Entering Gaussian System, Link 0=g03 Input=a0005.gjf Output=a0005.log Initial command: l1.exe .\gxx.inp a0005.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3276. 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 14-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; -------------- 6-Hexanelactam -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.00909 0.01392 1.3989 O 0.00706 0.05714 2.62479 C 1.30185 -0.00551 0.60992 H 1.61214 1.03606 0.44215 C 1.3051 -0.78563 -0.71383 H 2.03029 -0.42668 1.30826 H 2.33406 -1.08218 -0.95048 H 0.75021 -1.7231 -0.57585 N -1.20964 -0.00415 0.73191 H -1.988 -0.01362 1.37994 C -1.54473 -0.02639 -0.69274 H -1.63554 -1.06055 -1.06123 H -2.54124 0.42102 -0.77493 C 0.72655 -0.00528 -1.90561 H 1.47237 0.71144 -2.27383 H 0.54129 -0.70594 -2.73054 C -0.5697 0.75754 -1.57866 H -0.34433 1.70761 -1.07846 H -1.08023 1.01601 -2.51455 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 -0.009090 0.013921 1.398899 2 8 0 0.007064 0.057143 2.624792 3 6 0 1.301854 -0.005507 0.609921 4 1 0 1.612141 1.036056 0.442151 5 6 0 1.305103 -0.785628 -0.713831 6 1 0 2.030292 -0.426679 1.308256 7 1 0 2.334059 -1.082175 -0.950478 8 1 0 0.750207 -1.723105 -0.575850 9 7 0 -1.209635 -0.004154 0.731907 10 1 0 -1.988000 -0.013618 1.379939 11 6 0 -1.544732 -0.026395 -0.692745 12 1 0 -1.635538 -1.060555 -1.061229 13 1 0 -2.541244 0.421016 -0.774931 14 6 0 0.726547 -0.005282 -1.905614 15 1 0 1.472366 0.711439 -2.273834 16 1 0 0.541293 -0.705944 -2.730540 17 6 0 -0.569696 0.757537 -1.578657 18 1 0 -0.344328 1.707613 -1.078460 19 1 0 -1.080233 1.016007 -2.514547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.226761 0.000000 3 C 1.530177 2.395853 0.000000 4 H 2.142082 2.880705 1.099671 0.000000 5 C 2.613429 3.679887 1.536528 2.179243 0.000000 6 H 2.088402 2.461869 1.093471 1.750594 2.177976 7 H 3.494474 4.415372 2.158589 2.635808 1.096673 8 H 2.737412 3.737065 2.158821 3.064673 1.098094 9 N 1.373504 2.251029 2.514451 3.021327 3.004125 10 H 1.979192 2.352647 3.378777 3.865523 3.977989 11 C 2.595148 3.663482 3.130563 3.518897 2.949312 12 H 3.138800 4.187379 3.540359 4.147692 2.973826 13 H 3.362003 4.264316 4.107206 4.371518 4.031639 14 C 3.385459 4.587606 2.580483 2.716738 1.537535 15 H 4.021221 5.154780 2.976429 2.738885 2.168594 16 H 4.227694 5.435741 3.496819 3.774553 2.157979 17 C 3.119789 4.300255 2.979062 2.986913 2.577626 18 H 3.019650 4.069595 2.914674 2.567298 3.011616 19 H 4.179304 5.339892 4.059573 3.998918 3.489742 6 7 8 9 10 6 H 0.000000 7 H 2.371462 0.000000 8 H 2.620914 1.749207 0.000000 9 N 3.317805 4.068208 2.916505 0.000000 10 H 4.040102 5.025221 3.774285 1.012860 0.000000 11 C 4.116433 4.028165 2.856437 1.463700 2.119591 12 H 4.410734 3.971201 2.523162 2.124315 2.679479 13 H 5.094820 5.104800 3.933260 2.055362 2.266815 14 C 3.493750 2.157795 2.172498 3.271898 4.261888 15 H 3.799733 2.389736 3.054779 4.091416 5.084280 16 H 4.313581 2.554247 2.391851 3.942943 4.875723 17 C 4.061597 3.494416 2.983513 2.515632 3.370394 18 H 3.986281 3.869503 3.635993 2.637486 3.421698 19 H 5.135225 4.301869 3.822538 3.405428 4.129308 11 12 13 14 15 11 C 0.000000 12 H 1.101596 0.000000 13 H 1.095430 1.759920 0.000000 14 C 2.574918 2.721402 3.484054 0.000000 15 H 3.485272 3.777492 4.294197 1.097964 0.000000 16 H 2.994311 2.766034 3.820534 1.098066 1.756261 17 C 1.532999 2.170071 2.155510 1.539168 2.157641 18 H 2.143951 3.054549 2.563962 2.182880 2.391999 19 H 2.149727 2.594726 2.348368 2.162935 2.581951 16 17 18 19 16 H 0.000000 17 C 2.168619 0.000000 18 H 3.055970 1.097101 0.000000 19 H 2.375104 1.096971 1.755625 0.000000 Stoichiometry C6H11NO Framework group C1[X(C6H11NO)] Deg. of freedom 51 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 -1.396760 -0.051403 0.060115 2 8 0 -2.618770 -0.114290 0.147751 3 6 0 -0.543159 -1.305827 0.258173 4 1 0 -0.333511 -1.407134 1.332911 5 6 0 0.758830 -1.395955 -0.552763 6 1 0 -1.214178 -2.131062 0.004403 7 1 0 1.039675 -2.450585 -0.660342 8 1 0 0.569178 -1.033755 -1.571906 9 7 0 -0.792090 1.153160 -0.204298 10 1 0 -1.478735 1.885943 -0.336332 11 6 0 0.612742 1.541868 -0.337605 12 1 0 0.949788 1.453343 -1.382630 13 1 0 0.655692 2.607340 -0.086822 14 6 0 1.939211 -0.628131 0.064622 15 1 0 2.362798 -1.208757 0.894665 16 1 0 2.735648 -0.540826 -0.686253 17 6 0 1.566503 0.772252 0.583328 18 1 0 1.102635 0.707033 1.575398 19 1 0 2.481598 1.363823 0.709773 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2492956 1.8055788 1.2910979 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -2.639493972614 -0.097137044750 0.113600798393 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 -2.639493972614 -0.097137044750 0.113600798393 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 -2.639493972614 -0.097137044750 0.113600798393 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.639493972614 -0.097137044750 0.113600798393 0.8000000000D+00 0.1000000000D+01 Atom O2 Shell 5 S 6 bf 16 - 16 -4.948758124088 -0.215976125267 0.279208267561 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 O2 Shell 6 SP 3 bf 17 - 20 -4.948758124088 -0.215976125267 0.279208267561 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 O2 Shell 7 SP 1 bf 21 - 24 -4.948758124088 -0.215976125267 0.279208267561 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 8 D 1 bf 25 - 30 -4.948758124088 -0.215976125267 0.279208267561 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.026422106792 -2.467654770590 0.487876416800 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.026422106792 -2.467654770590 0.487876416800 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.026422106792 -2.467654770590 0.487876416800 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.026422106792 -2.467654770590 0.487876416800 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -0.630244051013 -2.659098445136 2.518835959115 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -0.630244051013 -2.659098445136 2.518835959115 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 15 S 6 bf 48 - 48 1.433981804024 -2.637972276616 -1.044570428043 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 16 SP 3 bf 49 - 52 1.433981804024 -2.637972276616 -1.044570428043 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 17 SP 1 bf 53 - 56 1.433981804024 -2.637972276616 -1.044570428043 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 18 D 1 bf 57 - 62 1.433981804024 -2.637972276616 -1.044570428043 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -2.294463748355 -4.027123631617 0.008319684162 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -2.294463748355 -4.027123631617 0.008319684162 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 1.964700234694 -4.630935066518 -1.247865816009 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 1.964700234694 -4.630935066518 -1.247865816009 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 1.075590946241 -1.953513931517 -2.970472719186 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 1.075590946241 -1.953513931517 -2.970472719186 0.1612777588D+00 0.1000000000D+01 Atom N9 Shell 25 S 6 bf 69 - 69 -1.496832348222 2.179157212196 -0.386068097517 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 N9 Shell 26 SP 3 bf 70 - 73 -1.496832348222 2.179157212196 -0.386068097517 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 N9 Shell 27 SP 1 bf 74 - 77 -1.496832348222 2.179157212196 -0.386068097517 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N9 Shell 28 D 1 bf 78 - 83 -1.496832348222 2.179157212196 -0.386068097517 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -2.794404442559 3.563915965697 -0.635576220700 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 -2.794404442559 3.563915965697 -0.635576220700 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 31 S 6 bf 86 - 86 1.157914851224 2.913708601487 -0.637981470662 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 C11 Shell 32 SP 3 bf 87 - 90 1.157914851224 2.913708601487 -0.637981470662 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 C11 Shell 33 SP 1 bf 91 - 94 1.157914851224 2.913708601487 -0.637981470662 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 34 D 1 bf 95 - 100 1.157914851224 2.913708601487 -0.637981470662 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.794839986094 2.746420811660 -2.612791480179 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 1.794839986094 2.746420811660 -2.612791480179 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 1.239078084287 4.927159044367 -0.164069591131 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 1.239078084287 4.927159044367 -0.164069591131 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 39 S 6 bf 105 - 105 3.664576881378 -1.186995470617 0.122118576277 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 C14 Shell 40 SP 3 bf 106 - 109 3.664576881378 -1.186995470617 0.122118576277 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 C14 Shell 41 SP 1 bf 110 - 113 3.664576881378 -1.186995470617 0.122118576277 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 42 D 1 bf 114 - 119 3.664576881378 -1.186995470617 0.122118576277 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 4.465040242300 -2.284220015343 1.690672353721 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 4.465040242300 -2.284220015343 1.690672353721 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 5.169624648715 -1.022012401705 -1.296831041471 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 5.169624648715 -1.022012401705 -1.296831041471 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 2.960260999001 1.459345028446 1.102329572282 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 C17 Shell 48 SP 3 bf 125 - 128 2.960260999001 1.459345028446 1.102329572282 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 C17 Shell 49 SP 1 bf 129 - 132 2.960260999001 1.459345028446 1.102329572282 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 2.960260999001 1.459345028446 1.102329572282 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 2.083678122106 1.336098925370 2.977071443351 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 2.083678122106 1.336098925370 2.977071443351 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 53 S 3 bf 141 - 141 4.689540670432 2.577252857340 1.341277180173 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 54 S 1 bf 142 - 142 4.689540670432 2.577252857340 1.341277180173 0.1612777588D+00 0.1000000000D+01 There are 142 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. 142 basis functions, 268 primitive gaussians, 142 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 392.8061398786 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 142 RedAO= T NBF= 142 NBsUse= 142 1.00D-06 NBFU= 142 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) 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) 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) = -365.250676399 A.U. after 14 cycles Convg = 0.7204D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 142 NBasis= 142 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 142 NOA= 31 NOB= 31 NVA= 111 NVB= 111 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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= 60 IRICut= 60 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 60 degrees of freedom in the 1st order CPHF. 57 vectors were produced by pass 0. AX will form 57 AO Fock derivatives at one time. 57 vectors were produced by pass 1. 57 vectors were produced by pass 2. 57 vectors were produced by pass 3. 57 vectors were produced by pass 4. 25 vectors were produced by pass 5. 4 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 3.46D-15 Conv= 1.00D-12. Inverted reduced A of dimension 314 with in-core refinement. Isotropic polarizability for W= 0.000000 68.74 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.09491 -14.35071 -10.27619 -10.23180 -10.19523 Alpha occ. eigenvalues -- -10.19074 -10.19048 -10.18830 -1.01669 -0.91073 Alpha occ. eigenvalues -- -0.80875 -0.76407 -0.69262 -0.65596 -0.57335 Alpha occ. eigenvalues -- -0.56235 -0.50553 -0.47514 -0.46537 -0.44313 Alpha occ. eigenvalues -- -0.43314 -0.41090 -0.40003 -0.37566 -0.37075 Alpha occ. eigenvalues -- -0.36246 -0.33579 -0.32804 -0.32186 -0.23963 Alpha occ. eigenvalues -- -0.23399 Alpha virt. eigenvalues -- 0.03551 0.06796 0.10039 0.10825 0.12810 Alpha virt. eigenvalues -- 0.13257 0.14098 0.15425 0.17242 0.17506 Alpha virt. eigenvalues -- 0.18732 0.19845 0.20359 0.22669 0.23393 Alpha virt. eigenvalues -- 0.25328 0.26790 0.30167 0.33916 0.41504 Alpha virt. eigenvalues -- 0.49217 0.51428 0.51834 0.53164 0.56102 Alpha virt. eigenvalues -- 0.56860 0.59867 0.61145 0.64749 0.66294 Alpha virt. eigenvalues -- 0.68281 0.69041 0.69946 0.73410 0.75793 Alpha virt. eigenvalues -- 0.77270 0.79860 0.82144 0.83622 0.84374 Alpha virt. eigenvalues -- 0.86998 0.88272 0.88602 0.89237 0.91353 Alpha virt. eigenvalues -- 0.92920 0.94261 0.95761 0.96564 0.97376 Alpha virt. eigenvalues -- 0.98969 1.02801 1.03442 1.09168 1.10962 Alpha virt. eigenvalues -- 1.16711 1.27538 1.31701 1.37147 1.40958 Alpha virt. eigenvalues -- 1.44491 1.48078 1.53197 1.55378 1.62239 Alpha virt. eigenvalues -- 1.65260 1.69329 1.74368 1.76670 1.79502 Alpha virt. eigenvalues -- 1.82234 1.83244 1.87386 1.90775 1.91941 Alpha virt. eigenvalues -- 1.94857 1.95580 1.97509 2.00318 2.01739 Alpha virt. eigenvalues -- 2.04532 2.12421 2.14089 2.18922 2.21998 Alpha virt. eigenvalues -- 2.25181 2.30733 2.32474 2.37176 2.38910 Alpha virt. eigenvalues -- 2.41410 2.45577 2.50284 2.53400 2.54406 Alpha virt. eigenvalues -- 2.61821 2.63486 2.67368 2.73442 2.74717 Alpha virt. eigenvalues -- 2.94435 3.01735 3.13163 3.90694 4.02967 Alpha virt. eigenvalues -- 4.12556 4.26526 4.35707 4.44500 4.59485 Alpha virt. eigenvalues -- 4.61150 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.09491 -14.35071 -10.27619 -10.23180 -10.19523 1 1 C 1S -0.00003 0.00003 0.99296 0.00005 0.00001 2 2S 0.00040 0.00019 0.04847 -0.00022 0.00003 3 2PX -0.00002 0.00012 -0.00027 -0.00004 -0.00003 4 2PY 0.00004 0.00031 0.00046 0.00001 0.00003 5 2PZ 0.00000 -0.00006 -0.00006 0.00000 -0.00002 6 3S -0.00296 -0.00072 -0.00780 0.00001 -0.00126 7 3PX 0.00477 0.00003 -0.00634 0.00158 0.00020 8 3PY 0.00009 -0.00002 0.00343 -0.00072 0.00088 9 3PZ -0.00027 -0.00001 -0.00027 0.00004 -0.00026 10 4XX -0.00093 0.00004 -0.00816 -0.00012 -0.00017 11 4YY -0.00004 0.00015 -0.00883 0.00007 0.00001 12 4ZZ -0.00008 -0.00001 -0.00943 -0.00009 -0.00001 13 4XY -0.00004 0.00005 0.00023 -0.00001 0.00001 14 4XZ 0.00007 -0.00001 -0.00013 0.00002 0.00000 15 4YZ -0.00002 -0.00004 -0.00015 -0.00004 0.00000 16 2 O 1S 0.99269 -0.00001 -0.00001 -0.00006 -0.00004 17 2S 0.02544 -0.00002 0.00086 -0.00028 -0.00016 18 2PX 0.00112 -0.00002 -0.00001 0.00000 0.00000 19 2PY 0.00010 -0.00001 0.00004 -0.00001 0.00002 20 2PZ -0.00009 0.00000 -0.00001 0.00001 -0.00001 21 3S 0.01552 0.00027 -0.00592 0.00181 0.00099 22 3PX 0.00204 0.00004 -0.00258 0.00048 0.00039 23 3PY 0.00010 -0.00007 -0.00078 0.00020 -0.00015 24 3PZ -0.00016 0.00001 0.00030 -0.00008 0.00002 25 4XX -0.00772 -0.00006 -0.00003 -0.00011 -0.00001 26 4YY -0.00830 -0.00006 0.00056 -0.00020 -0.00013 27 4ZZ -0.00830 -0.00003 0.00067 -0.00018 -0.00012 28 4XY 0.00003 -0.00006 -0.00015 0.00003 -0.00002 29 4XZ -0.00005 0.00001 0.00008 -0.00001 0.00000 30 4YZ 0.00000 0.00001 0.00003 0.00000 0.00001 31 3 C 1S 0.00002 0.00000 0.00106 0.00007 -0.00075 32 2S 0.00013 0.00002 -0.00026 0.00025 -0.00040 33 2PX 0.00006 0.00001 0.00003 0.00000 -0.00008 34 2PY -0.00003 -0.00001 -0.00012 -0.00002 -0.00015 35 2PZ 0.00003 0.00000 0.00007 0.00005 -0.00006 36 3S -0.00090 0.00024 0.00536 -0.00218 0.00225 37 3PX -0.00049 -0.00007 -0.00136 -0.00039 0.00019 38 3PY -0.00071 0.00002 0.00283 -0.00089 0.00108 39 3PZ -0.00012 -0.00004 -0.00049 0.00029 0.00016 40 4XX 0.00002 0.00001 -0.00039 0.00003 -0.00010 41 4YY -0.00005 -0.00007 -0.00028 0.00001 -0.00012 42 4ZZ 0.00002 -0.00001 -0.00015 0.00003 -0.00013 43 4XY 0.00001 0.00000 0.00016 -0.00002 -0.00005 44 4XZ 0.00001 0.00000 -0.00002 0.00003 -0.00002 45 4YZ 0.00001 0.00001 0.00003 0.00006 -0.00003 46 4 H 1S 0.00005 -0.00001 -0.00023 0.00011 -0.00012 47 2S 0.00019 0.00002 0.00038 0.00002 -0.00047 48 5 C 1S 0.00003 0.00001 -0.00012 -0.00020 0.00027 49 2S 0.00014 0.00005 -0.00036 -0.00037 0.00004 50 2PX -0.00007 -0.00002 0.00019 0.00000 -0.00004 51 2PY 0.00006 0.00003 -0.00010 -0.00021 -0.00004 52 2PZ 0.00002 0.00000 -0.00008 0.00004 -0.00008 53 3S -0.00044 -0.00030 0.00123 0.00224 -0.00112 54 3PX 0.00012 0.00004 -0.00020 -0.00027 0.00018 55 3PY -0.00052 -0.00021 0.00074 0.00134 -0.00055 56 3PZ 0.00004 -0.00004 0.00076 0.00023 -0.00018 57 4XX 0.00002 0.00001 -0.00007 -0.00010 -0.00002 58 4YY 0.00004 0.00003 -0.00009 -0.00017 0.00004 59 4ZZ 0.00007 0.00002 -0.00009 -0.00010 -0.00007 60 4XY 0.00002 0.00000 -0.00001 0.00002 -0.00002 61 4XZ -0.00002 0.00000 -0.00003 0.00001 0.00001 62 4YZ 0.00000 0.00000 -0.00003 0.00002 0.00002 63 6 H 1S 0.00003 -0.00001 -0.00013 0.00002 -0.00001 64 2S -0.00031 -0.00004 0.00023 -0.00009 0.00032 65 7 H 1S -0.00003 -0.00001 0.00001 0.00003 -0.00004 66 2S -0.00022 -0.00007 0.00042 0.00043 0.00011 67 8 H 1S 0.00007 0.00005 -0.00018 -0.00021 0.00014 68 2S 0.00009 0.00000 0.00043 -0.00034 -0.00011 69 9 N 1S 0.00002 0.99262 -0.00019 -0.00018 -0.00002 70 2S 0.00014 0.03486 -0.00015 -0.00033 -0.00009 71 2PX 0.00008 0.00000 -0.00007 -0.00013 -0.00013 72 2PY -0.00003 0.00009 0.00022 -0.00004 0.00001 73 2PZ 0.00000 -0.00006 -0.00003 0.00000 -0.00002 74 3S -0.00095 0.00422 0.00211 0.00454 -0.00025 75 3PX -0.00099 -0.00010 0.00311 0.00094 0.00045 76 3PY 0.00066 -0.00002 0.00033 0.00032 0.00007 77 3PZ -0.00008 0.00004 -0.00022 0.00003 -0.00002 78 4XX -0.00008 -0.00849 -0.00030 -0.00067 -0.00002 79 4YY 0.00002 -0.00843 -0.00064 -0.00026 -0.00008 80 4ZZ 0.00005 -0.00841 -0.00010 -0.00023 -0.00007 81 4XY -0.00007 -0.00008 -0.00033 -0.00022 0.00000 82 4XZ 0.00002 0.00002 0.00008 0.00008 0.00004 83 4YZ 0.00001 0.00001 0.00016 0.00004 -0.00009 84 10 H 1S -0.00009 0.00031 0.00023 -0.00021 0.00005 85 2S -0.00033 -0.00055 0.00034 0.00001 0.00022 86 11 C 1S 0.00002 -0.00001 -0.00011 0.99308 -0.00301 87 2S 0.00001 0.00002 -0.00004 0.04986 -0.00047 88 2PX -0.00011 -0.00029 0.00018 -0.00051 -0.00001 89 2PY -0.00007 -0.00008 0.00019 -0.00023 0.00000 90 2PZ 0.00002 0.00004 -0.00004 0.00005 -0.00005 91 3S 0.00055 0.00002 -0.00234 -0.01931 0.00545 92 3PX -0.00011 0.00021 0.00106 -0.00012 0.00178 93 3PY -0.00010 -0.00005 -0.00017 0.00133 -0.00126 94 3PZ 0.00009 0.00001 -0.00024 -0.00103 0.00137 95 4XX 0.00011 0.00021 -0.00006 -0.00879 -0.00026 96 4YY 0.00004 -0.00001 -0.00004 -0.00880 -0.00016 97 4ZZ 0.00006 -0.00003 -0.00007 -0.00884 -0.00023 98 4XY 0.00003 0.00006 0.00000 0.00004 0.00007 99 4XZ 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131 3PY 0.01706 0.00276 0.01970 0.00678 0.01940 132 3PZ 0.00297 0.00017 0.00722 -0.00146 0.00297 133 4XX -0.00024 0.00002 -0.00050 -0.00006 -0.00095 134 4YY 0.00178 0.00043 0.00040 0.00095 0.00274 135 4ZZ -0.00023 -0.00008 -0.00045 -0.00001 -0.00071 136 4XY 0.00029 0.00053 0.00045 0.00014 0.00020 137 4XZ 0.00004 0.00007 0.00019 0.00003 0.00002 138 4YZ 0.00053 0.00016 0.00098 0.00020 0.00028 139 18 H 1S -0.00013 -0.00007 -0.00015 -0.00028 -0.00172 140 2S -0.00220 -0.00158 -0.00184 -0.00404 -0.00668 141 19 H 1S -0.00013 -0.00004 -0.00042 -0.00003 -0.00272 142 2S -0.00210 -0.00057 -0.00597 -0.00048 -0.00846 111 112 113 114 115 111 3PX 0.08300 112 3PY 0.00000 0.07759 113 3PZ 0.00000 0.00000 0.08113 114 4XX 0.00000 0.00000 0.00000 0.00079 115 4YY 0.00000 0.00000 0.00000 -0.00013 0.00120 116 4ZZ 0.00000 0.00000 0.00000 0.00005 -0.00008 117 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 15 H 1S 0.00883 0.01773 0.03552 -0.00066 -0.00040 121 2S 0.00858 0.01800 0.03632 -0.00117 -0.00032 122 16 H 1S 0.03254 0.00057 0.02875 0.00163 -0.00102 123 2S 0.03315 0.00071 0.02936 0.00237 -0.00257 124 17 C 1S -0.00013 -0.00123 -0.00016 0.00000 -0.00008 125 2S 0.00180 0.01661 0.00205 -0.00025 0.00182 126 2PX -0.00062 0.00358 0.00075 0.00002 0.00053 127 2PY 0.00373 0.01833 0.00500 -0.00059 0.00057 128 2PZ 0.00017 0.00550 -0.00263 -0.00011 0.00089 129 3S 0.00278 0.01875 0.00098 -0.00092 0.00297 130 3PX -0.00163 0.00260 0.00076 -0.00013 0.00039 131 3PY 0.00246 0.00494 0.00463 -0.00120 0.00070 132 3PZ -0.00011 0.00507 -0.00297 -0.00018 0.00063 133 4XX -0.00015 -0.00076 -0.00006 0.00000 0.00000 134 4YY 0.00027 0.00044 0.00073 -0.00003 0.00002 135 4ZZ -0.00008 -0.00073 -0.00033 0.00001 -0.00007 136 4XY 0.00041 0.00006 0.00003 0.00000 -0.00003 137 4XZ 0.00004 0.00005 0.00005 0.00000 -0.00002 138 4YZ 0.00004 0.00015 0.00024 0.00000 -0.00001 139 18 H 1S -0.00011 -0.00159 -0.00269 0.00001 -0.00002 140 2S -0.00196 -0.00311 -0.00874 0.00022 -0.00045 141 19 H 1S -0.00009 -0.00239 0.00001 0.00000 0.00007 142 2S -0.00070 -0.00862 -0.00033 0.00000 0.00029 116 117 118 119 120 116 4ZZ 0.00078 117 4XY 0.00000 0.00081 118 4XZ 0.00000 0.00000 0.00162 119 4YZ 0.00000 0.00000 0.00000 0.00107 120 15 H 1S 0.00192 0.00077 0.00152 0.00282 0.21497 121 2S 0.00229 0.00018 0.00038 0.00059 0.11353 122 16 H 1S 0.00091 0.00004 0.00435 0.00006 -0.00047 123 2S 0.00114 0.00001 0.00099 0.00001 -0.00737 124 17 C 1S 0.00000 -0.00001 0.00000 -0.00003 0.00000 125 2S -0.00021 0.00026 0.00003 0.00057 -0.00014 126 2PX -0.00006 0.00050 0.00009 0.00014 -0.00005 127 2PY -0.00036 0.00050 0.00018 0.00096 -0.00043 128 2PZ -0.00001 0.00015 0.00002 0.00018 -0.00002 129 3S -0.00088 0.00012 0.00003 0.00040 -0.00308 130 3PX -0.00007 0.00036 0.00010 0.00003 -0.00009 131 3PY -0.00053 0.00009 0.00004 0.00015 -0.00275 132 3PZ -0.00029 0.00003 0.00001 0.00020 0.00008 133 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 134 4YY -0.00002 0.00000 -0.00003 -0.00004 0.00007 135 4ZZ 0.00001 0.00000 0.00000 0.00000 -0.00001 136 4XY 0.00001 -0.00006 -0.00002 -0.00004 0.00003 137 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 138 4YZ 0.00000 -0.00002 0.00000 -0.00002 0.00002 139 18 H 1S 0.00003 0.00001 0.00003 0.00005 -0.00002 140 2S 0.00038 0.00000 0.00016 0.00014 -0.00111 141 19 H 1S 0.00000 0.00003 0.00001 0.00001 0.00000 142 2S -0.00005 0.00015 0.00003 0.00002 -0.00003 121 122 123 124 125 121 2S 0.15647 122 16 H 1S -0.00731 0.21523 123 2S -0.02110 0.11449 0.15917 124 17 C 1S 0.00016 0.00000 0.00013 2.05132 125 2S -0.00235 -0.00014 -0.00228 -0.01176 0.30485 126 2PX -0.00084 -0.00018 -0.00227 0.00000 0.00000 127 2PY -0.00621 -0.00015 -0.00208 0.00000 0.00000 128 2PZ -0.00019 -0.00019 -0.00321 0.00000 0.00000 129 3S -0.01113 -0.00193 -0.00633 -0.03471 0.23177 130 3PX -0.00063 -0.00183 -0.00544 0.00000 0.00000 131 3PY -0.00990 -0.00175 -0.00441 0.00000 0.00000 132 3PZ 0.00003 -0.00055 -0.00406 0.00000 0.00000 133 4XX 0.00013 0.00001 0.00010 -0.00136 -0.00103 134 4YY 0.00030 -0.00002 -0.00048 -0.00123 -0.00372 135 4ZZ -0.00015 0.00003 0.00052 -0.00135 -0.00173 136 4XY 0.00010 0.00003 0.00012 0.00000 0.00000 137 4XZ 0.00002 0.00003 0.00017 0.00000 0.00000 138 4YZ 0.00008 0.00003 0.00006 0.00000 0.00000 139 18 H 1S -0.00100 0.00000 0.00040 -0.00168 0.02701 140 2S -0.00443 0.00041 0.00445 -0.00040 0.00768 141 19 H 1S -0.00002 -0.00002 -0.00112 -0.00167 0.02743 142 2S 0.00044 -0.00108 -0.00468 -0.00061 0.01065 126 127 128 129 130 126 2PX 0.39944 127 2PY 0.00000 0.38822 128 2PZ 0.00000 0.00000 0.39382 129 3S 0.00000 0.00000 0.00000 0.30987 130 3PX 0.09999 0.00000 0.00000 0.00000 0.07932 131 3PY 0.00000 0.10231 0.00000 0.00000 0.00000 132 3PZ 0.00000 0.00000 0.10083 0.00000 0.00000 133 4XX 0.00000 0.00000 0.00000 -0.00079 0.00000 134 4YY 0.00000 0.00000 0.00000 -0.00279 0.00000 135 4ZZ 0.00000 0.00000 0.00000 -0.00048 0.00000 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.01803 0.00048 0.07909 0.03770 0.01195 140 2S 0.01058 0.00040 0.05062 0.00804 0.01105 141 19 H 1S 0.06867 0.02821 0.00101 0.03160 0.04259 142 2S 0.04448 0.01803 0.00063 0.00370 0.04319 131 132 133 134 135 131 3PY 0.08777 132 3PZ 0.00000 0.08322 133 4XX 0.00000 0.00000 0.00087 134 4YY 0.00000 0.00000 0.00000 0.00118 135 4ZZ 0.00000 0.00000 -0.00008 -0.00020 0.00149 136 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00027 0.05077 -0.00060 -0.00106 0.00505 140 2S 0.00048 0.04906 -0.00106 -0.00274 0.00525 141 19 H 1S 0.01902 0.00070 0.00306 -0.00019 -0.00088 142 2S 0.01877 0.00064 0.00326 0.00004 -0.00223 136 137 138 139 140 136 4XY 0.00137 137 4XZ 0.00000 0.00096 138 4YZ 0.00000 0.00000 0.00060 139 18 H 1S 0.00002 0.00250 0.00002 0.21391 140 2S 0.00000 0.00054 0.00000 0.10934 0.15358 141 19 H 1S 0.00369 0.00016 0.00007 -0.00045 -0.00660 142 2S 0.00078 0.00005 0.00002 -0.00676 -0.01709 141 142 141 19 H 1S 0.21485 142 2S 0.11167 0.15058 Gross orbital populations: 1 1 1 C 1S 1.99204 2 2S 0.72990 3 2PX 0.74258 4 2PY 0.69887 5 2PZ 0.51364 6 3S 0.28715 7 3PX 0.01584 8 3PY 0.10643 9 3PZ 0.27618 10 4XX 0.01232 11 4YY -0.00059 12 4ZZ -0.02737 13 4XY 0.04486 14 4XZ 0.02190 15 4YZ 0.01035 16 2 O 1S 1.99247 17 2S 0.89955 18 2PX 0.90159 19 2PY 1.10339 20 2PZ 0.87379 21 3S 1.04653 22 3PX 0.44244 23 3PY 0.68270 24 3PZ 0.58469 25 4XX 0.00010 26 4YY -0.01444 27 4ZZ -0.01078 28 4XY 0.00662 29 4XZ 0.00972 30 4YZ 0.00014 31 3 C 1S 1.99220 32 2S 0.67964 33 2PX 0.71273 34 2PY 0.69815 35 2PZ 0.71112 36 3S 0.61768 37 3PX 0.27137 38 3PY 0.32232 39 3PZ 0.32295 40 4XX -0.00202 41 4YY -0.00037 42 4ZZ 0.00690 43 4XY 0.01248 44 4XZ 0.00561 45 4YZ 0.00253 46 4 H 1S 0.52436 47 2S 0.31345 48 5 C 1S 1.99215 49 2S 0.67767 50 2PX 0.68516 51 2PY 0.71538 52 2PZ 0.70379 53 3S 0.60023 54 3PX 0.25168 55 3PY 0.32188 56 3PZ 0.30338 57 4XX -0.00391 58 4YY 0.00619 59 4ZZ 0.00394 60 4XY 0.00700 61 4XZ 0.00799 62 4YZ 0.00425 63 6 H 1S 0.52572 64 2S 0.30023 65 7 H 1S 0.53034 66 2S 0.32550 67 8 H 1S 0.53088 68 2S 0.32322 69 9 N 1S 1.99157 70 2S 0.76612 71 2PX 0.78330 72 2PY 0.80186 73 2PZ 0.97449 74 3S 0.82808 75 3PX 0.34220 76 3PY 0.38935 77 3PZ 0.69909 78 4XX 0.00957 79 4YY 0.00758 80 4ZZ -0.02357 81 4XY 0.01413 82 4XZ 0.00408 83 4YZ 0.00247 84 10 H 1S 0.50444 85 2S 0.16856 86 11 C 1S 1.99206 87 2S 0.68663 88 2PX 0.62565 89 2PY 0.72595 90 2PZ 0.73188 91 3S 0.53936 92 3PX 0.17685 93 3PY 0.30169 94 3PZ 0.29947 95 4XX 0.00333 96 4YY 0.00741 97 4ZZ 0.00486 98 4XY 0.00767 99 4XZ 0.01355 100 4YZ 0.00364 101 12 H 1S 0.53259 102 2S 0.32040 103 13 H 1S 0.53444 104 2S 0.31660 105 14 C 1S 1.99213 106 2S 0.68045 107 2PX 0.69994 108 2PY 0.68973 109 2PZ 0.71043 110 3S 0.58986 111 3PX 0.29525 112 3PY 0.26336 113 3PZ 0.31435 114 4XX -0.00103 115 4YY -0.00305 116 4ZZ 0.00156 117 4XY 0.00722 118 4XZ 0.01220 119 4YZ 0.00854 120 15 H 1S 0.53101 121 2S 0.33010 122 16 H 1S 0.53147 123 2S 0.33213 124 17 C 1S 1.99215 125 2S 0.67981 126 2PX 0.70975 127 2PY 0.69528 128 2PZ 0.70156 129 3S 0.59778 130 3PX 0.30017 131 3PY 0.27265 132 3PZ 0.30032 133 4XX 0.00130 134 4YY -0.00283 135 4ZZ 0.00282 136 4XY 0.01068 137 4XZ 0.00766 138 4YZ 0.00560 139 18 H 1S 0.52922 140 2S 0.32031 141 19 H 1S 0.53019 142 2S 0.32623 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.291532 0.595433 0.340066 -0.026280 -0.016957 -0.026915 2 O 0.595433 8.084038 -0.083590 0.000540 0.002321 0.004106 3 C 0.340066 -0.083590 5.304458 0.356495 0.306584 0.357847 4 H -0.026280 0.000540 0.356495 0.569112 -0.039353 -0.026320 5 C -0.016957 0.002321 0.306584 -0.039353 5.054122 -0.028914 6 H -0.026915 0.004106 0.357847 -0.026320 -0.028914 0.544433 7 H 0.002730 -0.000086 -0.028203 -0.001129 0.368859 -0.006352 8 H -0.004295 0.000165 -0.047821 0.005359 0.379677 -0.000122 9 N 0.295440 -0.098900 -0.123315 0.001021 0.007485 0.004572 10 H -0.008791 0.010942 0.009271 -0.000223 -0.000435 -0.000244 11 C -0.013262 0.003870 0.001104 0.000459 -0.006346 -0.000126 12 H -0.002384 -0.000016 0.001380 -0.000036 -0.001766 0.000047 13 H 0.002236 -0.000090 -0.000437 0.000021 0.000332 0.000004 14 C -0.002184 0.000022 -0.043780 -0.005098 0.374429 0.004143 15 H -0.000226 0.000000 -0.003663 0.003470 -0.034855 -0.000099 16 H 0.000035 0.000001 0.004635 0.000096 -0.035643 -0.000137 17 C -0.001863 -0.000133 -0.001483 -0.001223 -0.053527 -0.000010 18 H -0.000261 -0.000117 0.003672 0.000951 -0.004100 0.000038 19 H 0.000029 0.000000 0.000086 -0.000053 0.004850 -0.000001 7 8 9 10 11 12 1 C 0.002730 -0.004295 0.295440 -0.008791 -0.013262 -0.002384 2 O -0.000086 0.000165 -0.098900 0.010942 0.003870 -0.000016 3 C -0.028203 -0.047821 -0.123315 0.009271 0.001104 0.001380 4 H -0.001129 0.005359 0.001021 -0.000223 0.000459 -0.000036 5 C 0.368859 0.379677 0.007485 -0.000435 -0.006346 -0.001766 6 H -0.006352 -0.000122 0.004572 -0.000244 -0.000126 0.000047 7 H 0.589467 -0.036049 -0.000010 0.000011 -0.000077 -0.000150 8 H -0.036049 0.595342 0.001137 -0.000137 0.003971 0.000733 9 N -0.000010 0.001137 7.103297 0.280061 0.249070 -0.048377 10 H 0.000011 -0.000137 0.280061 0.413377 -0.028839 0.001470 11 C -0.000077 0.003971 0.249070 -0.028839 4.907833 0.373296 12 H -0.000150 0.000733 -0.048377 0.001470 0.373296 0.619309 13 H -0.000002 0.000024 -0.035981 -0.007066 0.376212 -0.044857 14 C -0.031413 -0.037557 -0.001161 -0.000188 -0.042929 -0.005011 15 H -0.006563 0.005434 -0.000027 0.000004 0.005148 0.000090 16 H -0.000366 -0.006099 -0.000092 -0.000001 -0.003469 0.003166 17 C 0.005435 -0.005522 -0.049023 0.003825 0.367750 -0.051933 18 H -0.000106 -0.000082 0.000939 0.000108 -0.041973 0.006154 19 H -0.000152 -0.000061 0.004174 -0.000143 -0.031703 0.001879 13 14 15 16 17 18 1 C 0.002236 -0.002184 -0.000226 0.000035 -0.001863 -0.000261 2 O -0.000090 0.000022 0.000000 0.000001 -0.000133 -0.000117 3 C -0.000437 -0.043780 -0.003663 0.004635 -0.001483 0.003672 4 H 0.000021 -0.005098 0.003470 0.000096 -0.001223 0.000951 5 C 0.000332 0.374429 -0.034855 -0.035643 -0.053527 -0.004100 6 H 0.000004 0.004143 -0.000099 -0.000137 -0.000010 0.000038 7 H -0.000002 -0.031413 -0.006563 -0.000366 0.005435 -0.000106 8 H 0.000024 -0.037557 0.005434 -0.006099 -0.005522 -0.000082 9 N -0.035981 -0.001161 -0.000027 -0.000092 -0.049023 0.000939 10 H -0.007066 -0.000188 0.000004 -0.000001 0.003825 0.000108 11 C 0.376212 -0.042929 0.005148 -0.003469 0.367750 -0.041973 12 H -0.044857 -0.005011 0.000090 0.003166 -0.051933 0.006154 13 H 0.590234 0.004551 -0.000160 -0.000113 -0.025072 -0.002473 14 C 0.004551 4.995182 0.373429 0.372162 0.374935 -0.036225 15 H -0.000160 0.373429 0.598501 -0.036256 -0.036941 -0.006564 16 H -0.000113 0.372162 -0.036256 0.603382 -0.036053 0.005257 17 C -0.025072 0.374935 -0.036941 -0.036053 5.051648 0.369051 18 H -0.002473 -0.036225 -0.006564 0.005257 0.369051 0.586165 19 H -0.006319 -0.032367 0.000391 -0.006901 0.364839 -0.030908 19 1 C 0.000029 2 O 0.000000 3 C 0.000086 4 H -0.000053 5 C 0.004850 6 H -0.000001 7 H -0.000152 8 H -0.000061 9 N 0.004174 10 H -0.000143 11 C -0.031703 12 H 0.001879 13 H -0.006319 14 C -0.032367 15 H 0.000391 16 H -0.006901 17 C 0.364839 18 H -0.030908 19 H 0.588779 Mulliken atomic charges: 1 1 C 0.575917 2 O -0.518504 3 C -0.353304 4 H 0.162190 5 C -0.276762 6 H 0.174050 7 H 0.144155 8 H 0.145903 9 N -0.590310 10 H 0.326996 11 C -0.119989 12 H 0.147005 13 H 0.148955 14 C -0.260939 15 H 0.138889 16 H 0.136398 17 C -0.274701 18 H 0.150472 19 H 0.143580 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.575917 2 O -0.518504 3 C -0.017065 4 H 0.000000 5 C 0.013295 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 N -0.263313 10 H 0.000000 11 C 0.175971 12 H 0.000000 13 H 0.000000 14 C 0.014348 15 H 0.000000 16 H 0.000000 17 C 0.019351 18 H 0.000000 19 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.028460 2 O -0.814827 3 C 0.004570 4 H -0.017061 5 C 0.107768 6 H -0.006040 7 H -0.047904 8 H -0.039561 9 N -0.665738 10 H 0.154201 11 C 0.404939 12 H -0.082198 13 H -0.049301 14 C 0.125266 15 H -0.052114 16 H -0.055012 17 C 0.080109 18 H -0.031696 19 H -0.043862 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.028460 2 O -0.814827 3 C -0.018532 4 H 0.000000 5 C 0.020304 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 N -0.511537 10 H 0.000000 11 C 0.273440 12 H 0.000000 13 H 0.000000 14 C 0.018140 15 H 0.000000 16 H 0.000000 17 C 0.004551 18 H 0.000000 19 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 972.7896 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.8582 Y= 1.0525 Z= -0.3375 Tot= 4.0134 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.5614 YY= -43.5363 ZZ= -48.4447 XY= -1.3496 XZ= 1.0565 YZ= -0.7969 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.0473 YY= 6.9779 ZZ= 2.0694 XY= -1.3496 XZ= 1.0565 YZ= -0.7969 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.4809 YYY= 9.6175 ZZZ= 0.9223 XYY= -7.3930 XXY= 6.5916 XXZ= -3.1277 XZZ= -2.9319 YZZ= -0.0504 YYZ= -1.3853 XYZ= 0.4742 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -796.7386 YYYY= -401.3657 ZZZZ= -121.3474 XXXY= -8.8347 XXXZ= 6.5950 YYYX= -8.5626 YYYZ= -2.7142 ZZZX= -1.7215 ZZZY= -2.4715 XXYY= -177.1872 XXZZ= -136.3352 YYZZ= -94.3141 XXYZ= -1.2498 YYXZ= 3.0769 ZZXY= -0.5783 N-N= 3.928061398786D+02 E-N=-1.634713422389D+03 KE= 3.617713870737D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.09491 29.02696 2 (A)--O -14.35071 21.95569 3 (A)--O -10.27619 15.88681 4 (A)--O -10.23180 15.88657 5 (A)--O -10.19523 15.88491 6 (A)--O -10.19074 15.88329 7 (A)--O -10.19048 15.88741 8 (A)--O -10.18830 15.88452 9 (A)--O -1.01669 2.44882 10 (A)--O -0.91073 2.01237 11 (A)--O -0.80875 1.38294 12 (A)--O -0.76407 1.52249 13 (A)--O -0.69262 1.44829 14 (A)--O -0.65596 1.51818 15 (A)--O -0.57335 1.35593 16 (A)--O -0.56235 1.36413 17 (A)--O -0.50553 1.25686 18 (A)--O -0.47514 1.12630 19 (A)--O -0.46537 1.19972 20 (A)--O -0.44313 1.24283 21 (A)--O -0.43314 1.19569 22 (A)--O -0.41090 1.66040 23 (A)--O -0.40003 1.19100 24 (A)--O -0.37566 1.42362 25 (A)--O -0.37075 1.50865 26 (A)--O -0.36246 1.47577 27 (A)--O -0.33579 1.36827 28 (A)--O -0.32804 1.21096 29 (A)--O -0.32186 1.38649 30 (A)--O -0.23963 1.95659 31 (A)--O -0.23399 2.33323 32 (A)--V 0.03551 1.84997 33 (A)--V 0.06796 0.95247 34 (A)--V 0.10039 0.98155 35 (A)--V 0.10825 0.98086 36 (A)--V 0.12810 1.07621 37 (A)--V 0.13257 1.07754 38 (A)--V 0.14098 0.96652 39 (A)--V 0.15425 1.15240 40 (A)--V 0.17242 1.33412 41 (A)--V 0.17506 1.37372 42 (A)--V 0.18732 1.45772 43 (A)--V 0.19845 1.35613 44 (A)--V 0.20359 1.32294 45 (A)--V 0.22669 1.54360 46 (A)--V 0.23393 1.50550 47 (A)--V 0.25328 1.64170 48 (A)--V 0.26790 1.75309 49 (A)--V 0.30167 1.74191 50 (A)--V 0.33916 1.68763 51 (A)--V 0.41504 2.22331 52 (A)--V 0.49217 1.84066 53 (A)--V 0.51428 1.81047 54 (A)--V 0.51834 1.97974 55 (A)--V 0.53164 1.84774 56 (A)--V 0.56102 1.90481 57 (A)--V 0.56860 1.98129 58 (A)--V 0.59867 2.40229 59 (A)--V 0.61145 2.58960 60 (A)--V 0.64749 2.52585 61 (A)--V 0.66294 2.27769 62 (A)--V 0.68281 2.22686 63 (A)--V 0.69041 2.35084 64 (A)--V 0.69946 2.99372 65 (A)--V 0.73410 2.53574 66 (A)--V 0.75793 2.62856 67 (A)--V 0.77270 2.53404 68 (A)--V 0.79860 2.66789 69 (A)--V 0.82144 2.61421 70 (A)--V 0.83622 2.56241 71 (A)--V 0.84374 2.61795 72 (A)--V 0.86998 2.64105 73 (A)--V 0.88272 2.59452 74 (A)--V 0.88602 2.64986 75 (A)--V 0.89237 2.66804 76 (A)--V 0.91353 2.59771 77 (A)--V 0.92920 2.52458 78 (A)--V 0.94261 2.68937 79 (A)--V 0.95761 2.58007 80 (A)--V 0.96564 2.72338 81 (A)--V 0.97376 2.49315 82 (A)--V 0.98969 2.27652 83 (A)--V 1.02801 2.36777 84 (A)--V 1.03442 2.47547 85 (A)--V 1.09168 2.78490 86 (A)--V 1.10962 2.99367 87 (A)--V 1.16711 2.45435 88 (A)--V 1.27538 2.65944 89 (A)--V 1.31701 2.50826 90 (A)--V 1.37147 2.47062 91 (A)--V 1.40958 2.54824 92 (A)--V 1.44491 2.57202 93 (A)--V 1.48078 2.79855 94 (A)--V 1.53197 2.69642 95 (A)--V 1.55378 2.62892 96 (A)--V 1.62239 2.90466 97 (A)--V 1.65260 2.78164 98 (A)--V 1.69329 3.03712 99 (A)--V 1.74368 3.11980 100 (A)--V 1.76670 3.17418 101 (A)--V 1.79502 2.97601 102 (A)--V 1.82234 3.06188 103 (A)--V 1.83244 2.97998 104 (A)--V 1.87386 3.22889 105 (A)--V 1.90775 3.24309 106 (A)--V 1.91941 3.05705 107 (A)--V 1.94857 3.36363 108 (A)--V 1.95580 3.21537 109 (A)--V 1.97509 3.27018 110 (A)--V 2.00318 3.33478 111 (A)--V 2.01739 3.43133 112 (A)--V 2.04532 3.46615 113 (A)--V 2.12421 3.63185 114 (A)--V 2.14089 3.48059 115 (A)--V 2.18922 3.61007 116 (A)--V 2.21998 3.54040 117 (A)--V 2.25181 3.60854 118 (A)--V 2.30733 3.70833 119 (A)--V 2.32474 3.74747 120 (A)--V 2.37176 3.78735 121 (A)--V 2.38910 3.83941 122 (A)--V 2.41410 3.85652 123 (A)--V 2.45577 3.94300 124 (A)--V 2.50284 4.02324 125 (A)--V 2.53400 4.06124 126 (A)--V 2.54406 4.07557 127 (A)--V 2.61821 4.29513 128 (A)--V 2.63486 3.89913 129 (A)--V 2.67368 4.28909 130 (A)--V 2.73442 4.33545 131 (A)--V 2.74717 4.39344 132 (A)--V 2.94435 4.86475 133 (A)--V 3.01735 5.02486 134 (A)--V 3.13163 4.86962 135 (A)--V 3.90694 10.21130 136 (A)--V 4.02967 10.37593 137 (A)--V 4.12556 10.20832 138 (A)--V 4.26526 10.48745 139 (A)--V 4.35707 10.46704 140 (A)--V 4.44500 10.43867 141 (A)--V 4.59485 10.60756 142 (A)--V 4.61150 10.80101 Total kinetic energy from orbitals= 3.617713870737D+02 Exact polarizability: 79.144 3.162 72.377 -1.277 -1.907 54.698 Approx polarizability: 111.916 7.877 97.140 -3.855 -4.427 81.939 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009314 -0.000007694 0.000003539 2 8 0.000011197 -0.000006557 -0.000001503 3 6 0.000005451 -0.000003169 -0.000004382 4 1 0.000007015 -0.000006068 -0.000001858 5 6 -0.000003693 -0.000003544 -0.000007563 6 1 0.000004618 -0.000011121 -0.000008586 7 1 -0.000004465 -0.000001572 -0.000011718 8 1 -0.000003263 -0.000001565 -0.000006456 9 7 0.000001813 -0.000001399 0.000005083 10 1 0.000003616 0.000000233 0.000009702 11 6 -0.000000655 0.000004737 0.000002737 12 1 -0.000002857 0.000004962 0.000003852 13 1 -0.000000475 0.000005025 0.000009962 14 6 -0.000005259 0.000003027 -0.000003681 15 1 -0.000005636 0.000003462 -0.000001591 16 1 -0.000009253 0.000006715 -0.000003666 17 6 -0.000003708 0.000004707 0.000003453 18 1 0.000001829 0.000002307 0.000005739 19 1 -0.000005588 0.000007515 0.000006939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011718 RMS 0.000005622 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000009( 1) -0.000008( 20) 0.000004( 39) 2 O 0.000011( 2) -0.000007( 21) -0.000002( 40) 3 C 0.000005( 3) -0.000003( 22) -0.000004( 41) 4 H 0.000007( 4) -0.000006( 23) -0.000002( 42) 5 C -0.000004( 5) -0.000004( 24) -0.000008( 43) 6 H 0.000005( 6) -0.000011( 25) -0.000009( 44) 7 H -0.000004( 7) -0.000002( 26) -0.000012( 45) 8 H -0.000003( 8) -0.000002( 27) -0.000006( 46) 9 N 0.000002( 9) -0.000001( 28) 0.000005( 47) 10 H 0.000004( 10) 0.000000( 29) 0.000010( 48) 11 C -0.000001( 11) 0.000005( 30) 0.000003( 49) 12 H -0.000003( 12) 0.000005( 31) 0.000004( 50) 13 H 0.000000( 13) 0.000005( 32) 0.000010( 51) 14 C -0.000005( 14) 0.000003( 33) -0.000004( 52) 15 H -0.000006( 15) 0.000003( 34) -0.000002( 53) 16 H -0.000009( 16) 0.000007( 35) -0.000004( 54) 17 C -0.000004( 17) 0.000005( 36) 0.000003( 55) 18 H 0.000002( 18) 0.000002( 37) 0.000006( 56) 19 H -0.000006( 19) 0.000008( 38) 0.000007( 57) ------------------------------------------------------------------------ Internal Forces: Max 0.000011718 RMS 0.000005622 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. 142 basis functions, 268 primitive gaussians, 142 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 392.8061398786 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 142 RedAO= T NBF= 142 NBsUse= 142 1.00D-06 NBFU= 142 The nuclear repulsion energy is now 392.8061398786 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) = -365.247949326 A.U. after 10 cycles Convg = 0.2980D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 142 NBasis= 142 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 142 NOA= 31 NOB= 31 NVA= 111 NVB= 111 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.86D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 68.82 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.09147 -14.34870 -10.27341 -10.23351 -10.19922 Alpha occ. eigenvalues -- -10.19565 -10.19268 -10.18738 -1.01330 -0.90934 Alpha occ. eigenvalues -- -0.81131 -0.76513 -0.69401 -0.65725 -0.57571 Alpha occ. eigenvalues -- -0.56202 -0.50668 -0.47641 -0.46648 -0.44394 Alpha occ. eigenvalues -- -0.43486 -0.41027 -0.40090 -0.37688 -0.37069 Alpha occ. eigenvalues -- -0.36232 -0.33851 -0.33099 -0.32269 -0.23738 Alpha occ. eigenvalues -- -0.23041 Alpha virt. eigenvalues -- 0.03768 0.06581 0.09916 0.10645 0.12554 Alpha virt. eigenvalues -- 0.12891 0.13879 0.15107 0.17014 0.17387 Alpha virt. eigenvalues -- 0.18466 0.19610 0.20307 0.22467 0.23149 Alpha virt. eigenvalues -- 0.25085 0.26795 0.29958 0.34109 0.41629 Alpha virt. eigenvalues -- 0.49136 0.51222 0.51684 0.52856 0.55893 Alpha virt. eigenvalues -- 0.56733 0.59858 0.60985 0.64523 0.66150 Alpha virt. eigenvalues -- 0.68271 0.68959 0.70170 0.73226 0.75772 Alpha virt. eigenvalues -- 0.77292 0.79789 0.81889 0.83332 0.84303 Alpha virt. eigenvalues -- 0.86717 0.88519 0.88619 0.89210 0.91257 Alpha virt. eigenvalues -- 0.92831 0.93953 0.95535 0.96391 0.97307 Alpha virt. eigenvalues -- 0.98787 1.02669 1.03477 1.09436 1.11387 Alpha virt. eigenvalues -- 1.16652 1.27528 1.31817 1.37209 1.40872 Alpha virt. eigenvalues -- 1.44396 1.48096 1.53203 1.55246 1.62125 Alpha virt. eigenvalues -- 1.65199 1.69181 1.74433 1.76617 1.79476 Alpha virt. eigenvalues -- 1.82247 1.83366 1.87247 1.90758 1.92178 Alpha virt. eigenvalues -- 1.94824 1.95485 1.97510 2.00240 2.01704 Alpha virt. eigenvalues -- 2.04452 2.12346 2.14013 2.18826 2.21811 Alpha virt. eigenvalues -- 2.25082 2.30609 2.32397 2.37037 2.38779 Alpha virt. eigenvalues -- 2.41114 2.45472 2.50194 2.53475 2.54436 Alpha virt. eigenvalues -- 2.61674 2.63745 2.67306 2.73176 2.74638 Alpha virt. eigenvalues -- 2.94734 3.02054 3.13413 3.90823 4.03359 Alpha virt. eigenvalues -- 4.12337 4.26451 4.35498 4.44303 4.59428 Alpha virt. eigenvalues -- 4.61095 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.293442 0.596444 0.338157 -0.026039 -0.016635 -0.026210 2 O 0.596444 8.072090 -0.083145 0.000468 0.002322 0.004132 3 C 0.338157 -0.083145 5.307829 0.356560 0.305661 0.358767 4 H -0.026039 0.000468 0.356560 0.570251 -0.040343 -0.025823 5 C -0.016635 0.002322 0.305661 -0.040343 5.055012 -0.028676 6 H -0.026210 0.004132 0.358767 -0.025823 -0.028676 0.536372 7 H 0.002668 -0.000086 -0.028062 -0.001106 0.368148 -0.006381 8 H -0.004234 0.000167 -0.047055 0.005346 0.379813 -0.000110 9 N 0.291562 -0.098469 -0.125106 0.001184 0.007650 0.004510 10 H -0.008154 0.010823 0.009209 -0.000221 -0.000423 -0.000236 11 C -0.013078 0.003921 0.001221 0.000437 -0.006265 -0.000126 12 H -0.002321 -0.000016 0.001363 -0.000036 -0.001790 0.000048 13 H 0.002165 -0.000090 -0.000441 0.000022 0.000332 0.000004 14 C -0.002211 0.000022 -0.043904 -0.005167 0.374044 0.004149 15 H -0.000228 0.000000 -0.003562 0.003471 -0.034752 -0.000096 16 H 0.000029 0.000001 0.004642 0.000101 -0.035802 -0.000137 17 C -0.001685 -0.000130 -0.001292 -0.001304 -0.053207 -0.000022 18 H -0.000322 -0.000118 0.003665 0.000967 -0.004066 0.000037 19 H 0.000028 0.000000 0.000092 -0.000051 0.004893 -0.000001 7 8 9 10 11 12 1 C 0.002668 -0.004234 0.291562 -0.008154 -0.013078 -0.002321 2 O -0.000086 0.000167 -0.098469 0.010823 0.003921 -0.000016 3 C -0.028062 -0.047055 -0.125106 0.009209 0.001221 0.001363 4 H -0.001106 0.005346 0.001184 -0.000221 0.000437 -0.000036 5 C 0.368148 0.379813 0.007650 -0.000423 -0.006265 -0.001790 6 H -0.006381 -0.000110 0.004510 -0.000236 -0.000126 0.000048 7 H 0.593598 -0.036172 -0.000016 0.000011 -0.000078 -0.000153 8 H -0.036172 0.593337 0.001256 -0.000139 0.003915 0.000718 9 N -0.000016 0.001256 7.105870 0.280805 0.251959 -0.048542 10 H 0.000011 -0.000139 0.280805 0.407617 -0.028731 0.001468 11 C -0.000078 0.003915 0.251959 -0.028731 4.902283 0.372209 12 H -0.000153 0.000718 -0.048542 0.001468 0.372209 0.625680 13 H -0.000002 0.000027 -0.035820 -0.006978 0.375995 -0.045485 14 C -0.031937 -0.037827 -0.001151 -0.000189 -0.042755 -0.005124 15 H -0.006670 0.005480 -0.000027 0.000004 0.005157 0.000096 16 H -0.000323 -0.006148 -0.000090 -0.000002 -0.003473 0.003205 17 C 0.005481 -0.005552 -0.049596 0.003803 0.367972 -0.053205 18 H -0.000103 -0.000082 0.001249 0.000107 -0.041094 0.006186 19 H -0.000157 -0.000059 0.004235 -0.000143 -0.031938 0.002046 13 14 15 16 17 18 1 C 0.002165 -0.002211 -0.000228 0.000029 -0.001685 -0.000322 2 O -0.000090 0.000022 0.000000 0.000001 -0.000130 -0.000118 3 C -0.000441 -0.043904 -0.003562 0.004642 -0.001292 0.003665 4 H 0.000022 -0.005167 0.003471 0.000101 -0.001304 0.000967 5 C 0.000332 0.374044 -0.034752 -0.035802 -0.053207 -0.004066 6 H 0.000004 0.004149 -0.000096 -0.000137 -0.000022 0.000037 7 H -0.000002 -0.031937 -0.006670 -0.000323 0.005481 -0.000103 8 H 0.000027 -0.037827 0.005480 -0.006148 -0.005552 -0.000082 9 N -0.035820 -0.001151 -0.000027 -0.000090 -0.049596 0.001249 10 H -0.006978 -0.000189 0.000004 -0.000002 0.003803 0.000107 11 C 0.375995 -0.042755 0.005157 -0.003473 0.367972 -0.041094 12 H -0.045485 -0.005124 0.000096 0.003205 -0.053205 0.006186 13 H 0.591703 0.004607 -0.000163 -0.000115 -0.024891 -0.002511 14 C 0.004607 4.999637 0.371999 0.369914 0.374431 -0.036132 15 H -0.000163 0.371999 0.606095 -0.037555 -0.037201 -0.006591 16 H -0.000115 0.369914 -0.037555 0.615259 -0.036457 0.005325 17 C -0.024891 0.374431 -0.037201 -0.036457 5.054647 0.369168 18 H -0.002511 -0.036132 -0.006591 0.005325 0.369168 0.582558 19 H -0.006459 -0.033136 0.000478 -0.007071 0.362127 -0.031306 19 1 C 0.000028 2 O 0.000000 3 C 0.000092 4 H -0.000051 5 C 0.004893 6 H -0.000001 7 H -0.000157 8 H -0.000059 9 N 0.004235 10 H -0.000143 11 C -0.031938 12 H 0.002046 13 H -0.006459 14 C -0.033136 15 H 0.000478 16 H -0.007071 17 C 0.362127 18 H -0.031306 19 H 0.601528 Mulliken atomic charges: 1 1 C 0.576622 2 O -0.508335 3 C -0.354597 4 H 0.161283 5 C -0.275914 6 H 0.179798 7 H 0.141342 8 H 0.147317 9 N -0.591463 10 H 0.331368 11 C -0.117531 12 H 0.143654 13 H 0.148102 14 C -0.259271 15 H 0.134064 16 H 0.128697 17 C -0.273089 18 H 0.153062 19 H 0.134893 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.576622 2 O -0.508335 3 C -0.013516 4 H 0.000000 5 C 0.012745 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 N -0.260095 10 H 0.000000 11 C 0.174224 12 H 0.000000 13 H 0.000000 14 C 0.003490 15 H 0.000000 16 H 0.000000 17 C 0.014865 18 H 0.000000 19 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.027218 2 O -0.801191 3 C 0.003262 4 H -0.017730 5 C 0.107619 6 H -0.001033 7 H -0.050470 8 H -0.038629 9 N -0.669276 10 H 0.158939 11 C 0.408165 12 H -0.086344 13 H -0.050251 14 C 0.128908 15 H -0.056881 16 H -0.062050 17 C 0.081378 18 H -0.029998 19 H -0.051635 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.027218 2 O -0.801191 3 C -0.015501 4 H 0.000000 5 C 0.018520 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 N -0.510337 10 H 0.000000 11 C 0.271570 12 H 0.000000 13 H 0.000000 14 C 0.009977 15 H 0.000000 16 H 0.000000 17 C -0.000255 18 H 0.000000 19 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 972.9165 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.4776 Y= 1.0373 Z= -0.3313 Tot= 3.6441 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.6455 YY= -43.5796 ZZ= -48.4879 XY= -1.3242 XZ= 1.0445 YZ= -0.7957 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.0745 YY= 6.9914 ZZ= 2.0831 XY= -1.3242 XZ= 1.0445 YZ= -0.7957 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 23.3771 YYY= 9.5669 ZZZ= 0.9589 XYY= -8.1238 XXY= 6.5202 XXZ= -3.1193 XZZ= -3.2530 YZZ= -0.0582 YYZ= -1.4066 XYZ= 0.4620 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -797.7310 YYYY= -401.5738 ZZZZ= -121.4746 XXXY= -8.7413 XXXZ= 6.2864 YYYX= -8.4488 YYYZ= -2.7851 ZZZX= -1.7080 ZZZY= -2.3860 XXYY= -177.7276 XXZZ= -136.7657 YYZZ= -94.4433 XXYZ= -1.4333 YYXZ= 3.0825 ZZXY= -0.5474 N-N= 3.928061398786D+02 E-N=-1.634676743529D+03 KE= 3.617697390722D+02 Exact polarizability: 79.355 3.173 72.341 -1.302 -1.897 54.760 Approx polarizability: 112.396 7.879 97.029 -3.908 -4.399 82.031 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002848238 -0.000869500 0.000173270 2 8 0.002617552 -0.000033928 -0.000092151 3 6 0.000031361 -0.000189553 0.000115240 4 1 -0.000037959 -0.000068512 0.000006810 5 6 -0.000231600 -0.000013291 -0.000009374 6 1 0.000105377 0.000084407 -0.000009031 7 1 0.000062188 -0.000085930 -0.000028905 8 1 0.000045994 0.000032176 0.000046325 9 7 0.001252375 0.001196173 -0.000118469 10 1 -0.000132167 0.000061623 -0.000016754 11 6 -0.001221861 -0.000248144 0.000110732 12 1 0.000230011 -0.000000206 -0.000170695 13 1 0.000038030 0.000038224 0.000013716 14 6 -0.000238109 0.000005815 0.000037508 15 1 0.000027329 -0.000119495 0.000177496 16 1 0.000224216 0.000097899 -0.000218710 17 6 -0.000136779 0.000011868 0.000036236 18 1 -0.000032562 -0.000056631 -0.000112551 19 1 0.000244840 0.000157007 0.000059306 ------------------------------------------------------------------- Cartesian Forces: Max 0.002848238 RMS 0.000605965 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. 142 basis functions, 268 primitive gaussians, 142 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 392.8061398786 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 142 RedAO= T NBF= 142 NBsUse= 142 1.00D-06 NBFU= 142 The nuclear repulsion energy is now 392.8061398786 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) = -365.253686094 A.U. after 10 cycles Convg = 0.2893D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 142 NBasis= 142 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 142 NOA= 31 NOB= 31 NVA= 111 NVB= 111 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.34D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 68.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.09839 -14.35274 -10.27898 -10.23011 -10.19125 Alpha occ. eigenvalues -- -10.18924 -10.18837 -10.18575 -1.02010 -0.91218 Alpha occ. eigenvalues -- -0.80629 -0.76303 -0.69125 -0.65470 -0.57124 Alpha occ. eigenvalues -- -0.56246 -0.50452 -0.47412 -0.46437 -0.44244 Alpha occ. eigenvalues -- -0.43140 -0.41174 -0.39910 -0.37492 -0.37036 Alpha occ. eigenvalues -- -0.36254 -0.33300 -0.32491 -0.32072 -0.24186 Alpha occ. eigenvalues -- -0.23756 Alpha virt. eigenvalues -- 0.03324 0.06955 0.10126 0.11012 0.13017 Alpha virt. eigenvalues -- 0.13539 0.14430 0.15757 0.17463 0.17616 Alpha virt. eigenvalues -- 0.18991 0.20103 0.20444 0.22869 0.23645 Alpha virt. eigenvalues -- 0.25578 0.26796 0.30378 0.33734 0.41376 Alpha virt. eigenvalues -- 0.49287 0.51638 0.51972 0.53460 0.56279 Alpha virt. eigenvalues -- 0.57023 0.59853 0.61320 0.64952 0.66430 Alpha virt. eigenvalues -- 0.68273 0.69143 0.69745 0.73591 0.75826 Alpha virt. eigenvalues -- 0.77245 0.79932 0.82366 0.83908 0.84427 Alpha virt. eigenvalues -- 0.87295 0.87948 0.88466 0.89423 0.91462 Alpha virt. eigenvalues -- 0.93003 0.94561 0.95949 0.96790 0.97465 Alpha virt. eigenvalues -- 0.99175 1.02936 1.03420 1.08903 1.10536 Alpha virt. eigenvalues -- 1.16778 1.27548 1.31582 1.37080 1.41034 Alpha virt. eigenvalues -- 1.44586 1.48060 1.53195 1.55509 1.62352 Alpha virt. eigenvalues -- 1.65316 1.69475 1.74303 1.76712 1.79506 Alpha virt. eigenvalues -- 1.82237 1.83120 1.87532 1.90786 1.91696 Alpha virt. eigenvalues -- 1.94897 1.95670 1.97505 2.00404 2.01767 Alpha virt. eigenvalues -- 2.04627 2.12483 2.14175 2.19017 2.22180 Alpha virt. eigenvalues -- 2.25283 2.30855 2.32555 2.37311 2.39036 Alpha virt. eigenvalues -- 2.41710 2.45681 2.50377 2.53325 2.54379 Alpha virt. eigenvalues -- 2.61953 2.63215 2.67453 2.73683 2.74828 Alpha virt. eigenvalues -- 2.94129 3.01421 3.12914 3.90563 4.02573 Alpha virt. eigenvalues -- 4.12769 4.26600 4.35914 4.44698 4.59476 Alpha virt. eigenvalues -- 4.61273 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.289948 0.594259 0.341894 -0.026530 -0.017275 -0.027631 2 O 0.594259 8.096087 -0.084014 0.000612 0.002319 0.004073 3 C 0.341894 -0.084014 5.301471 0.356421 0.307273 0.356837 4 H -0.026530 0.000612 0.356421 0.567987 -0.038372 -0.026824 5 C -0.017275 0.002319 0.307273 -0.038372 5.053716 -0.029147 6 H -0.027631 0.004073 0.356837 -0.026824 -0.029147 0.552632 7 H 0.002791 -0.000086 -0.028338 -0.001153 0.369533 -0.006323 8 H -0.004357 0.000162 -0.048594 0.005374 0.379522 -0.000134 9 N 0.299317 -0.099321 -0.121543 0.000859 0.007319 0.004636 10 H -0.009452 0.011057 0.009332 -0.000225 -0.000446 -0.000251 11 C -0.013451 0.003819 0.000994 0.000482 -0.006434 -0.000127 12 H -0.002445 -0.000017 0.001397 -0.000035 -0.001744 0.000046 13 H 0.002308 -0.000090 -0.000433 0.000021 0.000332 0.000004 14 C -0.002154 0.000021 -0.043665 -0.005025 0.374613 0.004137 15 H -0.000224 0.000000 -0.003759 0.003471 -0.034955 -0.000103 16 H 0.000040 0.000001 0.004627 0.000091 -0.035470 -0.000137 17 C -0.002038 -0.000136 -0.001664 -0.001144 -0.053847 0.000002 18 H -0.000200 -0.000116 0.003679 0.000938 -0.004134 0.000039 19 H 0.000029 0.000000 0.000079 -0.000055 0.004807 -0.000001 7 8 9 10 11 12 1 C 0.002791 -0.004357 0.299317 -0.009452 -0.013451 -0.002445 2 O -0.000086 0.000162 -0.099321 0.011057 0.003819 -0.000017 3 C -0.028338 -0.048594 -0.121543 0.009332 0.000994 0.001397 4 H -0.001153 0.005374 0.000859 -0.000225 0.000482 -0.000035 5 C 0.369533 0.379522 0.007319 -0.000446 -0.006434 -0.001744 6 H -0.006323 -0.000134 0.004636 -0.000251 -0.000127 0.000046 7 H 0.585375 -0.035932 -0.000005 0.000011 -0.000075 -0.000147 8 H -0.035932 0.597363 0.001020 -0.000136 0.004025 0.000750 9 N -0.000005 0.001020 7.100832 0.279264 0.246035 -0.048210 10 H 0.000011 -0.000136 0.279264 0.419241 -0.028943 0.001473 11 C -0.000075 0.004025 0.246035 -0.028943 4.913848 0.374295 12 H -0.000147 0.000750 -0.048210 0.001473 0.374295 0.613067 13 H -0.000002 0.000021 -0.036133 -0.007155 0.376404 -0.044245 14 C -0.030890 -0.037287 -0.001168 -0.000187 -0.043097 -0.004903 15 H -0.006459 0.005388 -0.000027 0.000004 0.005139 0.000084 16 H -0.000409 -0.006049 -0.000094 -0.000001 -0.003463 0.003129 17 C 0.005390 -0.005495 -0.048465 0.003847 0.367356 -0.050692 18 H -0.000108 -0.000082 0.000634 0.000109 -0.042851 0.006126 19 H -0.000147 -0.000062 0.004112 -0.000143 -0.031454 0.001721 13 14 15 16 17 18 1 C 0.002308 -0.002154 -0.000224 0.000040 -0.002038 -0.000200 2 O -0.000090 0.000021 0.000000 0.000001 -0.000136 -0.000116 3 C -0.000433 -0.043665 -0.003759 0.004627 -0.001664 0.003679 4 H 0.000021 -0.005025 0.003471 0.000091 -0.001144 0.000938 5 C 0.000332 0.374613 -0.034955 -0.035470 -0.053847 -0.004134 6 H 0.000004 0.004137 -0.000103 -0.000137 0.000002 0.000039 7 H -0.000002 -0.030890 -0.006459 -0.000409 0.005390 -0.000108 8 H 0.000021 -0.037287 0.005388 -0.006049 -0.005495 -0.000082 9 N -0.036133 -0.001168 -0.000027 -0.000094 -0.048465 0.000634 10 H -0.007155 -0.000187 0.000004 -0.000001 0.003847 0.000109 11 C 0.376404 -0.043097 0.005139 -0.003463 0.367356 -0.042851 12 H -0.044245 -0.004903 0.000084 0.003129 -0.050692 0.006126 13 H 0.588781 0.004496 -0.000158 -0.000112 -0.025236 -0.002437 14 C 0.004496 4.991224 0.374784 0.374224 0.375385 -0.036324 15 H -0.000158 0.374784 0.591008 -0.034980 -0.036685 -0.006535 16 H -0.000112 0.374224 -0.034980 0.591755 -0.035655 0.005190 17 C -0.025236 0.375385 -0.036685 -0.035655 5.049125 0.368890 18 H -0.002437 -0.036324 -0.006535 0.005190 0.368890 0.589798 19 H -0.006184 -0.031611 0.000307 -0.006733 0.367318 -0.030504 19 1 C 0.000029 2 O 0.000000 3 C 0.000079 4 H -0.000055 5 C 0.004807 6 H -0.000001 7 H -0.000147 8 H -0.000062 9 N 0.004112 10 H -0.000143 11 C -0.031454 12 H 0.001721 13 H -0.006184 14 C -0.031611 15 H 0.000307 16 H -0.006733 17 C 0.367318 18 H -0.030504 19 H 0.576320 Mulliken atomic charges: 1 1 C 0.575172 2 O -0.528632 3 C -0.351993 4 H 0.163106 5 C -0.277612 6 H 0.168271 7 H 0.146972 8 H 0.144501 9 N -0.589061 10 H 0.322600 11 C -0.122501 12 H 0.150350 13 H 0.149820 14 C -0.262571 15 H 0.143701 16 H 0.144046 17 C -0.276258 18 H 0.147888 19 H 0.152200 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.575172 2 O -0.528632 3 C -0.020615 4 H 0.000000 5 C 0.013860 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 N -0.266462 10 H 0.000000 11 C 0.177670 12 H 0.000000 13 H 0.000000 14 C 0.025175 15 H 0.000000 16 H 0.000000 17 C 0.023831 18 H 0.000000 19 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.029676 2 O -0.828445 3 C 0.005860 4 H -0.016369 5 C 0.107781 6 H -0.011080 7 H -0.045289 8 H -0.040426 9 N -0.662015 10 H 0.149414 11 C 0.401601 12 H -0.078054 13 H -0.048307 14 C 0.121723 15 H -0.047357 16 H -0.048018 17 C 0.078749 18 H -0.033321 19 H -0.036124 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.029676 2 O -0.828445 3 C -0.021589 4 H 0.000000 5 C 0.022066 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 N -0.512601 10 H 0.000000 11 C 0.275241 12 H 0.000000 13 H 0.000000 14 C 0.026348 15 H 0.000000 16 H 0.000000 17 C 0.009304 18 H 0.000000 19 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 972.6663 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.2379 Y= 1.0677 Z= -0.3436 Tot= 4.3838 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.4800 YY= -43.4941 ZZ= -48.4024 XY= -1.3756 XZ= 1.0687 YZ= -0.7981 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.0211 YY= 6.9647 ZZ= 2.0564 XY= -1.3756 XZ= 1.0687 YZ= -0.7981 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 29.5713 YYY= 9.6680 ZZZ= 0.8860 XYY= -6.6636 XXY= 6.6616 XXZ= -3.1355 XZZ= -2.6126 YZZ= -0.0428 YYZ= -1.3639 XYZ= 0.4861 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -795.7911 YYYY= -401.1695 ZZZZ= -121.2244 XXXY= -8.9328 XXXZ= 6.9042 YYYX= -8.6793 YYYZ= -2.6430 ZZZX= -1.7344 ZZZY= -2.5565 XXYY= -176.6583 XXZZ= -135.9116 YYZZ= -94.1874 XXYZ= -1.0677 YYXZ= 3.0701 ZZXY= -0.6096 N-N= 3.928061398786D+02 E-N=-1.634749670745D+03 KE= 3.617730529637D+02 Exact polarizability: 78.943 3.152 72.407 -1.252 -1.918 54.635 Approx polarizability: 111.473 7.880 97.263 -3.806 -4.457 81.854 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002857598 0.000843344 -0.000186452 2 8 -0.002665995 0.000011514 0.000084031 3 6 -0.000023705 0.000184903 -0.000113996 4 1 0.000046503 0.000051273 -0.000013540 5 6 0.000250393 0.000016489 -0.000005401 6 1 -0.000101656 -0.000104554 -0.000013877 7 1 -0.000033360 0.000091790 0.000024141 8 1 -0.000036951 -0.000023266 -0.000052665 9 7 -0.001252389 -0.001204899 0.000120176 10 1 0.000099117 -0.000059945 0.000018031 11 6 0.001209416 0.000257528 -0.000100643 12 1 -0.000226418 0.000005514 0.000172248 13 1 -0.000057457 -0.000034092 -0.000002251 14 6 0.000237650 0.000009084 -0.000027196 15 1 -0.000013327 0.000127397 -0.000167809 16 1 -0.000194444 -0.000076497 0.000218481 17 6 0.000120722 -0.000014851 -0.000029829 18 1 0.000017082 0.000054979 0.000120061 19 1 -0.000232779 -0.000135711 -0.000043513 ------------------------------------------------------------------- Cartesian Forces: Max 0.002857598 RMS 0.000609180 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. 142 basis functions, 268 primitive gaussians, 142 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 392.8061398786 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 142 RedAO= T NBF= 142 NBsUse= 142 1.00D-06 NBFU= 142 The nuclear repulsion energy is now 392.8061398786 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) = -365.250023079 A.U. after 9 cycles Convg = 0.7793D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 142 NBasis= 142 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 142 NOA= 31 NOB= 31 NVA= 111 NVB= 111 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.46D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 68.74 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.09524 -14.35264 -10.27628 -10.23524 -10.19691 Alpha occ. eigenvalues -- -10.18913 -10.18720 -10.18533 -1.01711 -0.91258 Alpha occ. eigenvalues -- -0.80768 -0.76403 -0.69227 -0.65614 -0.57218 Alpha occ. eigenvalues -- -0.56335 -0.50750 -0.47509 -0.46536 -0.44228 Alpha occ. eigenvalues -- -0.43280 -0.41084 -0.39986 -0.37579 -0.37026 Alpha occ. eigenvalues -- -0.36213 -0.33531 -0.32628 -0.32064 -0.24125 Alpha occ. eigenvalues -- -0.23394 Alpha virt. eigenvalues -- 0.03567 0.06558 0.09947 0.10754 0.12852 Alpha virt. eigenvalues -- 0.13246 0.14284 0.15545 0.17053 0.17535 Alpha virt. eigenvalues -- 0.18665 0.19787 0.20626 0.22747 0.23365 Alpha virt. eigenvalues -- 0.25443 0.26966 0.30267 0.33899 0.41532 Alpha virt. eigenvalues -- 0.49152 0.51392 0.51860 0.53075 0.56209 Alpha virt. eigenvalues -- 0.56968 0.59925 0.61185 0.64615 0.66282 Alpha virt. eigenvalues -- 0.68410 0.69187 0.69876 0.73542 0.75882 Alpha virt. eigenvalues -- 0.77095 0.79849 0.82033 0.83541 0.84464 Alpha virt. eigenvalues -- 0.87005 0.88355 0.88511 0.89265 0.91370 Alpha virt. eigenvalues -- 0.92757 0.94258 0.96030 0.96756 0.97433 Alpha virt. eigenvalues -- 0.99067 1.02805 1.03312 1.09183 1.10983 Alpha virt. eigenvalues -- 1.16684 1.27495 1.31628 1.37099 1.41042 Alpha virt. eigenvalues -- 1.44457 1.48135 1.53168 1.55409 1.62143 Alpha virt. eigenvalues -- 1.65368 1.69326 1.74369 1.76688 1.79490 Alpha virt. eigenvalues -- 1.82267 1.83309 1.87331 1.90836 1.91993 Alpha virt. eigenvalues -- 1.94772 1.95583 1.97432 2.00403 2.01848 Alpha virt. eigenvalues -- 2.04548 2.12342 2.14067 2.18892 2.22046 Alpha virt. eigenvalues -- 2.25308 2.30646 2.32572 2.37107 2.39022 Alpha virt. eigenvalues -- 2.41441 2.45492 2.50303 2.53510 2.54391 Alpha virt. eigenvalues -- 2.61835 2.63478 2.67344 2.73386 2.74827 Alpha virt. eigenvalues -- 2.94366 3.01734 3.13102 3.90494 4.02957 Alpha virt. eigenvalues -- 4.12664 4.26575 4.35772 4.44350 4.59639 Alpha virt. eigenvalues -- 4.61188 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.295361 0.595373 0.342224 -0.026616 -0.017114 -0.026921 2 O 0.595373 8.082500 -0.083353 0.000512 0.002330 0.003804 3 C 0.342224 -0.083353 5.299138 0.356883 0.307277 0.359827 4 H -0.026616 0.000512 0.356883 0.566237 -0.039294 -0.025508 5 C -0.017114 0.002330 0.307277 -0.039294 5.052311 -0.028657 6 H -0.026921 0.003804 0.359827 -0.025508 -0.028657 0.534041 7 H 0.002704 -0.000084 -0.027668 -0.001148 0.371356 -0.006161 8 H -0.004314 0.000162 -0.048012 0.005360 0.379075 -0.000137 9 N 0.290213 -0.098901 -0.122427 0.001009 0.007153 0.004534 10 H -0.008301 0.011470 0.009375 -0.000229 -0.000444 -0.000245 11 C -0.013125 0.003895 0.001085 0.000492 -0.006167 -0.000121 12 H -0.002383 -0.000016 0.001350 -0.000034 -0.001629 0.000046 13 H 0.002232 -0.000093 -0.000445 0.000022 0.000347 0.000004 14 C -0.002396 0.000021 -0.043730 -0.005080 0.374618 0.004099 15 H -0.000219 0.000000 -0.003589 0.003440 -0.034296 -0.000096 16 H 0.000036 0.000001 0.004616 0.000094 -0.035400 -0.000135 17 C -0.001544 -0.000132 -0.001644 -0.001304 -0.053760 -0.000012 18 H -0.000286 -0.000116 0.003660 0.000984 -0.004026 0.000034 19 H 0.000026 0.000000 0.000093 -0.000052 0.004855 -0.000001 7 8 9 10 11 12 1 C 0.002704 -0.004314 0.290213 -0.008301 -0.013125 -0.002383 2 O -0.000084 0.000162 -0.098901 0.011470 0.003895 -0.000016 3 C -0.027668 -0.048012 -0.122427 0.009375 0.001085 0.001350 4 H -0.001148 0.005360 0.001009 -0.000229 0.000492 -0.000034 5 C 0.371356 0.379075 0.007153 -0.000444 -0.006167 -0.001629 6 H -0.006161 -0.000137 0.004534 -0.000245 -0.000121 0.000046 7 H 0.575294 -0.035252 -0.000009 0.000012 -0.000085 -0.000148 8 H -0.035252 0.597508 0.001086 -0.000143 0.004047 0.000727 9 N -0.000009 0.001086 7.111000 0.277599 0.249538 -0.048461 10 H 0.000012 -0.000143 0.277599 0.420872 -0.029046 0.001499 11 C -0.000085 0.004047 0.249538 -0.029046 4.908975 0.372975 12 H -0.000148 0.000727 -0.048461 0.001499 0.372975 0.621593 13 H -0.000002 0.000029 -0.036564 -0.007296 0.373723 -0.046237 14 C -0.030996 -0.037975 -0.001026 -0.000192 -0.042861 -0.004966 15 H -0.006429 0.005389 -0.000027 0.000004 0.005158 0.000088 16 H -0.000407 -0.006083 -0.000092 -0.000002 -0.003577 0.003183 17 C 0.005398 -0.005649 -0.049309 0.003869 0.367111 -0.051613 18 H -0.000102 -0.000082 0.000938 0.000107 -0.042328 0.006179 19 H -0.000150 -0.000065 0.004244 -0.000148 -0.032215 0.001909 13 14 15 16 17 18 1 C 0.002232 -0.002396 -0.000219 0.000036 -0.001544 -0.000286 2 O -0.000093 0.000021 0.000000 0.000001 -0.000132 -0.000116 3 C -0.000445 -0.043730 -0.003589 0.004616 -0.001644 0.003660 4 H 0.000022 -0.005080 0.003440 0.000094 -0.001304 0.000984 5 C 0.000347 0.374618 -0.034296 -0.035400 -0.053760 -0.004026 6 H 0.000004 0.004099 -0.000096 -0.000135 -0.000012 0.000034 7 H -0.000002 -0.030996 -0.006429 -0.000407 0.005398 -0.000102 8 H 0.000029 -0.037975 0.005389 -0.006083 -0.005649 -0.000082 9 N -0.036564 -0.001026 -0.000027 -0.000092 -0.049309 0.000938 10 H -0.007296 -0.000192 0.000004 -0.000002 0.003869 0.000107 11 C 0.373723 -0.042861 0.005158 -0.003577 0.367111 -0.042328 12 H -0.046237 -0.004966 0.000088 0.003183 -0.051613 0.006179 13 H 0.605135 0.004583 -0.000162 -0.000118 -0.025301 -0.002507 14 C 0.004583 4.994196 0.374660 0.372230 0.374421 -0.035739 15 H -0.000162 0.374660 0.591134 -0.035754 -0.037028 -0.006549 16 H -0.000118 0.372230 -0.035754 0.603294 -0.036534 0.005266 17 C -0.025301 0.374421 -0.037028 -0.036534 5.054329 0.369112 18 H -0.002507 -0.035739 -0.006549 0.005266 0.369112 0.586844 19 H -0.006410 -0.032288 0.000388 -0.006949 0.363214 -0.031503 19 1 C 0.000026 2 O 0.000000 3 C 0.000093 4 H -0.000052 5 C 0.004855 6 H -0.000001 7 H -0.000150 8 H -0.000065 9 N 0.004244 10 H -0.000148 11 C -0.032215 12 H 0.001909 13 H -0.006410 14 C -0.032288 15 H 0.000388 16 H -0.006949 17 C 0.363214 18 H -0.031503 19 H 0.596975 Mulliken atomic charges: 1 1 C 0.575051 2 O -0.517375 3 C -0.354658 4 H 0.164233 5 C -0.278534 6 H 0.181605 7 H 0.153879 8 H 0.144329 9 N -0.590499 10 H 0.321240 11 C -0.117473 12 H 0.145939 13 H 0.139062 14 C -0.261579 15 H 0.143887 16 H 0.136330 17 C -0.273625 18 H 0.150114 19 H 0.138075 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.575051 2 O -0.517375 3 C -0.008821 4 H 0.000000 5 C 0.019673 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 N -0.269259 10 H 0.000000 11 C 0.167527 12 H 0.000000 13 H 0.000000 14 C 0.018639 15 H 0.000000 16 H 0.000000 17 C 0.014564 18 H 0.000000 19 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.028025 2 O -0.812410 3 C 0.002307 4 H -0.014609 5 C 0.105610 6 H 0.000086 7 H -0.039176 8 H -0.040205 9 N -0.665681 10 H 0.147926 11 C 0.409031 12 H -0.084366 13 H -0.058586 14 C 0.124025 15 H -0.047887 16 H -0.054647 17 C 0.081652 18 H -0.032255 19 H -0.048837 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.028025 2 O -0.812410 3 C -0.012217 4 H 0.000000 5 C 0.026228 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 N -0.517755 10 H 0.000000 11 C 0.266079 12 H 0.000000 13 H 0.000000 14 C 0.021491 15 H 0.000000 16 H 0.000000 17 C 0.000559 18 H 0.000000 19 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 972.7654 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.8431 Y= 0.7049 Z= -0.3283 Tot= 3.9210 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.5318 YY= -43.5374 ZZ= -48.4406 XY= -1.4598 XZ= 1.0376 YZ= -0.7776 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.0285 YY= 6.9659 ZZ= 2.0626 XY= -1.4598 XZ= 1.0376 YZ= -0.7776 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.3239 YYY= 7.3108 ZZZ= 0.9823 XYY= -7.3988 XXY= 5.7087 XXZ= -3.1227 XZZ= -2.9319 YZZ= -0.3337 YYZ= -1.4315 XYZ= 0.4304 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -796.6059 YYYY= -401.4721 ZZZZ= -121.3583 XXXY= -9.4741 XXXZ= 6.4955 YYYX= -9.4075 YYYZ= -2.3263 ZZZX= -1.7199 ZZZY= -2.4697 XXYY= -177.1020 XXZZ= -136.2904 YYZZ= -94.2446 XXYZ= -1.3654 YYXZ= 2.8643 ZZXY= -0.7691 N-N= 3.928061398786D+02 E-N=-1.634716417926D+03 KE= 3.617724124588D+02 Exact polarizability: 79.154 3.128 72.382 -1.266 -1.910 54.687 Approx polarizability: 111.893 7.782 97.095 -3.829 -4.409 81.927 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000524907 -0.002477796 0.000455742 2 8 0.000419742 0.001217288 -0.000131337 3 6 -0.000154120 0.000148181 -0.000108399 4 1 -0.000094861 -0.000078889 -0.000030749 5 6 0.000022379 -0.000136172 -0.000030876 6 1 0.000135355 0.000037057 0.000077770 7 1 -0.000085894 0.000308769 0.000054969 8 1 0.000026615 -0.000059294 -0.000081455 9 7 0.000416049 0.001614070 -0.000111175 10 1 -0.000014310 -0.000241593 -0.000083263 11 6 -0.000336760 -0.000461508 -0.000020817 12 1 0.000114837 -0.000072103 -0.000053565 13 1 -0.000038783 0.000344966 0.000099415 14 6 0.000021023 -0.000215498 0.000051080 15 1 -0.000049725 0.000121321 -0.000118151 16 1 0.000012518 0.000001854 0.000042823 17 6 0.000033675 -0.000171755 -0.000037802 18 1 -0.000068589 -0.000000816 -0.000004124 19 1 0.000165757 0.000121918 0.000029913 ------------------------------------------------------------------- Cartesian Forces: Max 0.002477796 RMS 0.000459428 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. 142 basis functions, 268 primitive gaussians, 142 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 392.8061398786 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 142 RedAO= T NBF= 142 NBsUse= 142 1.00D-06 NBFU= 142 The nuclear repulsion energy is now 392.8061398786 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) = -365.251588166 A.U. after 9 cycles Convg = 0.7751D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 142 NBasis= 142 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 142 NOA= 31 NOB= 31 NVA= 111 NVB= 111 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.55D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 68.74 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.09458 -14.34880 -10.27612 -10.22839 -10.19387 Alpha occ. eigenvalues -- -10.19357 -10.19226 -10.19128 -1.01628 -0.90891 Alpha occ. eigenvalues -- -0.80999 -0.76408 -0.69300 -0.65581 -0.57448 Alpha occ. eigenvalues -- -0.56141 -0.50373 -0.47549 -0.46531 -0.44401 Alpha occ. eigenvalues -- -0.43360 -0.41092 -0.40019 -0.37560 -0.37132 Alpha occ. eigenvalues -- -0.36276 -0.33612 -0.32966 -0.32295 -0.23802 Alpha occ. eigenvalues -- -0.23403 Alpha virt. eigenvalues -- 0.03530 0.06936 0.10103 0.10932 0.12653 Alpha virt. eigenvalues -- 0.13290 0.13882 0.15389 0.17375 0.17489 Alpha virt. eigenvalues -- 0.18820 0.19869 0.20176 0.22615 0.23440 Alpha virt. eigenvalues -- 0.25222 0.26620 0.30076 0.33933 0.41477 Alpha virt. eigenvalues -- 0.49276 0.51421 0.51815 0.53258 0.55986 Alpha virt. eigenvalues -- 0.56764 0.59797 0.61119 0.64868 0.66312 Alpha virt. eigenvalues -- 0.68159 0.68895 0.70018 0.73283 0.75700 Alpha virt. eigenvalues -- 0.77438 0.79868 0.82198 0.83702 0.84294 Alpha virt. eigenvalues -- 0.86971 0.88185 0.88695 0.89233 0.91337 Alpha virt. eigenvalues -- 0.93061 0.94219 0.95521 0.96413 0.97349 Alpha virt. eigenvalues -- 0.98880 1.02804 1.03573 1.09155 1.10942 Alpha virt. eigenvalues -- 1.16739 1.27582 1.31772 1.37193 1.40869 Alpha virt. eigenvalues -- 1.44522 1.48022 1.53224 1.55344 1.62335 Alpha virt. eigenvalues -- 1.65150 1.69328 1.74354 1.76659 1.79515 Alpha virt. eigenvalues -- 1.82200 1.83178 1.87440 1.90709 1.91887 Alpha virt. eigenvalues -- 1.94931 1.95581 1.97585 2.00236 2.01630 Alpha virt. eigenvalues -- 2.04520 2.12494 2.14110 2.18952 2.21946 Alpha virt. eigenvalues -- 2.25054 2.30819 2.32369 2.37246 2.38792 Alpha virt. eigenvalues -- 2.41383 2.45664 2.50261 2.53291 2.54424 Alpha virt. eigenvalues -- 2.61799 2.63495 2.67394 2.73495 2.74614 Alpha virt. eigenvalues -- 2.94503 3.01736 3.13224 3.90891 4.02976 Alpha virt. eigenvalues -- 4.12443 4.26475 4.35640 4.44645 4.59332 Alpha virt. eigenvalues -- 4.61115 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.288057 0.595444 0.337677 -0.025937 -0.016780 -0.026891 2 O 0.595444 8.085605 -0.083843 0.000569 0.002311 0.004417 3 C 0.337677 -0.083843 5.310224 0.356087 0.305831 0.355681 4 H -0.025937 0.000569 0.356087 0.571996 -0.039412 -0.027143 5 C -0.016780 0.002311 0.305831 -0.039412 5.056291 -0.029164 6 H -0.026891 0.004417 0.355681 -0.027143 -0.029164 0.555047 7 H 0.002756 -0.000088 -0.028737 -0.001109 0.366085 -0.006549 8 H -0.004273 0.000167 -0.047637 0.005358 0.380279 -0.000107 9 N 0.300559 -0.098911 -0.124180 0.001032 0.007813 0.004611 10 H -0.009254 0.010431 0.009168 -0.000217 -0.000425 -0.000243 11 C -0.013395 0.003845 0.001118 0.000427 -0.006517 -0.000131 12 H -0.002384 -0.000017 0.001409 -0.000038 -0.001900 0.000049 13 H 0.002239 -0.000088 -0.000429 0.000021 0.000318 0.000004 14 C -0.001975 0.000022 -0.043824 -0.005116 0.374137 0.004188 15 H -0.000233 0.000000 -0.003741 0.003500 -0.035417 -0.000103 16 H 0.000033 0.000001 0.004656 0.000097 -0.035890 -0.000139 17 C -0.002185 -0.000134 -0.001317 -0.001140 -0.053297 -0.000008 18 H -0.000236 -0.000118 0.003689 0.000918 -0.004176 0.000043 19 H 0.000031 0.000000 0.000079 -0.000054 0.004845 -0.000001 7 8 9 10 11 12 1 C 0.002756 -0.004273 0.300559 -0.009254 -0.013395 -0.002384 2 O -0.000088 0.000167 -0.098911 0.010431 0.003845 -0.000017 3 C -0.028737 -0.047637 -0.124180 0.009168 0.001118 0.001409 4 H -0.001109 0.005358 0.001032 -0.000217 0.000427 -0.000038 5 C 0.366085 0.380279 0.007813 -0.000425 -0.006517 -0.001900 6 H -0.006549 -0.000107 0.004611 -0.000243 -0.000131 0.000049 7 H 0.604010 -0.036853 -0.000011 0.000011 -0.000068 -0.000151 8 H -0.036853 0.593167 0.001187 -0.000132 0.003902 0.000743 9 N -0.000011 0.001187 7.095815 0.282343 0.248548 -0.048297 10 H 0.000011 -0.000132 0.282343 0.406082 -0.028619 0.001441 11 C -0.000068 0.003902 0.248548 -0.028619 4.907078 0.373628 12 H -0.000151 0.000743 -0.048297 0.001441 0.373628 0.617016 13 H -0.000002 0.000020 -0.035392 -0.006843 0.378422 -0.043498 14 C -0.031822 -0.037143 -0.001298 -0.000184 -0.042996 -0.005053 15 H -0.006698 0.005479 -0.000028 0.000004 0.005139 0.000092 16 H -0.000324 -0.006116 -0.000092 -0.000001 -0.003362 0.003150 17 C 0.005470 -0.005397 -0.048728 0.003782 0.368260 -0.052262 18 H -0.000109 -0.000081 0.000937 0.000109 -0.041615 0.006130 19 H -0.000154 -0.000056 0.004104 -0.000138 -0.031197 0.001849 13 14 15 16 17 18 1 C 0.002239 -0.001975 -0.000233 0.000033 -0.002185 -0.000236 2 O -0.000088 0.000022 0.000000 0.000001 -0.000134 -0.000118 3 C -0.000429 -0.043824 -0.003741 0.004656 -0.001317 0.003689 4 H 0.000021 -0.005116 0.003500 0.000097 -0.001140 0.000918 5 C 0.000318 0.374137 -0.035417 -0.035890 -0.053297 -0.004176 6 H 0.000004 0.004188 -0.000103 -0.000139 -0.000008 0.000043 7 H -0.000002 -0.031822 -0.006698 -0.000324 0.005470 -0.000109 8 H 0.000020 -0.037143 0.005479 -0.006116 -0.005397 -0.000081 9 N -0.035392 -0.001298 -0.000028 -0.000092 -0.048728 0.000937 10 H -0.006843 -0.000184 0.000004 -0.000001 0.003782 0.000109 11 C 0.378422 -0.042996 0.005139 -0.003362 0.368260 -0.041615 12 H -0.043498 -0.005053 0.000092 0.003150 -0.052262 0.006130 13 H 0.575725 0.004518 -0.000159 -0.000109 -0.024835 -0.002438 14 C 0.004518 4.996606 0.372116 0.372090 0.375173 -0.036710 15 H -0.000159 0.372116 0.605962 -0.036765 -0.036843 -0.006579 16 H -0.000109 0.372090 -0.036765 0.603464 -0.035571 0.005249 17 C -0.024835 0.375173 -0.036843 -0.035571 5.049448 0.368980 18 H -0.002438 -0.036710 -0.006579 0.005249 0.368980 0.585483 19 H -0.006228 -0.032434 0.000394 -0.006854 0.366368 -0.030322 19 1 C 0.000031 2 O 0.000000 3 C 0.000079 4 H -0.000054 5 C 0.004845 6 H -0.000001 7 H -0.000154 8 H -0.000056 9 N 0.004104 10 H -0.000138 11 C -0.031197 12 H 0.001849 13 H -0.006228 14 C -0.032434 15 H 0.000394 16 H -0.006854 17 C 0.366368 18 H -0.030322 19 H 0.580698 Mulliken atomic charges: 1 1 C 0.576748 2 O -0.519613 3 C -0.351911 4 H 0.160159 5 C -0.274932 6 H 0.166440 7 H 0.134342 8 H 0.147495 9 N -0.590013 10 H 0.332684 11 C -0.122467 12 H 0.148093 13 H 0.158755 14 C -0.260296 15 H 0.133880 16 H 0.136483 17 C -0.275765 18 H 0.150848 19 H 0.149070 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.576748 2 O -0.519613 3 C -0.025312 4 H 0.000000 5 C 0.006905 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 N -0.257329 10 H 0.000000 11 C 0.184380 12 H 0.000000 13 H 0.000000 14 C 0.010068 15 H 0.000000 16 H 0.000000 17 C 0.024154 18 H 0.000000 19 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.028814 2 O -0.817275 3 C 0.006847 4 H -0.019494 5 C 0.109885 6 H -0.012194 7 H -0.056674 8 H -0.038844 9 N -0.665585 10 H 0.160394 11 C 0.400836 12 H -0.079966 13 H -0.040078 14 C 0.126532 15 H -0.056344 16 H -0.055346 17 C 0.078409 18 H -0.031053 19 H -0.038864 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.028814 2 O -0.817275 3 C -0.024840 4 H 0.000000 5 C 0.014367 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 N -0.505191 10 H 0.000000 11 C 0.280792 12 H 0.000000 13 H 0.000000 14 C 0.014842 15 H 0.000000 16 H 0.000000 17 C 0.008491 18 H 0.000000 19 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 972.8188 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.8735 Y= 1.4002 Z= -0.3466 Tot= 4.1334 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.5920 YY= -43.5407 ZZ= -48.4490 XY= -1.2391 XZ= 1.0751 YZ= -0.8166 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.0648 YY= 6.9866 ZZ= 2.0782 XY= -1.2391 XZ= 1.0751 YZ= -0.8166 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.6376 YYY= 11.9229 ZZZ= 0.8622 XYY= -7.3890 XXY= 7.4741 XXZ= -3.1330 XZZ= -2.9317 YZZ= 0.2333 YYZ= -1.3378 XYZ= 0.5173 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -796.8787 YYYY= -401.3355 ZZZZ= -121.3368 XXXY= -8.1944 XXXZ= 6.6911 YYYX= -7.7155 YYYZ= -3.1066 ZZZX= -1.7239 ZZZY= -2.4739 XXYY= -177.2880 XXZZ= -136.3821 YYZZ= -94.3885 XXYZ= -1.1346 YYXZ= 3.2889 ZZXY= -0.3865 N-N= 3.928061398786D+02 E-N=-1.634709790946D+03 KE= 3.617703797305D+02 Exact polarizability: 79.134 3.194 72.377 -1.287 -1.905 54.706 Approx polarizability: 111.953 7.974 97.219 -3.882 -4.446 81.954 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000513738 0.002454520 -0.000469017 2 8 -0.000423836 -0.001244572 0.000123636 3 6 0.000178622 -0.000157847 0.000108136 4 1 0.000098153 0.000058182 0.000025183 5 6 -0.000016787 0.000162208 0.000024063 6 1 -0.000128380 -0.000068214 -0.000101311 7 1 0.000114747 -0.000333359 -0.000064547 8 1 -0.000013292 0.000066657 0.000075342 9 7 -0.000411312 -0.001621516 0.000111622 10 1 -0.000018162 0.000253378 0.000083008 11 6 0.000331495 0.000444978 0.000023630 12 1 -0.000121836 0.000084360 0.000059830 13 1 0.000020881 -0.000305938 -0.000085357 14 6 -0.000008988 0.000222234 -0.000053455 15 1 0.000054455 -0.000118781 0.000128253 16 1 -0.000005333 0.000020333 -0.000034608 17 6 -0.000047528 0.000183534 0.000051290 18 1 0.000056285 -0.000003296 0.000010895 19 1 -0.000172923 -0.000096861 -0.000016593 ------------------------------------------------------------------- Cartesian Forces: Max 0.002454520 RMS 0.000459186 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. 142 basis functions, 268 primitive gaussians, 142 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 392.8061398786 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 142 RedAO= T NBF= 142 NBsUse= 142 1.00D-06 NBFU= 142 The nuclear repulsion energy is now 392.8061398786 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) = -365.251024983 A.U. after 9 cycles Convg = 0.4717D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 142 NBasis= 142 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 142 NOA= 31 NOB= 31 NVA= 111 NVB= 111 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.50D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 68.73 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.09494 -14.35044 -10.27623 -10.23118 -10.19654 Alpha occ. eigenvalues -- -10.19087 -10.18932 -10.18877 -1.01672 -0.91050 Alpha occ. eigenvalues -- -0.80875 -0.76423 -0.69263 -0.65583 -0.57331 Alpha occ. eigenvalues -- -0.56237 -0.50543 -0.47498 -0.46528 -0.44299 Alpha occ. eigenvalues -- -0.43330 -0.41084 -0.40029 -0.37600 -0.37046 Alpha occ. eigenvalues -- -0.36280 -0.33587 -0.32793 -0.32192 -0.23938 Alpha occ. eigenvalues -- -0.23408 Alpha virt. eigenvalues -- 0.03550 0.06800 0.09884 0.11013 0.12845 Alpha virt. eigenvalues -- 0.13253 0.14006 0.15456 0.17323 0.17389 Alpha virt. eigenvalues -- 0.18861 0.19794 0.20409 0.22624 0.23367 Alpha virt. eigenvalues -- 0.25330 0.26790 0.30178 0.33934 0.41528 Alpha virt. eigenvalues -- 0.49231 0.51391 0.51868 0.53122 0.56126 Alpha virt. eigenvalues -- 0.56868 0.59849 0.61158 0.64696 0.66308 Alpha virt. eigenvalues -- 0.68305 0.69015 0.69953 0.73404 0.75774 Alpha virt. eigenvalues -- 0.77298 0.79855 0.82172 0.83616 0.84363 Alpha virt. eigenvalues -- 0.87024 0.88249 0.88610 0.89239 0.91405 Alpha virt. eigenvalues -- 0.92918 0.94203 0.95738 0.96514 0.97362 Alpha virt. eigenvalues -- 0.99012 1.02834 1.03444 1.09199 1.10937 Alpha virt. eigenvalues -- 1.16716 1.27546 1.31676 1.37153 1.40965 Alpha virt. eigenvalues -- 1.44508 1.48082 1.53183 1.55378 1.62238 Alpha virt. eigenvalues -- 1.65279 1.69315 1.74374 1.76665 1.79477 Alpha virt. eigenvalues -- 1.82235 1.83235 1.87367 1.90783 1.91922 Alpha virt. eigenvalues -- 1.94854 1.95594 1.97509 2.00335 2.01767 Alpha virt. eigenvalues -- 2.04517 2.12421 2.14100 2.18916 2.22007 Alpha virt. eigenvalues -- 2.25195 2.30740 2.32458 2.37143 2.38944 Alpha virt. eigenvalues -- 2.41378 2.45584 2.50287 2.53406 2.54413 Alpha virt. eigenvalues -- 2.61838 2.63475 2.67360 2.73429 2.74730 Alpha virt. eigenvalues -- 2.94436 3.01728 3.13168 3.90724 4.02954 Alpha virt. eigenvalues -- 4.12551 4.26505 4.35707 4.44533 4.59475 Alpha virt. eigenvalues -- 4.61134 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.290887 0.595455 0.339655 -0.026676 -0.017184 -0.026933 2 O 0.595455 8.084932 -0.083652 0.000603 0.002287 0.004163 3 C 0.339655 -0.083652 5.306922 0.353983 0.306937 0.358420 4 H -0.026676 0.000603 0.353983 0.581399 -0.039627 -0.026967 5 C -0.017184 0.002287 0.306937 -0.039627 5.050907 -0.028378 6 H -0.026933 0.004163 0.358420 -0.026967 -0.028378 0.542004 7 H 0.002734 -0.000085 -0.028461 -0.001094 0.369218 -0.006331 8 H -0.004144 0.000165 -0.047460 0.005367 0.381751 -0.000177 9 N 0.296426 -0.098809 -0.123415 0.001046 0.007598 0.004526 10 H -0.008929 0.010851 0.009251 -0.000227 -0.000436 -0.000241 11 C -0.013322 0.003864 0.001107 0.000479 -0.006125 -0.000126 12 H -0.002256 -0.000017 0.001340 -0.000036 -0.001737 0.000046 13 H 0.002251 -0.000090 -0.000435 0.000022 0.000333 0.000004 14 C -0.002205 0.000022 -0.043855 -0.005312 0.374890 0.004148 15 H -0.000224 0.000000 -0.003737 0.003597 -0.035150 -0.000103 16 H 0.000031 0.000001 0.004598 0.000093 -0.035014 -0.000134 17 C -0.002018 -0.000130 -0.001627 -0.001255 -0.053546 -0.000013 18 H -0.000227 -0.000121 0.003682 0.000952 -0.004111 0.000039 19 H 0.000031 0.000000 0.000091 -0.000055 0.004810 -0.000001 7 8 9 10 11 12 1 C 0.002734 -0.004144 0.296426 -0.008929 -0.013322 -0.002256 2 O -0.000085 0.000165 -0.098809 0.010851 0.003864 -0.000017 3 C -0.028461 -0.047460 -0.123415 0.009251 0.001107 0.001340 4 H -0.001094 0.005367 0.001046 -0.000227 0.000479 -0.000036 5 C 0.369218 0.381751 0.007598 -0.000436 -0.006125 -0.001737 6 H -0.006331 -0.000177 0.004526 -0.000241 -0.000126 0.000046 7 H 0.586896 -0.034976 -0.000009 0.000011 -0.000084 -0.000146 8 H -0.034976 0.583179 0.001058 -0.000134 0.003981 0.000739 9 N -0.000009 0.001058 7.101724 0.280542 0.248887 -0.047647 10 H 0.000011 -0.000134 0.280542 0.411901 -0.028757 0.001437 11 C -0.000084 0.003981 0.248887 -0.028757 4.905761 0.375780 12 H -0.000146 0.000739 -0.047647 0.001437 0.375780 0.606424 13 H -0.000002 0.000024 -0.036216 -0.007078 0.375708 -0.043937 14 C -0.031559 -0.037153 -0.001163 -0.000187 -0.042843 -0.004817 15 H -0.006590 0.005412 -0.000027 0.000004 0.005200 0.000093 16 H -0.000395 -0.005982 -0.000092 -0.000001 -0.003416 0.003053 17 C 0.005470 -0.005491 -0.049014 0.003835 0.367531 -0.051616 18 H -0.000109 -0.000082 0.001046 0.000107 -0.042202 0.006159 19 H -0.000152 -0.000059 0.004185 -0.000143 -0.031419 0.001814 13 14 15 16 17 18 1 C 0.002251 -0.002205 -0.000224 0.000031 -0.002018 -0.000227 2 O -0.000090 0.000022 0.000000 0.000001 -0.000130 -0.000121 3 C -0.000435 -0.043855 -0.003737 0.004598 -0.001627 0.003682 4 H 0.000022 -0.005312 0.003597 0.000093 -0.001255 0.000952 5 C 0.000333 0.374890 -0.035150 -0.035014 -0.053546 -0.004111 6 H 0.000004 0.004148 -0.000103 -0.000134 -0.000013 0.000039 7 H -0.000002 -0.031559 -0.006590 -0.000395 0.005470 -0.000109 8 H 0.000024 -0.037153 0.005412 -0.005982 -0.005491 -0.000082 9 N -0.036216 -0.001163 -0.000027 -0.000092 -0.049014 0.001046 10 H -0.007078 -0.000187 0.000004 -0.000001 0.003835 0.000107 11 C 0.375708 -0.042843 0.005200 -0.003416 0.367531 -0.042202 12 H -0.043937 -0.004817 0.000093 0.003053 -0.051616 0.006159 13 H 0.592315 0.004551 -0.000164 -0.000109 -0.025557 -0.002468 14 C 0.004551 4.995687 0.371451 0.373851 0.374244 -0.036652 15 H -0.000164 0.371451 0.608287 -0.036336 -0.037609 -0.006702 16 H -0.000109 0.373851 -0.036336 0.594817 -0.035752 0.005285 17 C -0.025557 0.374244 -0.037609 -0.035752 5.055666 0.366529 18 H -0.002468 -0.036652 -0.006702 0.005285 0.366529 0.598292 19 H -0.006348 -0.032255 0.000438 -0.006883 0.364319 -0.031856 19 1 C 0.000031 2 O 0.000000 3 C 0.000091 4 H -0.000055 5 C 0.004810 6 H -0.000001 7 H -0.000152 8 H -0.000059 9 N 0.004185 10 H -0.000143 11 C -0.031419 12 H 0.001814 13 H -0.006348 14 C -0.032255 15 H 0.000438 16 H -0.006883 17 C 0.364319 18 H -0.031856 19 H 0.591574 Mulliken atomic charges: 1 1 C 0.576648 2 O -0.519438 3 C -0.353344 4 H 0.153707 5 C -0.277422 6 H 0.176056 7 H 0.145664 8 H 0.153982 9 N -0.590644 10 H 0.328193 11 C -0.120004 12 H 0.155322 13 H 0.147197 14 C -0.260844 15 H 0.132160 16 H 0.142384 17 C -0.273965 18 H 0.142436 19 H 0.141911 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.576648 2 O -0.519438 3 C -0.023582 4 H 0.000000 5 C 0.022225 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 N -0.262452 10 H 0.000000 11 C 0.182516 12 H 0.000000 13 H 0.000000 14 C 0.013700 15 H 0.000000 16 H 0.000000 17 C 0.010382 18 H 0.000000 19 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.028563 2 O -0.816152 3 C 0.007033 4 H -0.023696 5 C 0.104560 6 H -0.005130 7 H -0.045857 8 H -0.033123 9 N -0.665460 10 H 0.155581 11 C 0.401921 12 H -0.074833 13 H -0.050079 14 C 0.125524 15 H -0.057321 16 H -0.050469 17 C 0.082817 18 H -0.037852 19 H -0.046026 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.028563 2 O -0.816152 3 C -0.021793 4 H 0.000000 5 C 0.025580 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 N -0.509879 10 H 0.000000 11 C 0.277009 12 H 0.000000 13 H 0.000000 14 C 0.017734 15 H 0.000000 16 H 0.000000 17 C -0.001061 18 H 0.000000 19 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 972.7919 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.8642 Y= 1.0617 Z= -0.6002 Tot= 4.0521 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.5829 YY= -43.5130 ZZ= -48.4496 XY= -1.3654 XZ= 0.8994 YZ= -0.7591 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.0677 YY= 7.0022 ZZ= 2.0655 XY= -1.3654 XZ= 0.8994 YZ= -0.7591 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.5367 YYY= 9.5856 ZZZ= 0.1018 XYY= -7.4412 XXY= 6.5959 XXZ= -3.7807 XZZ= -2.9152 YZZ= -0.0026 YYZ= -1.8851 XYZ= 0.4696 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -796.8820 YYYY= -401.1236 ZZZZ= -121.3543 XXXY= -8.9189 XXXZ= 5.7667 YYYX= -8.6751 YYYZ= -2.5779 ZZZX= -2.3117 ZZZY= -2.3682 XXYY= -177.2469 XXZZ= -136.4569 YYZZ= -94.2352 XXYZ= -1.1240 YYXZ= 2.7566 ZZXY= -0.6273 N-N= 3.928061398786D+02 E-N=-1.634714394260D+03 KE= 3.617714183094D+02 Exact polarizability: 79.117 3.172 72.369 -1.214 -1.917 54.704 Approx polarizability: 111.879 7.908 97.150 -3.774 -4.434 81.958 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000189006 0.000361467 -0.000516010 2 8 -0.000200609 -0.000060109 0.000743356 3 6 0.000032668 -0.000069429 -0.000217000 4 1 0.000079610 0.000007453 0.000215345 5 6 -0.000020086 0.000025574 -0.000217041 6 1 0.000020810 0.000030435 -0.000132724 7 1 0.000002836 0.000103778 -0.000102369 8 1 0.000060711 -0.000151813 0.000230703 9 7 -0.000132254 -0.000225843 0.000902048 10 1 0.000002253 -0.000049417 -0.000510884 11 6 0.000190246 -0.000025029 -0.000613744 12 1 -0.000111808 0.000066835 0.000307179 13 1 -0.000020879 0.000038754 -0.000088227 14 6 0.000017401 0.000046095 -0.000252802 15 1 0.000111901 -0.000118172 0.000164671 16 1 -0.000161229 0.000007375 0.000110768 17 6 0.000047203 -0.000007187 -0.000150122 18 1 -0.000181776 -0.000056052 0.000217636 19 1 0.000073996 0.000075285 -0.000090784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000902048 RMS 0.000239494 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. 142 basis functions, 268 primitive gaussians, 142 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 392.8061398786 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 142 RedAO= T NBF= 142 NBsUse= 142 1.00D-06 NBFU= 142 The nuclear repulsion energy is now 392.8061398786 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) = -365.250523139 A.U. after 9 cycles Convg = 0.4577D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 142 NBasis= 142 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 142 NOA= 31 NOB= 31 NVA= 111 NVB= 111 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.99D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 68.74 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.09488 -14.35098 -10.27617 -10.23244 -10.19394 Alpha occ. eigenvalues -- -10.19177 -10.19053 -10.18782 -1.01667 -0.91098 Alpha occ. eigenvalues -- -0.80878 -0.76393 -0.69263 -0.65611 -0.57341 Alpha occ. eigenvalues -- -0.56235 -0.50566 -0.47534 -0.46550 -0.44330 Alpha occ. eigenvalues -- -0.43298 -0.41099 -0.39977 -0.37533 -0.37106 Alpha occ. eigenvalues -- -0.36212 -0.33571 -0.32813 -0.32180 -0.23989 Alpha occ. eigenvalues -- -0.23391 Alpha virt. eigenvalues -- 0.03547 0.06775 0.10176 0.10634 0.12790 Alpha virt. eigenvalues -- 0.13255 0.14162 0.15413 0.17135 0.17615 Alpha virt. eigenvalues -- 0.18625 0.19903 0.20312 0.22720 0.23431 Alpha virt. eigenvalues -- 0.25326 0.26793 0.30160 0.33897 0.41478 Alpha virt. eigenvalues -- 0.49199 0.51459 0.51804 0.53206 0.56075 Alpha virt. eigenvalues -- 0.56853 0.59885 0.61133 0.64800 0.66281 Alpha virt. eigenvalues -- 0.68255 0.69064 0.69943 0.73416 0.75809 Alpha virt. eigenvalues -- 0.77243 0.79864 0.82109 0.83618 0.84382 Alpha virt. eigenvalues -- 0.86961 0.88291 0.88607 0.89242 0.91299 Alpha virt. eigenvalues -- 0.92920 0.94308 0.95758 0.96655 0.97397 Alpha virt. eigenvalues -- 0.98933 1.02768 1.03440 1.09138 1.10987 Alpha virt. eigenvalues -- 1.16705 1.27530 1.31725 1.37141 1.40949 Alpha virt. eigenvalues -- 1.44472 1.48072 1.53209 1.55377 1.62239 Alpha virt. eigenvalues -- 1.65240 1.69341 1.74361 1.76674 1.79527 Alpha virt. eigenvalues -- 1.82233 1.83253 1.87405 1.90765 1.91959 Alpha virt. eigenvalues -- 1.94859 1.95565 1.97508 2.00301 2.01711 Alpha virt. eigenvalues -- 2.04546 2.12420 2.14076 2.18927 2.21989 Alpha virt. eigenvalues -- 2.25165 2.30725 2.32489 2.37208 2.38875 Alpha virt. eigenvalues -- 2.41441 2.45569 2.50281 2.53393 2.54399 Alpha virt. eigenvalues -- 2.61802 2.63496 2.67375 2.73454 2.74703 Alpha virt. eigenvalues -- 2.94433 3.01741 3.13158 3.90663 4.02980 Alpha virt. eigenvalues -- 4.12560 4.26546 4.35704 4.44465 4.59493 Alpha virt. eigenvalues -- 4.61166 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.292383 0.595311 0.340453 -0.025888 -0.016718 -0.026898 2 O 0.595311 8.083207 -0.083527 0.000479 0.002355 0.004047 3 C 0.340453 -0.083527 5.302236 0.358808 0.306142 0.357277 4 H -0.025888 0.000479 0.358808 0.557085 -0.039067 -0.025677 5 C -0.016718 0.002355 0.306142 -0.039067 5.057616 -0.029457 6 H -0.026898 0.004047 0.357277 -0.025677 -0.029457 0.546859 7 H 0.002727 -0.000087 -0.027946 -0.001163 0.368503 -0.006373 8 H -0.004450 0.000165 -0.048178 0.005350 0.377415 -0.000066 9 N 0.294386 -0.098973 -0.123210 0.000996 0.007366 0.004620 10 H -0.008651 0.011033 0.009290 -0.000219 -0.000433 -0.000246 11 C -0.013199 0.003876 0.001099 0.000440 -0.006570 -0.000126 12 H -0.002515 -0.000016 0.001421 -0.000036 -0.001793 0.000048 13 H 0.002222 -0.000090 -0.000438 0.000021 0.000331 0.000004 14 C -0.002165 0.000021 -0.043693 -0.004892 0.373915 0.004140 15 H -0.000228 0.000000 -0.003593 0.003348 -0.034559 -0.000095 16 H 0.000038 0.000001 0.004673 0.000098 -0.036277 -0.000140 17 C -0.001712 -0.000135 -0.001341 -0.001190 -0.053500 -0.000007 18 H -0.000293 -0.000113 0.003662 0.000948 -0.004087 0.000037 19 H 0.000026 0.000000 0.000080 -0.000051 0.004889 -0.000001 7 8 9 10 11 12 1 C 0.002727 -0.004450 0.294386 -0.008651 -0.013199 -0.002515 2 O -0.000087 0.000165 -0.098973 0.011033 0.003876 -0.000016 3 C -0.027946 -0.048178 -0.123210 0.009290 0.001099 0.001421 4 H -0.001163 0.005350 0.000996 -0.000219 0.000440 -0.000036 5 C 0.368503 0.377415 0.007366 -0.000433 -0.006570 -0.001793 6 H -0.006373 -0.000066 0.004620 -0.000246 -0.000126 0.000048 7 H 0.592035 -0.037136 -0.000011 0.000012 -0.000069 -0.000154 8 H -0.037136 0.607764 0.001218 -0.000141 0.003960 0.000727 9 N -0.000011 0.001218 7.104917 0.279575 0.249247 -0.049114 10 H 0.000012 -0.000141 0.279575 0.414853 -0.028921 0.001504 11 C -0.000069 0.003960 0.249247 -0.028921 4.910175 0.370599 12 H -0.000154 0.000727 -0.049114 0.001504 0.370599 0.632477 13 H -0.000002 0.000025 -0.035748 -0.007054 0.376729 -0.045784 14 C -0.031267 -0.037962 -0.001161 -0.000189 -0.043003 -0.005214 15 H -0.006536 0.005454 -0.000028 0.000004 0.005097 0.000087 16 H -0.000337 -0.006219 -0.000092 -0.000001 -0.003525 0.003282 17 C 0.005399 -0.005549 -0.049030 0.003816 0.367859 -0.052238 18 H -0.000103 -0.000082 0.000837 0.000108 -0.041738 0.006149 19 H -0.000152 -0.000062 0.004163 -0.000143 -0.031988 0.001945 13 14 15 16 17 18 1 C 0.002222 -0.002165 -0.000228 0.000038 -0.001712 -0.000293 2 O -0.000090 0.000021 0.000000 0.000001 -0.000135 -0.000113 3 C -0.000438 -0.043693 -0.003593 0.004673 -0.001341 0.003662 4 H 0.000021 -0.004892 0.003348 0.000098 -0.001190 0.000948 5 C 0.000331 0.373915 -0.034559 -0.036277 -0.053500 -0.004087 6 H 0.000004 0.004140 -0.000095 -0.000140 -0.000007 0.000037 7 H -0.000002 -0.031267 -0.006536 -0.000337 0.005399 -0.000103 8 H 0.000025 -0.037962 0.005454 -0.006219 -0.005549 -0.000082 9 N -0.035748 -0.001161 -0.000028 -0.000092 -0.049030 0.000837 10 H -0.007054 -0.000189 0.000004 -0.000001 0.003816 0.000108 11 C 0.376729 -0.043003 0.005097 -0.003525 0.367859 -0.041738 12 H -0.045784 -0.005214 0.000087 0.003282 -0.052238 0.006149 13 H 0.588144 0.004551 -0.000157 -0.000118 -0.024593 -0.002478 14 C 0.004551 4.994918 0.375288 0.370383 0.375584 -0.035800 15 H -0.000157 0.375288 0.588865 -0.036174 -0.036278 -0.006428 16 H -0.000118 0.370383 -0.036174 0.612059 -0.036355 0.005228 17 C -0.024593 0.375584 -0.036278 -0.036355 5.047934 0.371380 18 H -0.002478 -0.035800 -0.006428 0.005228 0.371380 0.574293 19 H -0.006291 -0.032478 0.000345 -0.006918 0.365356 -0.029971 19 1 C 0.000026 2 O 0.000000 3 C 0.000080 4 H -0.000051 5 C 0.004889 6 H -0.000001 7 H -0.000152 8 H -0.000062 9 N 0.004163 10 H -0.000143 11 C -0.031988 12 H 0.001945 13 H -0.006291 14 C -0.032478 15 H 0.000345 16 H -0.006918 17 C 0.365356 18 H -0.029971 19 H 0.585987 Mulliken atomic charges: 1 1 C 0.575172 2 O -0.517554 3 C -0.353213 4 H 0.170610 5 C -0.276070 6 H 0.172054 7 H 0.142659 8 H 0.137767 9 N -0.589957 10 H 0.325804 11 C -0.119943 12 H 0.138626 13 H 0.150726 14 C -0.260976 15 H 0.145588 16 H 0.130393 17 C -0.275400 18 H 0.158450 19 H 0.145262 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.575172 2 O -0.517554 3 C -0.010550 4 H 0.000000 5 C 0.004356 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 N -0.264152 10 H 0.000000 11 C 0.169410 12 H 0.000000 13 H 0.000000 14 C 0.015005 15 H 0.000000 16 H 0.000000 17 C 0.028312 18 H 0.000000 19 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.028437 2 O -0.813540 3 C 0.002113 4 H -0.010469 5 C 0.110883 6 H -0.006938 7 H -0.049890 8 H -0.045985 9 N -0.666045 10 H 0.152828 11 C 0.407957 12 H -0.089590 13 H -0.048477 14 C 0.125094 15 H -0.046928 16 H -0.059558 17 C 0.077280 18 H -0.025517 19 H -0.041655 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.028437 2 O -0.813540 3 C -0.015294 4 H 0.000000 5 C 0.015008 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 N -0.513217 10 H 0.000000 11 C 0.269890 12 H 0.000000 13 H 0.000000 14 C 0.018608 15 H 0.000000 16 H 0.000000 17 C 0.010108 18 H 0.000000 19 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 972.7896 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.8520 Y= 1.0434 Z= -0.0748 Tot= 3.9915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.5398 YY= -43.5594 ZZ= -48.4431 XY= -1.3337 XZ= 1.2139 YZ= -0.8341 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.0257 YY= 6.9547 ZZ= 2.0710 XY= -1.3337 XZ= 1.2139 YZ= -0.8341 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.4215 YYY= 9.6498 ZZZ= 1.7428 XYY= -7.3455 XXY= 6.5879 XXZ= -2.4743 XZZ= -2.9509 YZZ= -0.0978 YYZ= -0.8859 XYZ= 0.4794 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -796.5996 YYYY= -401.6065 ZZZZ= -121.3622 XXXY= -8.7478 XXXZ= 7.4242 YYYX= -8.4496 YYYZ= -2.8473 ZZZX= -1.1300 ZZZY= -2.5725 XXYY= -177.1285 XXZZ= -136.2194 YYZZ= -94.3991 XXYZ= -1.3738 YYXZ= 3.3975 ZZXY= -0.5299 N-N= 3.928061398786D+02 E-N=-1.634711927450D+03 KE= 3.617712969161D+02 Exact polarizability: 79.168 3.151 72.374 -1.339 -1.898 54.691 Approx polarizability: 111.959 7.846 97.134 -3.938 -4.421 81.930 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000196478 -0.000382239 0.000506856 2 8 0.000204021 0.000036425 -0.000750213 3 6 -0.000026880 0.000058889 0.000196026 4 1 -0.000073834 -0.000025894 -0.000199532 5 6 0.000038214 -0.000025651 0.000223800 6 1 -0.000003691 -0.000044408 0.000111045 7 1 0.000020379 -0.000095881 0.000092367 8 1 -0.000051083 0.000161270 -0.000260463 9 7 0.000124551 0.000221964 -0.000905648 10 1 -0.000021724 0.000042290 0.000511133 11 6 -0.000206015 0.000029138 0.000639661 12 1 0.000109778 -0.000059195 -0.000324656 13 1 0.000002004 -0.000036119 0.000099281 14 6 -0.000019751 -0.000029713 0.000254170 15 1 -0.000105059 0.000126630 -0.000145513 16 1 0.000172876 0.000013233 -0.000112817 17 6 -0.000045549 0.000016261 0.000144665 18 1 0.000165008 0.000053973 -0.000188525 19 1 -0.000086766 -0.000060974 0.000108362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905648 RMS 0.000241304 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 6.1193311365D-04 Isotropic polarizability= 68.74 Bohr**3. 1 2 3 1 0.791433D+02 2 0.316198D+01 0.723735D+02 3 -0.127660D+01 -0.190712D+01 0.546961D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 6.4786485158D-05 Max difference between off-diagonal polar derivs: MXY= 3 2 M= 14 D= 7.9101599337D-04 Max difference in off-diagonal hyperpolarizabilities= 9.2390225328D-03 YYX Final packed hyperpolarizability: K= 1 block: 1 1 0.109194D+03 K= 2 block: 1 2 1 0.545782D+01 2 -0.175655D+02 0.114378D+01 K= 3 block: 1 2 3 1 -0.133548D+02 2 0.557165D+01 -0.135561D+01 3 0.330851D+02 -0.500496D+01 0.344112D+01 Full mass-weighted force constant matrix: Low frequencies --- -17.7729 -0.0013 -0.0010 0.0007 12.2215 15.0187 Low frequencies --- 71.2189 127.3934 244.3039 Diagonal vibrational polarizability: 5.7556613 6.9156106 13.2293271 Diagonal vibrational hyperpolarizability: 24.2305237 -3.2097874 -17.7775136 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 -- 71.0611 127.3431 244.3035 Red. masses -- 4.1622 2.4849 1.8693 Frc consts -- 0.0124 0.0237 0.0657 IR Inten -- 0.6342 1.3017 0.1281 Raman Activ -- 0.8337 0.3185 0.3526 Depolar (P) -- 0.7457 0.7485 0.3748 Depolar (U) -- 0.8543 0.8561 0.5452 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.03 0.00 0.00 -0.01 -0.03 0.03 2 8 0.03 0.06 0.30 0.03 0.01 0.03 -0.01 -0.04 -0.02 3 6 -0.03 -0.06 -0.21 0.04 0.03 0.11 0.04 0.03 0.09 4 1 -0.17 -0.30 -0.20 0.13 0.15 0.10 0.23 0.15 0.07 5 6 0.07 0.04 -0.06 -0.04 -0.02 0.00 -0.07 0.17 -0.11 6 1 -0.02 0.01 -0.45 0.02 -0.01 0.26 0.07 -0.04 0.26 7 1 0.10 0.06 -0.12 -0.04 -0.02 0.01 -0.11 0.19 -0.46 8 1 0.19 0.13 -0.05 -0.13 -0.05 0.01 -0.14 0.50 0.03 9 7 0.01 -0.05 -0.22 0.01 -0.04 -0.23 0.01 -0.05 -0.05 10 1 0.01 0.00 0.00 0.00 -0.06 -0.27 0.02 -0.05 -0.13 11 6 0.02 -0.03 -0.07 0.02 0.06 0.11 0.02 -0.04 -0.02 12 1 0.14 -0.06 -0.03 0.19 0.29 0.14 0.04 -0.05 -0.01 13 1 -0.03 -0.02 -0.11 -0.07 0.02 0.33 0.01 -0.04 -0.03 14 6 -0.02 0.00 0.15 0.00 0.03 -0.12 -0.04 -0.05 0.07 15 1 -0.19 -0.01 0.23 0.19 -0.01 -0.25 -0.28 -0.14 0.13 16 1 0.11 -0.02 0.29 -0.13 0.20 -0.24 0.10 -0.16 0.20 17 6 -0.08 0.02 0.07 -0.08 -0.08 0.09 0.04 0.00 0.01 18 1 -0.21 0.04 0.02 -0.17 -0.26 0.03 0.08 0.08 0.03 19 1 -0.10 0.03 0.17 -0.10 -0.08 0.28 0.05 -0.01 -0.07 4 5 6 A A A Frequencies -- 271.2288 334.4947 356.6335 Red. masses -- 2.0413 2.8107 4.4458 Frc consts -- 0.0885 0.1853 0.3332 IR Inten -- 1.6456 2.9254 4.2060 Raman Activ -- 0.7772 0.5990 1.4296 Depolar (P) -- 0.2973 0.7148 0.6256 Depolar (U) -- 0.4583 0.8337 0.7697 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.01 0.06 0.07 -0.03 0.19 -0.04 0.09 2 8 0.00 -0.01 0.00 0.07 -0.09 0.03 0.18 0.01 -0.06 3 6 0.07 0.09 0.01 0.10 0.10 -0.02 -0.01 -0.17 0.05 4 1 0.13 0.16 0.01 0.22 0.26 -0.03 0.06 -0.31 0.02 5 6 0.05 0.03 -0.04 0.04 -0.12 -0.06 -0.12 -0.06 -0.06 6 1 0.07 0.06 0.11 0.02 0.10 0.20 -0.14 -0.05 -0.02 7 1 0.00 0.02 -0.04 -0.04 -0.16 0.06 0.04 -0.01 -0.11 8 1 0.04 0.03 -0.03 0.13 -0.17 -0.09 -0.24 -0.04 -0.03 9 7 -0.03 0.07 0.07 -0.07 0.14 0.00 0.13 0.01 0.11 10 1 0.01 0.10 0.02 -0.11 0.12 0.03 0.01 -0.14 -0.13 11 6 0.00 -0.13 -0.10 -0.07 0.11 0.02 0.05 0.12 -0.11 12 1 -0.03 -0.46 -0.08 -0.11 0.30 -0.01 0.03 -0.04 -0.10 13 1 0.15 -0.08 -0.39 0.01 0.06 0.24 0.05 0.15 -0.24 14 6 0.05 0.01 -0.03 -0.04 -0.14 0.07 -0.24 0.07 0.00 15 1 0.14 -0.03 -0.10 -0.32 -0.07 0.26 -0.27 0.07 0.01 16 1 0.01 0.18 -0.05 0.17 -0.29 0.29 -0.19 0.09 0.05 17 6 -0.12 -0.09 0.08 -0.08 -0.07 -0.09 -0.17 0.08 0.02 18 1 -0.36 -0.24 -0.04 -0.06 -0.02 -0.08 -0.40 0.09 -0.09 19 1 -0.20 -0.04 0.37 -0.06 -0.10 -0.09 -0.10 -0.07 0.25 7 8 9 A A A Frequencies -- 484.7614 489.8805 570.5347 Red. masses -- 4.0525 1.6850 1.4347 Frc consts -- 0.5611 0.2382 0.2752 IR Inten -- 11.7807 8.6949 25.8568 Raman Activ -- 1.6248 2.3343 1.9494 Depolar (P) -- 0.5583 0.7213 0.7259 Depolar (U) -- 0.7165 0.8381 0.8412 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 0.07 0.02 0.06 0.12 0.00 -0.03 -0.09 2 8 -0.05 0.31 -0.06 0.02 -0.07 -0.03 0.01 -0.03 0.01 3 6 0.10 -0.11 0.06 -0.04 0.00 0.02 -0.05 -0.01 0.03 4 1 0.21 -0.08 0.04 -0.27 -0.44 0.02 -0.16 0.08 0.06 5 6 0.14 -0.02 -0.04 0.00 0.06 0.08 -0.02 0.05 0.08 6 1 0.17 -0.20 0.12 -0.08 0.16 -0.42 0.01 -0.06 0.01 7 1 0.14 0.00 -0.20 -0.08 0.06 -0.11 -0.05 0.07 -0.13 8 1 0.11 0.14 0.02 -0.03 0.23 0.14 -0.06 0.23 0.15 9 7 -0.02 -0.11 0.07 -0.03 0.06 -0.01 0.03 -0.01 -0.01 10 1 -0.12 -0.23 -0.11 -0.04 -0.04 -0.52 0.03 0.12 0.75 11 6 -0.13 0.02 -0.01 -0.01 0.02 -0.02 0.03 0.06 -0.05 12 1 -0.19 0.27 -0.06 -0.05 0.12 -0.04 -0.03 0.20 -0.08 13 1 -0.18 -0.03 0.23 0.06 0.00 0.10 0.00 0.02 0.09 14 6 0.11 -0.03 0.02 0.08 -0.05 0.00 0.04 -0.02 0.01 15 1 -0.03 0.06 0.16 0.11 0.00 0.02 0.07 0.04 0.03 16 1 0.23 -0.10 0.15 0.04 -0.09 -0.05 0.00 -0.08 -0.04 17 6 -0.11 -0.05 -0.11 -0.01 -0.06 -0.07 -0.02 -0.03 -0.06 18 1 -0.23 -0.16 -0.17 -0.09 -0.15 -0.11 -0.24 -0.15 -0.17 19 1 -0.19 0.04 0.07 -0.06 -0.01 0.06 -0.06 -0.04 0.22 10 11 12 A A A Frequencies -- 617.9922 676.9160 725.1976 Red. masses -- 2.1194 2.3624 2.9778 Frc consts -- 0.4769 0.6378 0.9227 IR Inten -- 24.5407 40.4252 1.1729 Raman Activ -- 2.8822 1.8256 12.4713 Depolar (P) -- 0.3895 0.1722 0.0723 Depolar (U) -- 0.5606 0.2939 0.1349 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.04 -0.04 -0.06 0.05 0.25 0.08 -0.02 0.04 2 8 -0.12 -0.05 0.06 -0.10 -0.04 -0.08 0.09 0.01 -0.02 3 6 -0.03 0.03 -0.04 0.04 0.01 0.03 -0.01 0.22 -0.07 4 1 0.05 0.22 -0.04 0.17 -0.31 -0.03 -0.08 0.07 -0.07 5 6 0.01 0.01 -0.02 0.03 -0.03 -0.08 -0.05 0.13 0.04 6 1 0.05 -0.09 0.15 0.00 0.08 -0.12 0.03 0.24 -0.20 7 1 0.01 -0.01 0.16 0.04 -0.06 0.22 -0.14 0.06 0.53 8 1 0.08 -0.14 -0.08 0.04 -0.28 -0.17 0.06 -0.29 -0.13 9 7 0.09 -0.04 0.10 0.01 -0.02 -0.09 0.07 -0.17 0.04 10 1 0.13 -0.12 -0.57 0.07 0.16 0.61 0.07 -0.18 0.07 11 6 0.13 0.09 -0.05 0.07 0.04 -0.02 -0.07 -0.13 0.04 12 1 0.07 0.23 -0.08 0.07 0.01 -0.01 -0.08 0.11 0.01 13 1 0.05 0.07 0.10 0.02 0.05 -0.06 -0.16 -0.17 0.24 14 6 0.02 0.02 0.00 0.00 0.02 -0.03 -0.06 0.05 -0.03 15 1 -0.12 0.04 0.08 -0.23 -0.01 0.07 -0.26 0.04 0.07 16 1 0.11 -0.08 0.08 0.16 -0.08 0.14 0.05 -0.11 0.08 17 6 0.02 0.01 -0.04 0.03 0.03 0.01 -0.05 -0.04 -0.08 18 1 -0.31 -0.12 -0.20 -0.10 -0.06 -0.06 -0.06 -0.11 -0.09 19 1 0.00 -0.05 0.36 0.03 -0.02 0.19 -0.11 0.04 -0.04 13 14 15 A A A Frequencies -- 808.3679 839.0699 894.0069 Red. masses -- 1.7733 2.2743 2.4171 Frc consts -- 0.6827 0.9434 1.1382 IR Inten -- 4.4220 1.8632 8.2957 Raman Activ -- 1.3711 0.9195 2.5888 Depolar (P) -- 0.2810 0.1599 0.7497 Depolar (U) -- 0.4388 0.2757 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.05 -0.03 0.00 -0.10 -0.01 -0.08 -0.01 2 8 -0.06 -0.02 -0.01 -0.03 0.01 0.03 -0.02 0.05 0.00 3 6 0.06 0.02 -0.03 0.09 -0.10 0.08 0.16 0.05 -0.04 4 1 0.10 0.00 -0.04 -0.11 -0.20 0.11 0.06 -0.12 -0.04 5 6 0.07 0.00 0.03 0.05 0.09 0.05 0.00 0.09 0.09 6 1 0.08 0.00 -0.02 0.23 -0.14 -0.17 0.35 -0.04 -0.26 7 1 0.07 0.02 -0.12 0.33 0.15 0.19 -0.08 0.05 0.24 8 1 0.17 0.18 0.07 -0.19 -0.14 0.02 0.06 -0.04 0.04 9 7 0.06 0.00 0.01 -0.03 0.09 -0.01 -0.07 -0.03 0.01 10 1 0.15 0.08 0.06 0.04 0.15 -0.06 -0.21 -0.16 0.00 11 6 0.07 -0.04 -0.02 0.05 -0.07 0.06 -0.01 0.15 -0.07 12 1 0.08 0.21 -0.04 0.07 -0.11 0.07 -0.08 -0.05 -0.07 13 1 0.13 -0.10 0.26 0.19 -0.07 0.06 -0.07 0.20 -0.28 14 6 -0.11 0.01 0.07 -0.11 0.11 -0.08 -0.11 -0.12 -0.01 15 1 0.30 0.09 -0.10 -0.49 0.09 0.11 0.07 -0.25 -0.19 16 1 -0.33 0.34 -0.13 0.13 -0.17 0.15 -0.29 -0.08 -0.20 17 6 -0.11 -0.07 -0.06 0.00 -0.08 -0.07 0.07 -0.03 0.08 18 1 0.05 0.31 0.04 0.09 -0.21 -0.03 0.02 0.00 0.06 19 1 0.02 -0.19 -0.40 0.02 -0.11 -0.07 0.22 -0.28 0.15 16 17 18 A A A Frequencies -- 925.4231 982.6118 1002.4608 Red. masses -- 2.0403 1.6242 1.9038 Frc consts -- 1.0295 0.9239 1.1272 IR Inten -- 5.2499 2.8016 6.2249 Raman Activ -- 1.3393 1.9410 4.1451 Depolar (P) -- 0.5188 0.1899 0.4088 Depolar (U) -- 0.6832 0.3192 0.5804 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.08 0.01 -0.02 0.07 0.00 -0.05 -0.02 2 8 -0.05 -0.01 0.02 0.00 -0.01 -0.01 0.00 0.00 0.01 3 6 0.08 0.12 0.09 -0.07 0.00 -0.08 -0.07 -0.04 0.05 4 1 -0.41 -0.18 0.15 0.06 0.26 -0.07 -0.04 -0.06 0.05 5 6 0.05 -0.11 -0.01 0.05 0.02 0.06 -0.02 0.11 -0.05 6 1 0.08 0.26 -0.38 -0.03 -0.12 0.20 0.07 -0.14 -0.02 7 1 -0.14 -0.13 -0.33 0.01 0.03 -0.06 -0.13 0.04 0.37 8 1 -0.23 0.14 0.12 0.22 0.16 0.08 -0.04 -0.29 -0.19 9 7 0.08 -0.07 0.03 0.03 -0.02 -0.02 0.03 0.03 0.01 10 1 0.12 -0.03 0.04 -0.03 -0.08 0.00 -0.05 -0.04 0.05 11 6 0.01 0.04 0.04 0.01 0.10 0.09 0.02 0.08 -0.05 12 1 0.11 -0.15 0.08 0.10 -0.43 0.16 0.14 0.03 -0.01 13 1 -0.13 0.10 -0.20 0.08 0.21 -0.42 0.12 0.07 -0.03 14 6 0.01 -0.05 -0.08 -0.01 0.00 -0.04 0.13 -0.05 -0.01 15 1 -0.14 0.03 0.05 -0.02 0.26 0.15 -0.02 -0.27 -0.09 16 1 0.17 -0.01 0.10 0.02 -0.19 -0.04 0.24 0.20 0.14 17 6 -0.09 0.07 0.02 -0.07 -0.04 -0.06 -0.13 -0.07 0.05 18 1 0.06 0.10 0.10 0.20 -0.25 0.05 0.20 0.26 0.22 19 1 -0.03 0.01 -0.15 0.00 -0.14 -0.15 -0.09 -0.02 -0.45 19 20 21 A A A Frequencies -- 1035.5991 1095.3911 1129.6563 Red. masses -- 2.0786 2.0600 1.9944 Frc consts -- 1.3134 1.4563 1.4996 IR Inten -- 3.4639 8.5007 1.7723 Raman Activ -- 4.0916 5.1549 0.6466 Depolar (P) -- 0.7336 0.7257 0.6970 Depolar (U) -- 0.8464 0.8411 0.8215 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.01 -0.01 0.09 0.02 -0.01 0.02 -0.10 2 8 0.03 0.00 0.00 -0.01 -0.03 0.00 -0.01 -0.01 0.02 3 6 -0.12 0.06 0.07 -0.06 -0.05 0.01 -0.03 0.00 0.13 4 1 -0.37 0.14 0.13 -0.12 0.19 0.04 0.14 -0.38 0.06 5 6 0.13 -0.02 -0.07 0.13 0.06 0.04 0.01 0.06 -0.12 6 1 -0.27 0.19 0.04 -0.06 -0.08 0.12 -0.19 0.19 -0.06 7 1 0.33 0.04 -0.12 0.46 0.14 0.02 0.07 0.04 0.20 8 1 0.06 0.03 -0.04 0.14 0.01 0.02 0.35 -0.11 -0.23 9 7 -0.06 -0.05 0.01 0.11 0.01 0.00 0.06 -0.01 -0.01 10 1 -0.19 -0.16 0.02 0.25 0.13 -0.03 0.14 0.06 -0.01 11 6 0.00 0.05 -0.08 -0.10 -0.02 -0.04 -0.05 0.03 0.10 12 1 -0.14 0.09 -0.12 -0.05 0.13 -0.04 -0.18 -0.24 0.08 13 1 -0.04 0.04 -0.02 -0.28 -0.02 0.02 -0.04 0.11 -0.24 14 6 -0.06 0.08 0.00 -0.06 -0.11 -0.08 -0.02 -0.05 0.10 15 1 -0.11 0.01 -0.02 -0.17 -0.40 -0.23 0.30 0.02 -0.02 16 1 0.08 0.28 0.17 -0.11 -0.27 -0.16 -0.24 0.09 -0.12 17 6 0.08 -0.12 0.04 -0.01 0.06 0.07 0.02 0.00 -0.10 18 1 0.10 -0.03 0.06 -0.02 0.02 0.06 -0.10 -0.11 -0.16 19 1 0.27 -0.41 0.02 -0.09 0.19 0.02 0.00 -0.02 0.11 22 23 24 A A A Frequencies -- 1151.4232 1201.7701 1233.3170 Red. masses -- 2.3152 1.2816 1.2954 Frc consts -- 1.8084 1.0905 1.1609 IR Inten -- 11.8485 1.0468 2.8616 Raman Activ -- 2.7583 2.1061 0.4216 Depolar (P) -- 0.6334 0.4169 0.4916 Depolar (U) -- 0.7756 0.5885 0.6592 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.09 -0.03 0.00 -0.02 -0.04 0.00 -0.01 0.01 2 8 -0.03 -0.03 0.01 0.00 0.01 0.01 -0.03 0.00 0.00 3 6 0.05 -0.04 -0.03 -0.02 0.02 0.04 0.06 0.02 -0.03 4 1 0.29 -0.15 -0.09 0.29 -0.29 -0.05 -0.10 0.08 0.01 5 6 -0.09 -0.03 0.03 0.01 0.00 0.00 -0.05 -0.02 -0.02 6 1 0.02 -0.02 0.01 -0.25 0.20 0.04 -0.18 0.20 0.01 7 1 -0.12 -0.03 -0.03 -0.02 -0.01 0.02 0.49 0.12 -0.05 8 1 -0.13 0.02 0.05 0.39 0.12 -0.02 -0.33 -0.10 0.01 9 7 0.14 0.00 0.00 -0.04 0.00 0.03 0.00 -0.02 0.01 10 1 0.29 0.13 -0.03 -0.11 -0.05 0.05 -0.10 -0.11 0.04 11 6 -0.16 0.04 -0.09 0.05 -0.02 -0.08 0.01 0.05 -0.02 12 1 -0.17 0.13 -0.11 0.38 0.17 0.01 0.15 -0.03 0.02 13 1 -0.38 0.06 -0.12 -0.13 -0.06 0.11 0.12 0.05 -0.03 14 6 0.03 0.10 0.03 -0.01 0.00 -0.05 0.02 0.03 0.09 15 1 0.00 0.22 0.14 -0.01 0.23 0.11 0.06 -0.20 -0.09 16 1 0.11 0.08 0.12 -0.06 -0.34 -0.13 -0.16 -0.14 -0.12 17 6 0.04 -0.12 0.07 -0.03 0.01 0.06 0.00 -0.05 -0.02 18 1 0.31 -0.32 0.18 0.18 -0.18 0.14 0.17 -0.27 0.04 19 1 0.13 -0.23 -0.06 -0.05 0.08 -0.09 -0.27 0.38 -0.11 25 26 27 A A A Frequencies -- 1261.5912 1296.5073 1320.1414 Red. masses -- 1.3120 1.2314 1.1525 Frc consts -- 1.2303 1.2196 1.1834 IR Inten -- 46.9243 5.1868 1.4474 Raman Activ -- 6.7774 13.0672 13.6249 Depolar (P) -- 0.7264 0.7418 0.7314 Depolar (U) -- 0.8415 0.8518 0.8449 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.05 0.00 0.05 0.01 0.00 -0.01 0.01 2 8 0.01 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 3 6 -0.02 0.01 0.03 0.02 -0.03 -0.01 0.02 0.00 0.01 4 1 -0.42 0.19 0.13 -0.10 0.13 0.02 -0.21 0.12 0.07 5 6 0.02 -0.01 -0.08 -0.03 0.04 -0.02 -0.04 0.01 -0.05 6 1 0.40 -0.28 -0.12 -0.04 0.02 0.00 0.05 0.00 -0.05 7 1 -0.26 -0.10 0.03 0.23 0.09 0.05 0.20 0.07 0.02 8 1 0.10 -0.03 -0.11 -0.26 -0.15 -0.04 -0.02 -0.10 -0.10 9 7 0.02 0.05 0.00 -0.05 -0.01 0.02 0.02 0.00 -0.02 10 1 0.04 0.07 -0.01 0.03 0.06 -0.02 0.02 0.00 -0.01 11 6 -0.04 -0.01 -0.04 0.04 -0.03 0.01 -0.01 0.00 -0.01 12 1 0.32 0.08 0.05 0.42 0.03 0.12 -0.38 0.01 -0.12 13 1 -0.06 -0.03 0.03 -0.59 0.02 -0.10 0.27 -0.04 0.11 14 6 -0.05 0.00 0.05 0.04 -0.04 0.02 0.03 -0.01 -0.01 15 1 0.13 0.14 0.06 0.17 0.16 0.10 0.18 0.41 0.21 16 1 -0.14 -0.01 -0.06 0.00 -0.01 -0.02 -0.10 -0.47 -0.21 17 6 0.03 0.01 -0.01 -0.03 0.02 -0.04 -0.04 0.01 0.06 18 1 0.17 -0.38 0.03 -0.07 0.09 -0.05 0.01 0.20 0.10 19 1 -0.07 0.16 0.03 0.20 -0.35 0.03 0.09 -0.17 0.01 28 29 30 A A A Frequencies -- 1351.6857 1376.8664 1395.4198 Red. masses -- 1.5181 1.5559 1.5300 Frc consts -- 1.6342 1.7379 1.7553 IR Inten -- 44.2532 44.1796 44.1677 Raman Activ -- 4.0125 5.1572 5.4505 Depolar (P) -- 0.6391 0.6428 0.6402 Depolar (U) -- 0.7799 0.7826 0.7807 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.14 -0.02 -0.01 -0.08 0.00 0.01 0.08 -0.03 2 8 0.03 -0.01 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 3 6 -0.07 0.03 0.03 -0.12 0.12 0.01 -0.03 -0.02 -0.01 4 1 0.16 -0.09 -0.03 0.42 -0.29 -0.14 0.17 -0.05 -0.05 5 6 -0.04 -0.03 -0.01 0.03 -0.04 0.00 0.11 0.04 -0.01 6 1 0.53 -0.38 -0.16 0.32 -0.20 -0.08 -0.04 -0.03 0.05 7 1 0.27 0.06 -0.08 0.31 0.05 -0.13 -0.28 -0.06 0.00 8 1 0.11 0.01 -0.02 -0.34 -0.05 0.07 -0.51 -0.18 0.03 9 7 -0.03 -0.05 0.01 0.03 0.04 -0.01 -0.02 -0.04 0.00 10 1 -0.21 -0.21 0.04 0.04 0.04 0.00 -0.09 -0.10 0.01 11 6 0.08 0.01 0.01 -0.08 -0.01 -0.01 0.06 -0.02 -0.01 12 1 -0.19 0.01 -0.07 0.25 -0.06 0.10 -0.30 0.04 -0.12 13 1 -0.22 0.04 -0.07 0.19 -0.04 0.09 0.11 -0.05 0.10 14 6 -0.02 -0.02 -0.01 0.02 0.02 0.03 -0.02 -0.04 0.04 15 1 0.06 0.16 0.08 0.05 -0.09 -0.06 0.09 0.00 0.01 16 1 0.03 0.07 0.04 -0.03 -0.18 -0.06 -0.09 0.03 -0.03 17 6 0.01 -0.05 0.02 -0.01 0.03 -0.01 -0.06 0.10 -0.01 18 1 -0.01 0.05 0.01 -0.05 0.07 -0.03 0.31 -0.49 0.12 19 1 -0.20 0.31 -0.08 0.17 -0.26 0.08 0.08 -0.12 0.03 31 32 33 A A A Frequencies -- 1406.7230 1414.5310 1429.2974 Red. masses -- 1.4749 1.4235 1.4716 Frc consts -- 1.7197 1.6781 1.7713 IR Inten -- 14.6008 2.6657 14.3570 Raman Activ -- 4.7621 0.7357 7.4600 Depolar (P) -- 0.6396 0.6287 0.7111 Depolar (U) -- 0.7802 0.7720 0.8312 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.00 -0.01 -0.01 0.01 0.01 0.14 -0.03 2 8 0.02 0.00 0.00 0.01 0.00 0.00 -0.04 -0.02 0.01 3 6 0.00 -0.01 0.01 0.02 0.01 0.01 0.03 -0.05 0.01 4 1 -0.09 -0.02 0.04 -0.08 0.03 0.03 -0.05 0.09 0.04 5 6 0.00 -0.04 -0.02 -0.12 -0.03 0.02 -0.02 0.01 0.00 6 1 0.14 -0.12 0.00 0.10 -0.02 -0.06 0.01 -0.02 -0.04 7 1 -0.24 -0.10 -0.04 0.40 0.11 -0.03 -0.10 -0.02 -0.02 8 1 0.19 0.06 -0.02 0.44 0.09 -0.04 0.13 -0.02 -0.04 9 7 -0.03 -0.02 0.00 -0.02 -0.01 0.00 0.05 -0.03 0.01 10 1 0.05 0.04 -0.02 0.08 0.07 -0.02 -0.45 -0.47 0.11 11 6 0.06 0.00 0.02 0.02 -0.02 -0.01 -0.09 0.01 -0.03 12 1 -0.13 -0.01 -0.03 -0.10 0.04 -0.05 0.39 -0.21 0.15 13 1 -0.22 0.03 -0.06 0.15 -0.05 0.08 0.34 -0.09 0.24 14 6 0.06 0.15 0.06 0.03 -0.03 -0.01 0.01 0.02 0.00 15 1 -0.21 -0.49 -0.25 -0.06 -0.19 -0.06 -0.01 -0.06 -0.04 16 1 -0.18 -0.46 -0.27 0.12 0.30 0.12 0.01 -0.04 -0.01 17 6 -0.05 -0.01 -0.02 -0.06 0.11 -0.03 0.01 0.03 -0.01 18 1 0.02 0.05 0.01 0.28 -0.38 0.10 -0.07 0.07 -0.05 19 1 0.09 -0.23 -0.04 0.17 -0.28 0.10 0.13 -0.18 0.09 34 35 36 A A A Frequencies -- 1494.2671 1506.4633 1512.5835 Red. masses -- 1.2263 1.4183 1.1002 Frc consts -- 1.6133 1.8964 1.4831 IR Inten -- 25.3270 9.8195 3.3045 Raman Activ -- 15.7677 3.5521 14.8187 Depolar (P) -- 0.6924 0.7151 0.7292 Depolar (U) -- 0.8182 0.8339 0.8434 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 0.04 -0.06 0.01 -0.01 0.01 0.00 2 8 -0.03 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 3 6 0.03 0.05 -0.04 -0.02 -0.02 0.03 0.00 -0.01 0.00 4 1 -0.33 -0.46 0.00 0.26 0.38 0.00 0.02 0.07 0.00 5 6 -0.01 0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.01 -0.01 6 1 0.02 -0.14 0.56 -0.04 0.16 -0.47 0.00 0.01 -0.06 7 1 0.06 0.02 0.04 0.04 -0.02 0.14 0.02 -0.01 0.13 8 1 -0.01 0.02 0.01 -0.03 0.16 0.06 -0.01 0.12 0.04 9 7 0.05 0.06 -0.02 0.07 0.10 -0.02 -0.02 -0.02 0.00 10 1 -0.29 -0.24 0.05 -0.37 -0.29 0.05 0.10 0.08 -0.02 11 6 0.01 -0.04 0.03 0.02 -0.07 0.04 0.00 0.02 -0.01 12 1 -0.11 0.12 -0.03 -0.16 0.27 -0.06 -0.01 -0.10 0.01 13 1 -0.15 0.00 -0.11 -0.20 0.01 -0.25 0.05 0.00 0.08 14 6 0.01 -0.01 0.00 0.00 0.01 0.00 -0.04 0.02 0.00 15 1 -0.03 0.00 0.03 0.03 -0.05 -0.05 0.37 -0.04 -0.23 16 1 -0.02 0.04 -0.02 0.03 -0.04 0.02 0.26 -0.23 0.28 17 6 0.00 0.02 0.02 -0.01 0.02 0.00 0.02 0.03 0.05 18 1 -0.17 -0.14 -0.08 -0.02 -0.07 -0.01 -0.38 -0.29 -0.17 19 1 0.08 -0.07 -0.22 0.04 -0.07 -0.05 0.11 -0.04 -0.49 37 38 39 A A A Frequencies -- 1524.8026 1534.0435 1550.7600 Red. masses -- 1.0838 1.1434 1.1201 Frc consts -- 1.4846 1.5854 1.5870 IR Inten -- 8.5177 11.7373 12.2597 Raman Activ -- 6.1218 11.3308 10.4825 Depolar (P) -- 0.7255 0.6813 0.5696 Depolar (U) -- 0.8409 0.8105 0.7258 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.01 0.03 -0.01 -0.01 0.04 -0.01 2 8 0.00 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 3 6 0.01 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 4 1 -0.09 -0.12 0.00 0.03 0.03 0.00 -0.01 -0.02 0.00 5 6 0.00 -0.02 -0.04 0.01 -0.03 -0.05 0.00 0.01 0.02 6 1 0.01 -0.06 0.15 0.03 -0.02 -0.04 0.01 -0.02 0.03 7 1 0.04 -0.05 0.44 0.07 -0.06 0.47 -0.04 0.02 -0.17 8 1 -0.11 0.42 0.15 -0.14 0.44 0.16 0.04 -0.17 -0.06 9 7 0.00 -0.01 0.00 -0.02 -0.04 0.01 -0.03 -0.04 0.01 10 1 -0.01 -0.02 0.01 0.09 0.06 -0.01 0.06 0.03 -0.01 11 6 0.00 -0.01 0.00 -0.02 0.00 0.00 -0.03 -0.04 0.04 12 1 0.02 0.06 0.00 0.09 0.11 0.02 0.16 0.62 0.02 13 1 0.02 0.00 -0.06 0.19 0.02 -0.09 0.39 0.10 -0.56 14 6 -0.04 0.01 -0.01 0.05 -0.02 0.00 -0.01 0.01 0.00 15 1 0.29 -0.02 -0.19 -0.34 0.05 0.24 0.08 -0.01 -0.06 16 1 0.20 -0.17 0.21 -0.25 0.20 -0.27 0.06 -0.07 0.06 17 6 -0.02 -0.01 -0.04 0.01 0.01 0.03 0.00 0.00 0.00 18 1 0.30 0.20 0.14 -0.17 -0.09 -0.07 -0.03 0.02 -0.01 19 1 -0.08 0.01 0.37 0.07 -0.03 -0.20 0.01 -0.02 -0.01 40 41 42 A A A Frequencies -- 1775.9666 3002.1456 3035.5121 Red. masses -- 7.4938 1.0725 1.0625 Frc consts -- 13.9259 5.6954 5.7684 IR Inten -- 345.3191 49.1622 18.3568 Raman Activ -- 8.3706 93.1942 24.4583 Depolar (P) -- 0.3917 0.2034 0.7494 Depolar (U) -- 0.5629 0.3381 0.8568 Atom AN X Y Z X Y Z X Y Z 1 6 0.62 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 8 -0.37 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.06 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 4 1 -0.02 -0.01 -0.01 0.00 0.00 0.02 -0.07 0.03 -0.32 5 6 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.03 6 1 0.21 -0.19 0.04 0.00 0.00 0.00 0.03 0.04 0.02 7 1 0.00 0.01 0.01 0.00 -0.02 0.00 -0.07 0.26 0.02 8 1 0.02 0.01 -0.01 -0.01 0.03 -0.07 0.06 -0.13 0.32 9 7 -0.11 -0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.44 0.40 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 0.01 -0.01 0.02 0.01 -0.07 0.00 0.00 0.00 12 1 0.10 0.03 0.03 -0.28 0.10 0.92 -0.01 0.00 0.02 13 1 0.10 0.00 -0.01 0.00 -0.17 -0.06 0.00 0.01 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.02 0.01 15 1 0.00 0.00 0.00 0.01 -0.01 0.02 0.18 -0.26 0.39 16 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.46 0.06 -0.45 17 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.00 18 1 -0.02 0.00 -0.01 0.04 0.00 -0.09 0.01 0.00 -0.02 19 1 0.01 -0.01 -0.02 0.02 0.01 0.00 -0.13 -0.08 -0.02 43 44 45 A A A Frequencies -- 3036.7651 3045.8403 3051.6864 Red. masses -- 1.0695 1.0656 1.0632 Frc consts -- 5.8112 5.8247 5.8337 IR Inten -- 6.2230 36.7359 15.4948 Raman Activ -- 128.6226 32.1963 151.4221 Depolar (P) -- 0.1724 0.5474 0.0852 Depolar (U) -- 0.2941 0.7075 0.1571 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.02 -0.06 0.00 0.02 -0.04 0.00 0.00 0.01 4 1 0.15 -0.06 0.72 0.10 -0.04 0.49 -0.01 0.01 -0.06 5 6 0.00 -0.01 0.03 0.00 -0.02 -0.05 0.00 0.00 -0.02 6 1 -0.10 -0.12 -0.05 -0.11 -0.14 -0.06 0.00 0.00 0.00 7 1 0.00 0.00 0.01 -0.10 0.40 0.02 -0.03 0.11 0.01 8 1 -0.06 0.12 -0.33 0.11 -0.22 0.58 0.05 -0.09 0.25 9 7 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 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 12 1 0.02 -0.01 -0.05 -0.01 0.01 0.05 0.00 0.00 0.01 13 1 0.00 0.06 0.02 0.00 -0.06 -0.02 0.01 0.19 0.05 14 6 -0.03 0.01 -0.01 0.01 -0.01 0.02 0.02 0.00 -0.01 15 1 0.15 -0.20 0.30 -0.11 0.16 -0.22 -0.05 0.08 -0.11 16 1 0.16 0.03 -0.16 0.03 0.00 -0.02 -0.20 -0.03 0.19 17 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 0.02 0.02 0.05 18 1 0.09 0.02 -0.18 -0.07 -0.01 0.14 0.29 0.05 -0.59 19 1 -0.17 -0.11 -0.02 0.14 0.09 0.02 -0.48 -0.31 -0.05 46 47 48 A A A Frequencies -- 3067.0965 3080.6853 3085.2746 Red. masses -- 1.0991 1.0969 1.0965 Frc consts -- 6.0919 6.1337 6.1499 IR Inten -- 18.1206 56.6379 27.6009 Raman Activ -- 70.2312 13.5923 180.1193 Depolar (P) -- 0.6573 0.5196 0.3189 Depolar (U) -- 0.7932 0.6839 0.4836 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 4 1 0.02 -0.01 0.07 -0.01 0.01 -0.07 0.02 -0.01 0.10 5 6 -0.01 0.04 0.00 0.01 -0.05 0.02 -0.01 0.05 -0.02 6 1 0.01 0.02 0.01 -0.02 -0.02 -0.01 0.02 0.03 0.01 7 1 0.12 -0.47 -0.04 -0.12 0.46 0.05 0.12 -0.47 -0.05 8 1 0.00 0.00 0.03 -0.05 0.10 -0.28 0.06 -0.11 0.33 9 7 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 -0.01 0.00 0.00 -0.01 0.00 11 6 0.00 -0.01 -0.01 0.00 -0.06 -0.03 0.00 -0.05 -0.02 12 1 -0.01 0.00 0.03 -0.04 0.00 0.14 -0.03 0.00 0.10 13 1 0.00 0.10 0.02 0.02 0.69 0.17 0.02 0.61 0.15 14 6 -0.02 -0.03 0.07 0.00 -0.01 0.01 0.00 0.01 -0.02 15 1 -0.21 0.29 -0.41 -0.06 0.08 -0.11 0.10 -0.14 0.20 16 1 0.41 0.05 -0.38 0.01 0.00 -0.01 -0.05 -0.01 0.05 17 6 0.03 0.02 -0.01 0.02 0.01 -0.02 -0.03 -0.02 0.00 18 1 -0.05 -0.01 0.12 -0.13 -0.02 0.28 0.03 0.00 -0.08 19 1 -0.28 -0.18 -0.04 -0.10 -0.07 -0.02 0.31 0.20 0.04 49 50 51 A A A Frequencies -- 3093.8334 3118.7292 3590.3084 Red. masses -- 1.1037 1.0922 1.0757 Frc consts -- 6.2245 6.2589 8.1698 IR Inten -- 68.9643 12.3022 17.8075 Raman Activ -- 52.1531 94.2542 100.4642 Depolar (P) -- 0.7141 0.3686 0.2494 Depolar (U) -- 0.8332 0.5386 0.3992 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 8 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 -0.05 -0.06 -0.04 0.00 0.00 0.00 4 1 0.01 -0.01 0.07 0.04 -0.03 0.22 0.00 0.00 0.00 5 6 -0.01 0.02 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 6 1 -0.03 -0.03 -0.01 0.59 0.73 0.23 0.00 0.00 0.00 7 1 0.05 -0.19 -0.02 -0.03 0.10 0.01 0.00 0.00 0.00 8 1 0.04 -0.07 0.20 0.00 -0.01 0.03 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.05 -0.01 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.66 -0.73 0.13 11 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.02 0.01 0.07 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.06 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 14 6 0.01 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.12 -0.17 0.23 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.26 -0.03 0.24 -0.01 0.00 0.01 0.00 0.00 0.00 17 6 0.06 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.25 -0.04 0.55 -0.01 0.00 0.03 0.00 0.00 0.00 19 1 -0.46 -0.29 -0.07 -0.02 -0.01 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 113.08406 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 555.42537 999.536131397.83446 X 0.99999 -0.00003 0.00342 Y 0.00003 1.00000 -0.00123 Z -0.00342 0.00123 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15594 0.08665 0.06196 Rotational constants (GHZ): 3.24930 1.80558 1.29110 Zero-point vibrational energy 446380.4 (Joules/Mol) 106.68747 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 102.24 183.22 351.50 390.24 481.26 (Kelvin) 513.12 697.46 704.83 820.87 889.15 973.93 1043.40 1163.06 1207.23 1286.28 1331.48 1413.76 1442.32 1489.99 1576.02 1625.32 1656.64 1729.08 1774.47 1815.15 1865.38 1899.39 1944.77 1981.00 2007.70 2023.96 2035.19 2056.44 2149.91 2167.46 2176.27 2193.85 2207.14 2231.20 2555.22 4319.41 4367.42 4369.22 4382.28 4390.69 4412.86 4432.41 4439.02 4451.33 4487.15 5165.65 Zero-point correction= 0.170017 (Hartree/Particle) Thermal correction to Energy= 0.177594 Thermal correction to Enthalpy= 0.178538 Thermal correction to Gibbs Free Energy= 0.137953 Sum of electronic and zero-point Energies= -365.080659 Sum of electronic and thermal Energies= -365.073082 Sum of electronic and thermal Enthalpies= -365.072138 Sum of electronic and thermal Free Energies= -365.112723 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.442 28.851 85.419 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.085 Rotational 0.889 2.981 28.142 Vibrational 109.664 22.890 17.192 Vibration 1 0.598 1.968 4.124 Vibration 2 0.611 1.926 2.986 Vibration 3 0.660 1.772 1.771 Vibration 4 0.675 1.726 1.588 Vibration 5 0.716 1.607 1.238 Vibration 6 0.732 1.562 1.137 Vibration 7 0.841 1.284 0.697 Vibration 8 0.846 1.272 0.684 Vibration 9 0.927 1.095 0.503 Vibration 10 0.978 0.994 0.420 Q Log10(Q) Ln(Q) Total Bot 0.351709D-63 -63.453817 -146.107812 Total V=0 0.560469D+15 14.748551 33.959794 Vib (Bot) 0.235961D-76 -76.627160 -176.440557 Vib (Bot) 1 0.290191D+01 0.462684 1.065370 Vib (Bot) 2 0.160197D+01 0.204655 0.471234 Vib (Bot) 3 0.801026D+00 -0.096353 -0.221862 Vib (Bot) 4 0.712093D+00 -0.147463 -0.339546 Vib (Bot) 5 0.557041D+00 -0.254112 -0.585116 Vib (Bot) 6 0.515095D+00 -0.288113 -0.663404 Vib (Bot) 7 0.343596D+00 -0.463952 -1.068288 Vib (Bot) 8 0.338497D+00 -0.470445 -1.083239 Vib (Bot) 9 0.269614D+00 -0.569258 -1.310764 Vib (Bot) 10 0.237140D+00 -0.624996 -1.439106 Vib (V=0) 0.376017D+02 1.575208 3.627050 Vib (V=0) 1 0.344467D+01 0.537148 1.236829 Vib (V=0) 2 0.217819D+01 0.338095 0.778493 Vib (V=0) 3 0.144427D+01 0.159648 0.367603 Vib (V=0) 4 0.137010D+01 0.136753 0.314885 Vib (V=0) 5 0.124853D+01 0.096399 0.221966 Vib (V=0) 6 0.121786D+01 0.085597 0.197095 Vib (V=0) 7 0.110668D+01 0.044021 0.101363 Vib (V=0) 8 0.110380D+01 0.042892 0.098763 Vib (V=0) 9 0.106806D+01 0.028595 0.065844 Vib (V=0) 10 0.105339D+01 0.022587 0.052009 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.472669D+08 7.674557 17.671321 Rotational 0.315345D+06 5.498786 12.661424 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009314 -0.000007694 0.000003539 2 8 0.000011197 -0.000006557 -0.000001503 3 6 0.000005451 -0.000003169 -0.000004382 4 1 0.000007015 -0.000006068 -0.000001858 5 6 -0.000003693 -0.000003544 -0.000007563 6 1 0.000004618 -0.000011121 -0.000008586 7 1 -0.000004465 -0.000001572 -0.000011718 8 1 -0.000003263 -0.000001565 -0.000006456 9 7 0.000001813 -0.000001399 0.000005083 10 1 0.000003616 0.000000233 0.000009702 11 6 -0.000000655 0.000004737 0.000002737 12 1 -0.000002857 0.000004962 0.000003852 13 1 -0.000000475 0.000005025 0.000009962 14 6 -0.000005259 0.000003027 -0.000003681 15 1 -0.000005636 0.000003462 -0.000001591 16 1 -0.000009253 0.000006715 -0.000003666 17 6 -0.000003708 0.000004707 0.000003453 18 1 0.000001829 0.000002307 0.000005739 19 1 -0.000005588 0.000007515 0.000006939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011718 RMS 0.000005622 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000009( 1) -0.000008( 20) 0.000004( 39) 2 O 0.000011( 2) -0.000007( 21) -0.000002( 40) 3 C 0.000005( 3) -0.000003( 22) -0.000004( 41) 4 H 0.000007( 4) -0.000006( 23) -0.000002( 42) 5 C -0.000004( 5) -0.000004( 24) -0.000008( 43) 6 H 0.000005( 6) -0.000011( 25) -0.000009( 44) 7 H -0.000004( 7) -0.000002( 26) -0.000012( 45) 8 H -0.000003( 8) -0.000002( 27) -0.000006( 46) 9 N 0.000002( 9) -0.000001( 28) 0.000005( 47) 10 H 0.000004( 10) 0.000000( 29) 0.000010( 48) 11 C -0.000001( 11) 0.000005( 30) 0.000003( 49) 12 H -0.000003( 12) 0.000005( 31) 0.000004( 50) 13 H 0.000000( 13) 0.000005( 32) 0.000010( 51) 14 C -0.000005( 14) 0.000003( 33) -0.000004( 52) 15 H -0.000006( 15) 0.000003( 34) -0.000002( 53) 16 H -0.000009( 16) 0.000007( 35) -0.000004( 54) 17 C -0.000004( 17) 0.000005( 36) 0.000003( 55) 18 H 0.000002( 18) 0.000002( 37) 0.000006( 56) 19 H -0.000006( 19) 0.000008( 38) 0.000007( 57) ------------------------------------------------------------------------ Internal Forces: Max 0.000011718 RMS 0.000005622 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 --- 0.00086 0.00225 0.00408 0.00539 0.01037 Eigenvalues --- 0.01820 0.02132 0.02309 0.03788 0.04500 Eigenvalues --- 0.04781 0.05030 0.05202 0.05521 0.05746 Eigenvalues --- 0.06018 0.06385 0.06739 0.07266 0.07552 Eigenvalues --- 0.08035 0.08766 0.10530 0.11715 0.12259 Eigenvalues --- 0.13115 0.14899 0.17366 0.18161 0.19173 Eigenvalues --- 0.20303 0.25667 0.27631 0.35232 0.37328 Eigenvalues --- 0.49563 0.52605 0.62105 0.65243 0.68260 Eigenvalues --- 0.76019 0.76759 0.77021 0.78143 0.82282 Eigenvalues --- 0.86154 0.87440 0.90867 0.96014 1.14807 Eigenvalues --- 1.56177 Angle between quadratic step and forces= 77.96 degrees. Linear search not attempted -- first point. TrRot= -0.000012 0.000291 -0.000039 1.492300 0.000161 -1.492269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.01718 0.00001 0.00000 0.00000 0.00002 -0.01716 Y1 0.02631 -0.00001 0.00000 0.00069 0.00140 0.02771 Z1 2.64354 0.00000 0.00000 -0.00014 -0.00019 2.64335 X2 0.01335 0.00001 0.00000 -0.00010 -0.00005 0.01330 Y2 0.10799 -0.00001 0.00000 0.00398 0.00506 0.11305 Z2 4.96014 0.00000 0.00000 -0.00026 -0.00032 4.95982 X3 2.46015 0.00001 0.00000 0.00021 0.00022 2.46037 Y3 -0.01041 0.00000 0.00000 -0.00154 -0.00098 -0.01139 Z3 1.15258 0.00000 0.00000 0.00017 0.00010 1.15268 X4 3.04650 0.00001 0.00000 0.00248 0.00242 3.04893 Y4 1.95786 -0.00001 0.00000 -0.00201 -0.00149 1.95638 Z4 0.83554 0.00000 0.00000 0.00145 0.00106 0.83661 X5 2.46629 0.00000 0.00000 -0.00030 -0.00028 2.46601 Y5 -1.48462 0.00000 0.00000 -0.00028 -0.00013 -1.48475 Z5 -1.34894 -0.00001 0.00000 -0.00053 -0.00036 -1.34930 X6 3.83670 0.00000 0.00000 -0.00090 -0.00086 3.83584 Y6 -0.80631 -0.00001 0.00000 -0.00365 -0.00284 -0.80914 Z6 2.47225 -0.00001 0.00000 0.00011 0.00015 2.47239 X7 4.41073 0.00000 0.00000 -0.00045 -0.00042 4.41031 Y7 -2.04501 0.00000 0.00000 -0.00056 -0.00042 -2.04543 Z7 -1.79614 -0.00001 0.00000 -0.00086 -0.00062 -1.79677 X8 1.41769 0.00000 0.00000 -0.00075 -0.00067 1.41701 Y8 -3.25620 0.00000 0.00000 -0.00015 0.00001 -3.25618 Z8 -1.08820 -0.00001 0.00000 -0.00140 -0.00094 -1.08914 X9 -2.28588 0.00000 0.00000 0.00003 0.00003 -2.28585 Y9 -0.00785 0.00000 0.00000 -0.00156 -0.00112 -0.00897 Z9 1.38310 0.00001 0.00000 -0.00010 -0.00011 1.38299 X10 -3.75677 0.00000 0.00000 0.00006 0.00008 -3.75670 Y10 -0.02573 0.00000 0.00000 0.00069 0.00128 -0.02445 Z10 2.60771 0.00001 0.00000 -0.00003 -0.00002 2.60768 X11 -2.91912 0.00000 0.00000 0.00010 0.00007 -2.91905 Y11 -0.04988 0.00000 0.00000 -0.00112 -0.00113 -0.05101 Z11 -1.30910 0.00000 0.00000 -0.00014 -0.00013 -1.30923 X12 -3.09072 0.00000 0.00000 0.00088 0.00091 -3.08981 Y12 -2.00416 0.00000 0.00000 -0.00099 -0.00112 -2.00528 Z12 -2.00543 0.00000 0.00000 -0.00061 -0.00029 -2.00572 X13 -4.80226 0.00000 0.00000 -0.00023 -0.00029 -4.80254 Y13 0.79560 0.00001 0.00000 -0.00183 -0.00193 0.79367 Z13 -1.46441 0.00001 0.00000 0.00008 -0.00003 -1.46443 X14 1.37297 -0.00001 0.00000 0.00013 0.00008 1.37305 Y14 -0.00998 0.00000 0.00000 0.00102 0.00078 -0.00920 Z14 -3.60109 0.00000 0.00000 0.00014 0.00009 -3.60100 X15 2.78237 -0.00001 0.00000 0.00008 -0.00003 2.78234 Y15 1.34443 0.00000 0.00000 0.00176 0.00145 1.34587 Z15 -4.29692 0.00000 0.00000 0.00146 0.00118 -4.29575 X16 1.02290 -0.00001 0.00000 0.00082 0.00078 1.02368 Y16 -1.33404 0.00001 0.00000 0.00201 0.00150 -1.33254 Z16 -5.15997 0.00000 0.00000 -0.00084 -0.00068 -5.16065 X17 -1.07657 0.00000 0.00000 -0.00034 -0.00043 -1.07700 Y17 1.43154 0.00000 0.00000 0.00010 -0.00013 1.43141 Z17 -2.98323 0.00000 0.00000 0.00044 0.00018 -2.98305 X18 -0.65069 0.00000 0.00000 -0.00090 -0.00104 -0.65173 Y18 3.22692 0.00000 0.00000 -0.00017 -0.00022 3.22670 Z18 -2.03799 0.00001 0.00000 0.00120 0.00066 -2.03734 X19 -2.04135 -0.00001 0.00000 -0.00040 -0.00053 -2.04188 Y19 1.91998 0.00001 0.00000 0.00054 0.00000 1.91998 Z19 -4.75180 0.00001 0.00000 0.00059 0.00027 -4.75153 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 44 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Tue Dec 14 14:05:15 2010.