0.000003026 0.000000840 -0.000000255 13 1 -0.000003666 -0.000008335 -0.000000381 14 1 0.000003149 -0.000014892 -0.000000350 15 7 0.000028930 0.000042209 0.000056963 16 1 0.000001458 0.000010030 -0.000019446 17 1 0.000003494 -0.000001086 -0.000019399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108795 RMS 0.000026861 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000029( 1) -0.000004( 18) -0.000004( 35) 2 C 0.000009( 2) 0.000007( 19) 0.000001( 36) 3 C 0.000047( 3) 0.000007( 20) 0.000001( 37) 4 C -0.000076( 4) -0.000109( 21) -0.000021( 38) 5 C 0.000012( 5) 0.000040( 22) 0.000001( 39) 6 C 0.000018( 6) 0.000032( 23) 0.000001( 40) 7 C 0.000026( 7) -0.000017( 24) 0.000016( 41) 8 O -0.000012( 8) 0.000017( 25) -0.000006( 42) 9 O -0.000032( 9) -0.000035( 26) -0.000005( 43) 10 H 0.000016( 10) 0.000031( 27) 0.000000( 44) 11 H -0.000011( 11) 0.000002( 28) 0.000000( 45) 12 H -0.000003( 12) 0.000001( 29) 0.000000( 46) 13 H -0.000004( 13) -0.000008( 30) 0.000000( 47) 14 H 0.000003( 14) -0.000015( 31) 0.000000( 48) 15 N 0.000029( 15) 0.000042( 32) 0.000057( 49) 16 H 0.000001( 16) 0.000010( 33) -0.000019( 50) 17 H 0.000003( 17) -0.000001( 34) -0.000019( 51) ------------------------------------------------------------------------ Internal Forces: Max 0.000108795 RMS 0.000026861 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 --- -0.01526 0.00190 0.00297 0.00646 0.00776 Eigenvalues --- 0.01260 0.01471 0.01607 0.02401 0.02994 Eigenvalues --- 0.03696 0.04781 0.05314 0.05787 0.05898 Eigenvalues --- 0.07237 0.07885 0.08087 0.09698 0.10153 Eigenvalues --- 0.11855 0.14124 0.17865 0.19310 0.20419 Eigenvalues --- 0.26401 0.26576 0.30077 0.30516 0.43094 Eigenvalues --- 0.44105 0.54303 0.68508 0.70300 0.83276 Eigenvalues --- 0.86096 0.91734 1.02633 1.04047 1.13653 Eigenvalues --- 1.19550 1.22353 1.28114 1.29405 1.62865 Eigenvalue 1 out of range, new value = 0.015256 Eigenvector: 1 X1 -0.00005 Y1 -0.00010 Z1 0.04817 X2 -0.00001 Y2 -0.00004 Z2 0.07218 X3 0.00003 Y3 -0.00016 Z3 0.07032 X4 -0.00003 Y4 -0.00004 Z4 -0.02717 X5 -0.00015 Y5 -0.00006 Z5 0.07139 X6 -0.00002 Y6 -0.00005 Z6 0.07376 X7 0.00003 Y7 0.00003 Z7 -0.01798 X8 -0.00004 Y8 -0.00003 Z8 -0.05705 X9 -0.00003 Y9 0.00001 Z9 -0.03944 X10 0.00006 Y10 -0.00001 Z10 -0.06450 X11 0.00003 Y11 -0.00010 Z11 0.03141 X12 0.00000 Y12 -0.00004 Z12 0.06297 X13 -0.00002 Y13 -0.00004 Z13 0.06648 X14 -0.00011 Y14 -0.00003 Z14 0.03187 X15 -0.00041 Y15 -0.00060 Z15 -0.61914 X16 0.00003 Y16 0.00196 Z16 0.53662 X17 0.00176 Y17 0.00092 Z17 0.53411 Angle between quadratic step and forces= 70.57 degrees. Linear search not attempted -- first point. TrRot= -0.000008 0.000011 0.000142 0.000001 -0.000044 0.000001 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.63607 -0.00003 0.00000 -0.00015 -0.00015 -0.63623 Y1 -1.14060 0.00000 0.00000 0.00015 0.00016 -1.14044 Z1 -0.00019 0.00000 0.00000 -0.00039 -0.00027 -0.00047 X2 2.01781 0.00001 0.00000 -0.00010 -0.00010 2.01771 Y2 -1.14311 0.00001 0.00000 0.00004 0.00005 -1.14305 Z2 -0.00012 0.00000 0.00000 -0.00067 -0.00044 -0.00056 X3 3.36941 0.00005 0.00000 0.00004 0.00003 3.36944 Y3 1.09675 0.00001 0.00000 -0.00006 -0.00004 1.09671 Z3 0.00031 0.00000 0.00000 -0.00084 -0.00054 -0.00023 X4 2.09647 -0.00008 0.00000 -0.00011 -0.00013 2.09634 Y4 3.44163 -0.00011 0.00000 -0.00017 -0.00015 3.44149 Z4 0.00073 -0.00002 0.00000 -0.00024 0.00000 0.00072 X5 -0.57050 0.00001 0.00000 -0.00004 -0.00005 -0.57055 Y5 3.44482 0.00004 0.00000 0.00016 0.00017 3.44499 Z5 0.00065 0.00000 0.00000 -0.00084 -0.00072 -0.00007 X6 -1.90486 0.00002 0.00000 -0.00009 -0.00010 -1.90496 Y6 1.19075 0.00003 0.00000 0.00020 0.00020 1.19096 Z6 0.00022 0.00000 0.00000 -0.00068 -0.00062 -0.00041 X7 -1.96719 0.00003 0.00000 0.00003 0.00003 -1.96716 Y7 -3.58585 -0.00002 0.00000 0.00005 0.00006 -3.58579 Z7 -0.00074 0.00002 0.00000 0.00035 0.00041 -0.00033 X8 -0.96046 -0.00001 0.00000 0.00020 0.00021 -0.96025 Y8 -5.65612 0.00002 0.00000 0.00016 0.00017 -5.65595 Z8 -0.00104 -0.00001 0.00000 0.00067 0.00077 -0.00027 X9 -4.53425 -0.00003 0.00000 -0.00004 -0.00004 -4.53429 Y9 -3.34689 -0.00003 0.00000 -0.00027 -0.00027 -3.34717 Z9 -0.00061 0.00000 0.00000 0.00045 0.00039 -0.00022 X10 -5.17554 0.00002 0.00000 0.00031 0.00031 -5.17523 Y10 -5.07334 0.00003 0.00000 -0.00033 -0.00033 -5.07367 Z10 -0.00089 0.00000 0.00000 0.00071 0.00063 -0.00027 X11 5.42443 -0.00001 0.00000 0.00000 -0.00001 5.42442 Y11 1.06298 0.00000 0.00000 0.00002 0.00004 1.06302 Z11 0.00039 0.00000 0.00000 -0.00067 -0.00029 0.00011 X12 2.99300 0.00000 0.00000 -0.00026 -0.00026 2.99274 Y12 -2.94740 0.00000 0.00000 -0.00004 -0.00003 -2.94742 Z12 -0.00047 0.00000 0.00000 -0.00050 -0.00022 -0.00069 X13 -3.95431 0.00000 0.00000 -0.00011 -0.00012 -3.95442 Y13 1.22460 -0.00001 0.00000 0.00007 0.00007 1.22467 Z13 0.00015 0.00000 0.00000 -0.00053 -0.00056 -0.00041 X14 -1.57732 0.00000 0.00000 0.00005 0.00003 -1.57729 Y14 5.23665 -0.00001 0.00000 0.00015 0.00016 5.23681 Z14 0.00100 0.00000 0.00000 -0.00067 -0.00060 0.00040 X15 3.42313 0.00003 0.00000 0.00009 0.00006 3.42319 Y15 5.66705 0.00004 0.00000 -0.00009 -0.00007 5.66698 Z15 0.00174 0.00006 0.00000 0.00329 0.00358 0.00532 X16 2.52967 0.00000 0.00000 0.00025 0.00023 2.52989 Y16 7.34648 0.00001 0.00000 0.00001 0.00003 7.34651 Z16 -0.00206 -0.00002 0.00000 -0.00106 -0.00081 -0.00287 X17 5.32545 0.00000 0.00000 0.00009 0.00006 5.32551 Y17 5.67842 0.00000 0.00000 -0.00026 -0.00023 5.67819 Z17 -0.00229 -0.00002 0.00000 -0.00107 -0.00069 -0.00298 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.003583 0.001800 NO RMS Displacement 0.000600 0.001200 YES Predicted change in Energy=-3.394180D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C7H7N1O2|PCUSER|17-Dec-2010|0||# B3L YP/6-31G* POP=FULL GFPRINT FREQ=RAMAN||p-Aminobenzoic acid||0,1|C,-0.3 365950965,-0.6035805378,-0.0001023665|C,1.0677812017,-0.6049054298,-0. 0000659294|C,1.7830153621,0.5803734031,0.0001640858|C,1.1094050325,1.8 212343421,0.0003838463|C,-0.3018931829,1.8229215112,0.0003446523|C,-1. 0080090844,0.6301183071,0.0001156982|C,-1.0409920298,-1.8975490365,-0. 0003892815|O,-0.5082556688,-2.9930896792,-0.0005478403|O,-2.3994231307 ,-1.7710999284,-0.0003212537|H,-2.7387788378,-2.6846971545,-0.00047286 84|H,2.8704855359,0.5625057187,0.0002077964|H,1.5838279641,-1.55969488 95,-0.000246183|H,-2.0925281131,0.6480298009,0.0000814708|H,-0.8346809 828,2.7711150613,0.0005309039|N,1.8114405788,2.9988715616,0.000921421| H,1.3386418737,3.8875889745,-0.0010913983|H,2.8181056894,3.0048930612, -0.0012111475||Version=x86-Win32-G03RevB.04|State=1-A|HF=-476.1780592| RMSD=6.450e-009|RMSF=2.686e-005|Dipole=0.407863,1.6843785,-0.0025543|D ipoleDeriv=-0.5363416,-0.3886361,-0.0001066,-0.3520483,-0.9105963,-0.0 0021,-0.0000819,-0.0001853,-0.0429999,0.3617924,0.2911638,0.0000743,0. 1605452,0.2701847,0.0001162,0.0000201,0.0000349,-0.0591108,0.1278482,0 .097121,0.0001071,-0.371963,-0.6438663,-0.0001425,0.0000661,0.0000351, -0.2089074,0.5354197,0.8285378,0.0003568,0.8033719,1.4092368,0.000567, 0.0005726,0.0009512,0.2433309,-0.3540563,-0.6686189,-0.0002128,-0.1579 114,-0.1813369,0.0000487,0.0000025,0.0001556,-0.2102835,0.1162186,0.04 85283,0.0000529,0.1456265,0.5591546,0.0001493,0.0000141,0.0000852,-0.0 634287,1.8017254,0.5670205,0.0001058,0.435963,2.1213107,0.0003901,0.00 00682,0.0003449,0.3111628,-0.66888,0.0350805,0.0000247,-0.0246811,-1.4 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ONE TO SIT ON... AND THE OTHER TO THINK WITH... YOUR SUCCESS DEPENDS UPON WHICH END YOU USE THE MOST... IT'S A CASE OF HEADS YOU WIN TAILS YOU LOSE. SOURCE UNKNOWN(IT'S JUST AS WELL.) Job cpu time: 0 days 1 hours 32 minutes 22.0 seconds. File lengths (MBytes): RWF= 61 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 18:00:28 2010.