Entering Gaussian System, Link 0=g03 Input=d0001.gjf Output=d0001.log Initial command: l1.exe .\gxx.inp d0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2496. 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 15-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; ------ Purine ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -1.88588 0.00031 -0.06914 C -1.85889 0.00037 1.30729 N -0.65537 0.00022 1.82318 C 0.18517 0. 0.72371 C -0.56665 0.00007 -0.47836 C 0.11669 -0.0001 -1.68926 N 1.45124 -0.00032 -1.68022 C 2.07115 -0.00037 -0.48105 N 1.52229 -0.00023 0.73381 H -2.71032 0.00049 -0.65214 H -2.77745 0.00055 1.88124 H -0.38107 -0.00006 -2.65828 H 3.15811 -0.00056 -0.51813 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 7 0 -1.885882 0.000306 -0.069140 2 6 0 -1.858894 0.000365 1.307286 3 7 0 -0.655375 0.000216 1.823178 4 6 0 0.185168 -0.000003 0.723713 5 6 0 -0.566650 0.000073 -0.478361 6 6 0 0.116687 -0.000100 -1.689260 7 7 0 1.451245 -0.000321 -1.680225 8 6 0 2.071152 -0.000375 -0.481051 9 7 0 1.522290 -0.000228 0.733810 10 1 0 -2.710318 0.000494 -0.652144 11 1 0 -2.777447 0.000549 1.881238 12 1 0 -0.381072 -0.000060 -2.658283 13 1 0 3.158112 -0.000556 -0.518132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.376691 0.000000 3 N 2.257215 1.309429 0.000000 4 C 2.217626 2.125735 1.383956 0.000000 5 C 1.381245 2.204185 2.303249 1.417819 0.000000 6 C 2.575863 3.589179 3.596290 2.413944 1.390405 7 N 3.705673 4.458951 4.087992 2.716959 2.348696 8 C 3.978416 4.317802 3.569793 2.237944 2.637803 9 N 3.501481 3.429473 2.434943 1.337160 2.415166 10 H 1.009746 2.136420 3.217143 3.205748 2.150701 11 H 2.144496 1.083125 2.122866 3.180715 3.233470 12 H 2.994681 4.231985 4.489847 3.429070 2.187806 13 H 5.063938 5.338773 4.474864 3.221890 3.724973 6 7 8 9 10 6 C 0.000000 7 N 1.334589 0.000000 8 C 2.297760 1.349927 0.000000 9 N 2.801248 2.415080 1.333093 0.000000 10 H 3.011240 4.286672 4.784530 4.453744 0.000000 11 H 4.596136 5.528639 5.393451 4.450205 2.534271 12 H 1.089389 2.077013 3.279289 3.889612 3.074082 13 H 3.259111 2.064910 1.087592 2.059920 5.869959 11 12 13 11 H 0.000000 12 H 5.133211 0.000000 13 H 6.402174 4.135948 0.000000 Stoichiometry C5H4N4 Framework group C1[X(C5H4N4)] Deg. of freedom 33 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 7 0 -1.574236 1.040727 -0.000010 2 6 0 -2.267689 -0.148559 -0.000011 3 7 0 -1.508632 -1.215534 0.000019 4 6 0 -0.218625 -0.714318 -0.000006 5 6 0 -0.234814 0.703409 0.000000 6 6 0 0.978972 1.381604 0.000000 7 7 0 2.113758 0.679187 0.000004 8 6 0 2.018827 -0.667397 -0.000001 9 7 0 0.917797 -1.418976 -0.000005 10 1 0 -1.974684 1.967673 0.000066 11 1 0 -3.350749 -0.160466 -0.000010 12 1 0 1.058393 2.468094 0.000001 13 1 0 2.966210 -1.201552 0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1281871 1.7449417 1.2265091 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom N1 Shell 1 S 6 bf 1 - 1 -2.974875678479 1.966688942008 -0.000018782499 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 N1 Shell 2 SP 3 bf 2 - 5 -2.974875678479 1.966688942008 -0.000018782499 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 N1 Shell 3 SP 1 bf 6 - 9 -2.974875678479 1.966688942008 -0.000018782499 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N1 Shell 4 D 1 bf 10 - 15 -2.974875678479 1.966688942008 -0.000018782499 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -4.285311605724 -0.280735885025 -0.000021302544 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -4.285311605724 -0.280735885025 -0.000021302544 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -4.285311605724 -0.280735885025 -0.000021302544 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -4.285311605724 -0.280735885025 -0.000021302544 0.8000000000D+00 0.1000000000D+01 Atom N3 Shell 9 S 6 bf 31 - 31 -2.850901401669 -2.297026531875 0.000035242893 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 N3 Shell 10 SP 3 bf 32 - 35 -2.850901401669 -2.297026531875 0.000035242893 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 N3 Shell 11 SP 1 bf 36 - 39 -2.850901401669 -2.297026531875 0.000035242893 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N3 Shell 12 D 1 bf 40 - 45 -2.850901401669 -2.297026531875 0.000035242893 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -0.413141541918 -1.349865686974 -0.000010605426 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -0.413141541918 -1.349865686974 -0.000010605426 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -0.413141541918 -1.349865686974 -0.000010605426 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -0.413141541918 -1.349865686974 -0.000010605426 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -0.443733640907 1.329249452536 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -0.443733640907 1.329249452536 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -0.443733640907 1.329249452536 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -0.443733640907 1.329249452536 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 1.849989513299 2.610852670518 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 1.849989513299 2.610852670518 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 1.849989513299 2.610852670518 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 1.849989513299 2.610852670518 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom N7 Shell 25 S 6 bf 91 - 91 3.994423212066 1.283477666501 0.000007734517 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 N7 Shell 26 SP 3 bf 92 - 95 3.994423212066 1.283477666501 0.000007734517 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 N7 Shell 27 SP 1 bf 96 - 99 3.994423212066 1.283477666501 0.000007734517 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N7 Shell 28 D 1 bf 100 - 105 3.994423212066 1.283477666501 0.000007734517 0.8000000000D+00 0.1000000000D+01 Atom C8 Shell 29 S 6 bf 106 - 106 3.815029680926 -1.261198339682 -0.000002133352 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 C8 Shell 30 SP 3 bf 107 - 110 3.815029680926 -1.261198339682 -0.000002133352 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 C8 Shell 31 SP 1 bf 111 - 114 3.815029680926 -1.261198339682 -0.000002133352 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 32 D 1 bf 115 - 120 3.815029680926 -1.261198339682 -0.000002133352 0.8000000000D+00 0.1000000000D+01 Atom N9 Shell 33 S 6 bf 121 - 121 1.734384906506 -2.681476614881 -0.000009394593 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 34 SP 3 bf 122 - 125 1.734384906506 -2.681476614881 -0.000009394593 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 35 SP 1 bf 126 - 129 1.734384906506 -2.681476614881 -0.000009394593 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N9 Shell 36 D 1 bf 130 - 135 1.734384906506 -2.681476614881 -0.000009394593 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 37 S 3 bf 136 - 136 -3.731612407714 3.718362672138 0.000124219669 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 38 S 1 bf 137 - 137 -3.731612407714 3.718362672138 0.000124219669 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 39 S 3 bf 138 - 138 -6.331997115020 -0.303237587778 -0.000019750524 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 40 S 1 bf 139 - 139 -6.331997115020 -0.303237587778 -0.000019750524 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 41 S 3 bf 140 - 140 2.000072813705 4.664020921487 0.000002046776 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 42 S 1 bf 141 - 141 2.000072813705 4.664020921487 0.000002046776 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 43 S 3 bf 142 - 142 5.605325005999 -2.270603506355 0.000005356475 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 44 S 1 bf 143 - 143 5.605325005999 -2.270603506355 0.000005356475 0.1612777588D+00 0.1000000000D+01 There are 143 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. 143 basis functions, 268 primitive gaussians, 143 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 411.6368084897 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 143 RedAO= T NBF= 143 NBsUse= 143 1.00D-06 NBFU= 143 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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) (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) = -411.940244485 A.U. after 15 cycles Convg = 0.5809D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 143 NBasis= 143 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 143 NOA= 31 NOB= 31 NVA= 112 NVB= 112 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 42 degrees of freedom in the 1st order CPHF. 39 vectors were produced by pass 0. AX will form 39 AO Fock derivatives at one time. 39 vectors were produced by pass 1. 39 vectors were produced by pass 2. 39 vectors were produced by pass 3. 39 vectors were produced by pass 4. 35 vectors were produced by pass 5. 10 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.01D-15 Conv= 1.00D-12. Inverted reduced A of dimension 242 with in-core refinement. Isotropic polarizability for W= 0.000000 68.24 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) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41858 -14.33890 -14.33663 -14.33552 -10.28024 Alpha occ. eigenvalues -- -10.25624 -10.24971 -10.24962 -10.24687 -1.04490 Alpha occ. eigenvalues -- -0.97644 -0.91368 -0.87337 -0.78579 -0.68116 Alpha occ. eigenvalues -- -0.65733 -0.63510 -0.57947 -0.53170 -0.51703 Alpha occ. eigenvalues -- -0.47220 -0.47119 -0.44427 -0.41503 -0.39753 Alpha occ. eigenvalues -- -0.34381 -0.31280 -0.28778 -0.27524 -0.26131 Alpha occ. eigenvalues -- -0.25140 Alpha virt. eigenvalues -- -0.05061 -0.00702 0.03320 0.05397 0.11587 Alpha virt. eigenvalues -- 0.12229 0.15073 0.15841 0.19156 0.21939 Alpha virt. eigenvalues -- 0.23973 0.25236 0.30727 0.34077 0.35015 Alpha virt. eigenvalues -- 0.36177 0.41290 0.44549 0.49660 0.52963 Alpha virt. eigenvalues -- 0.53109 0.54582 0.57926 0.58707 0.59232 Alpha virt. eigenvalues -- 0.62011 0.62448 0.62632 0.66970 0.67273 Alpha virt. eigenvalues -- 0.67555 0.68510 0.76290 0.76351 0.79509 Alpha virt. eigenvalues -- 0.80473 0.82726 0.83166 0.83259 0.84080 Alpha virt. eigenvalues -- 0.86423 0.87539 0.90441 0.91520 0.93801 Alpha virt. eigenvalues -- 0.98183 0.99478 1.09914 1.12476 1.14874 Alpha virt. eigenvalues -- 1.20904 1.22364 1.27640 1.30322 1.31753 Alpha virt. eigenvalues -- 1.33908 1.41643 1.43778 1.44784 1.46504 Alpha virt. eigenvalues -- 1.50395 1.50503 1.51792 1.52180 1.57910 Alpha virt. eigenvalues -- 1.64972 1.72364 1.75171 1.78665 1.82992 Alpha virt. eigenvalues -- 1.86861 1.89451 1.95831 2.03028 2.04656 Alpha virt. eigenvalues -- 2.07958 2.10861 2.16197 2.16261 2.22078 Alpha virt. eigenvalues -- 2.23995 2.25895 2.26564 2.33308 2.33654 Alpha virt. eigenvalues -- 2.40100 2.44531 2.47444 2.47881 2.53487 Alpha virt. eigenvalues -- 2.58771 2.58837 2.62068 2.67280 2.69411 Alpha virt. eigenvalues -- 2.73534 2.80321 2.85457 2.93268 2.97444 Alpha virt. eigenvalues -- 3.07814 3.19397 3.41083 3.95012 3.97502 Alpha virt. eigenvalues -- 3.99778 4.15166 4.18064 4.28032 4.29250 Alpha virt. eigenvalues -- 4.39729 4.61261 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -14.41858 -14.33890 -14.33663 -14.33552 -10.28024 1 1 N 1S 0.99262 -0.00001 -0.00002 0.00004 -0.00005 2 2S 0.03492 -0.00005 -0.00007 -0.00008 0.00044 3 2PX 0.00004 0.00001 0.00000 -0.00001 0.00018 4 2PY 0.00001 0.00000 0.00002 0.00007 0.00006 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00391 0.00046 0.00067 0.00043 -0.00262 7 3PX -0.00040 0.00024 0.00023 0.00039 -0.00182 8 3PY 0.00025 -0.00004 -0.00025 -0.00022 0.00272 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00848 0.00002 -0.00001 0.00000 -0.00024 11 4YY -0.00841 -0.00002 -0.00004 -0.00009 -0.00039 12 4ZZ -0.00841 -0.00003 -0.00004 -0.00008 0.00031 13 4XY -0.00003 -0.00001 0.00001 -0.00003 -0.00021 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00004 0.00000 0.00000 0.00005 0.99275 17 2S 0.00021 0.00001 0.00000 0.00047 0.04888 18 2PX 0.00019 -0.00001 -0.00003 0.00003 0.00079 19 2PY 0.00030 0.00000 -0.00001 -0.00007 0.00054 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00056 -0.00011 -0.00034 -0.00063 -0.00761 22 3PX 0.00001 -0.00017 -0.00026 -0.00034 0.00075 23 3PY -0.00034 0.00004 0.00004 0.00063 -0.00019 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00006 -0.00002 -0.00004 -0.00022 -0.00906 26 4YY 0.00015 0.00000 0.00000 -0.00025 -0.00904 27 4ZZ -0.00001 0.00000 -0.00001 0.00000 -0.00974 28 4XY 0.00006 0.00000 0.00001 0.00030 0.00002 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 N 1S -0.00007 0.00004 -0.00114 0.99275 -0.00013 32 2S -0.00004 -0.00003 -0.00008 0.03464 0.00027 33 2PX 0.00000 0.00000 0.00001 0.00033 0.00012 34 2PY -0.00005 0.00000 0.00000 0.00164 -0.00014 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00048 0.00028 0.00044 0.00383 -0.00207 37 3PX 0.00026 0.00005 0.00002 -0.00032 -0.00093 38 3PY 0.00005 0.00007 0.00016 -0.00044 -0.00129 39 3PZ 0.00000 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0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00004 -0.00001 0.00000 -0.00001 -0.00005 62 2S 0.00023 0.00002 0.00003 0.00001 -0.00012 63 2PX -0.00031 -0.00005 -0.00002 0.00004 -0.00006 64 2PY 0.00008 0.00001 0.00005 0.00005 0.00014 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00074 -0.00063 -0.00061 -0.00065 0.00065 67 3PX -0.00091 0.00009 0.00057 0.00037 -0.00427 68 3PY -0.00011 -0.00052 0.00029 0.00013 -0.00148 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00015 -0.00013 -0.00003 -0.00004 0.00032 71 4YY 0.00006 0.00002 -0.00006 -0.00008 0.00008 72 4ZZ 0.00000 -0.00003 -0.00002 -0.00003 -0.00001 73 4XY -0.00004 0.00000 0.00007 -0.00001 -0.00007 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00004 0.00000 0.00000 -0.00001 77 2S 0.00001 0.00037 0.00002 -0.00001 -0.00015 78 2PX -0.00003 0.00014 -0.00001 0.00000 -0.00006 79 2PY 0.00000 -0.00008 0.00002 0.00000 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0.00000 0.00000 121 9 N 1S 0.00001 -0.00150 0.99273 0.00112 -0.00004 122 2S 0.00001 -0.00002 0.03467 0.00002 -0.00015 123 2PX 0.00000 0.00000 -0.00012 -0.00001 -0.00005 124 2PY 0.00000 -0.00003 0.00158 0.00001 -0.00003 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S -0.00030 -0.00037 0.00409 0.00048 0.00147 127 3PX -0.00003 -0.00030 -0.00001 -0.00005 -0.00013 128 3PY -0.00009 -0.00006 -0.00056 0.00014 0.00050 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XX 0.00003 0.00007 -0.00789 -0.00009 -0.00005 131 4YY 0.00000 -0.00003 -0.00809 0.00003 -0.00004 132 4ZZ 0.00000 0.00001 -0.00821 -0.00003 -0.00009 133 4XY -0.00001 -0.00006 -0.00002 -0.00003 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 H 1S 0.00029 0.00000 0.00002 0.00005 -0.00035 137 2S -0.00073 0.00002 0.00005 0.00005 -0.00092 138 11 H 1S 0.00001 -0.00001 0.00000 0.00003 -0.00045 139 2S 0.00007 -0.00006 -0.00008 -0.00015 0.00211 140 12 H 1S 0.00001 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0.00000 0.00000 16 2 C 1S 0.00005 -0.00001 0.00000 0.00006 -0.09623 17 2S -0.00034 -0.00005 -0.00007 -0.00016 0.18869 18 2PX 0.00004 0.00003 -0.00003 0.00010 0.09485 19 2PY 0.00013 0.00003 0.00005 0.00011 0.02037 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00360 0.00057 -0.00003 0.00328 0.01768 22 3PX 0.00423 0.00071 0.00016 0.00329 -0.04952 23 3PY 0.00107 -0.00037 -0.00038 -0.00093 0.00166 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00020 0.00005 0.00001 0.00022 0.00526 26 4YY 0.00009 0.00002 -0.00002 0.00017 0.00560 27 4ZZ -0.00013 -0.00001 -0.00003 -0.00005 -0.01373 28 4XY -0.00001 0.00001 -0.00002 0.00007 0.00181 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 N 1S -0.00004 -0.00001 -0.00008 0.00006 -0.08719 32 2S 0.00041 -0.00005 -0.00032 0.00016 0.17012 33 2PX -0.00004 -0.00001 0.00001 0.00003 0.01508 34 2PY -0.00016 0.00001 0.00000 0.00004 0.09018 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 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1S 0.00000 -0.00020 -0.00050 0.00002 0.00000 143 2S 0.00034 -0.00519 -0.00747 0.00031 0.00000 126 127 128 129 130 126 3S 0.80950 127 3PX 0.00000 0.07861 128 3PY 0.00000 0.00000 0.26908 129 3PZ 0.00000 0.00000 0.00000 0.18103 130 4XX -0.00379 0.00000 0.00000 0.00000 0.00089 131 4YY -0.02218 0.00000 0.00000 0.00000 -0.00010 132 4ZZ -0.00869 0.00000 0.00000 0.00000 0.00009 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00003 0.00000 -0.00009 0.00000 0.00000 138 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2S -0.00002 -0.00005 -0.00002 0.00000 0.00000 140 12 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 141 2S -0.00005 0.00000 -0.00058 0.00000 0.00000 142 13 H 1S -0.00571 -0.00616 0.00042 0.00000 0.00023 143 2S -0.02581 -0.01773 0.00120 0.00000 0.00107 131 132 133 134 135 131 4YY 0.00350 132 4ZZ -0.00010 0.00096 133 4XY 0.00000 0.00000 0.00221 134 4XZ 0.00000 0.00000 0.00000 0.00063 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00189 136 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00000 0.00000 0.00000 0.00000 138 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2S 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S 0.00000 0.00000 0.00000 0.00000 0.00000 142 13 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 143 2S 0.00009 0.00000 -0.00009 0.00000 0.00000 136 137 138 139 140 136 10 H 1S 0.20366 137 2S 0.06085 0.05869 138 11 H 1S 0.00000 0.00000 0.21498 139 2S -0.00021 0.00060 0.09706 0.11607 140 12 H 1S 0.00000 0.00011 0.00000 0.00000 0.21801 141 2S 0.00008 0.00121 0.00000 0.00000 0.10929 142 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 142 143 141 2S 0.14682 142 13 H 1S 0.00000 0.21990 143 2S -0.00017 0.10657 0.13594 Gross orbital populations: 1 1 1 N 1S 1.99160 2 2S 0.76471 3 2PX 0.80627 4 2PY 0.82064 5 2PZ 0.94059 6 3S 0.93292 7 3PX 0.38963 8 3PY 0.35872 9 3PZ 0.66634 10 4XX 0.00345 11 4YY 0.01832 12 4ZZ -0.02714 13 4XY 0.01246 14 4XZ 0.00693 15 4YZ 0.00320 16 2 C 1S 1.99166 17 2S 0.72769 18 2PX 0.77478 19 2PY 0.68472 20 2PZ 0.57685 21 3S 0.35926 22 3PX 0.12422 23 3PY 0.10587 24 3PZ 0.36873 25 4XX 0.02401 26 4YY 0.00835 27 4ZZ -0.02761 28 4XY 0.02136 29 4XZ 0.00448 30 4YZ 0.01539 31 3 N 1S 1.99227 32 2S 0.80992 33 2PX 0.76814 34 2PY 0.93931 35 2PZ 0.70170 36 3S 1.02454 37 3PX 0.27108 38 3PY 0.47002 39 3PZ 0.48170 40 4XX -0.00105 41 4YY -0.01627 42 4ZZ -0.01808 43 4XY 0.01401 44 4XZ 0.00473 45 4YZ 0.00921 46 4 C 1S 1.99192 47 2S 0.72168 48 2PX 0.73595 49 2PY 0.73715 50 2PZ 0.58790 51 3S 0.31097 52 3PX -0.04397 53 3PY 0.15110 54 3PZ 0.36766 55 4XX 0.01579 56 4YY 0.00491 57 4ZZ -0.02720 58 4XY 0.02456 59 4XZ 0.01388 60 4YZ 0.00650 61 5 C 1S 1.99189 62 2S 0.71150 63 2PX 0.70765 64 2PY 0.77421 65 2PZ 0.62884 66 3S 0.37052 67 3PX -0.06230 68 3PY 0.11073 69 3PZ 0.40637 70 4XX 0.01315 71 4YY 0.00144 72 4ZZ -0.02506 73 4XY 0.01376 74 4XZ 0.01260 75 4YZ 0.00491 76 6 C 1S 1.99172 77 2S 0.71561 78 2PX 0.73497 79 2PY 0.76480 80 2PZ 0.56036 81 3S 0.44345 82 3PX 0.17807 83 3PY 0.15986 84 3PZ 0.38788 85 4XX 0.00758 86 4YY 0.01812 87 4ZZ -0.02628 88 4XY 0.01559 89 4XZ 0.00953 90 4YZ 0.00313 91 7 N 1S 1.99221 92 2S 0.81209 93 2PX 0.92981 94 2PY 0.81794 95 2PZ 0.66765 96 3S 0.94985 97 3PX 0.49649 98 3PY 0.27198 99 3PZ 0.47467 100 4XX -0.01286 101 4YY -0.00024 102 4ZZ -0.01685 103 4XY 0.00956 104 4XZ 0.00667 105 4YZ 0.00566 106 8 C 1S 1.99173 107 2S 0.72546 108 2PX 0.75710 109 2PY 0.72065 110 2PZ 0.55152 111 3S 0.38548 112 3PX 0.17143 113 3PY 0.13347 114 3PZ 0.36692 115 4XX 0.01452 116 4YY 0.01142 117 4ZZ -0.02719 118 4XY 0.03002 119 4XZ 0.00549 120 4YZ 0.00956 121 9 N 1S 1.99224 122 2S 0.80779 123 2PX 0.77899 124 2PY 0.97400 125 2PZ 0.66529 126 3S 1.01950 127 3PX 0.22332 128 3PY 0.53587 129 3PZ 0.46389 130 4XX -0.00009 131 4YY -0.02148 132 4ZZ -0.01831 133 4XY 0.01653 134 4XZ 0.00607 135 4YZ 0.00718 136 10 H 1S 0.50089 137 2S 0.15531 138 11 H 1S 0.52868 139 2S 0.29447 140 12 H 1S 0.53259 141 2S 0.31761 142 13 H 1S 0.53596 143 2S 0.30847 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.073622 0.326382 -0.064448 -0.052099 0.214175 -0.072351 2 C 0.326382 4.707352 0.518691 -0.085621 -0.075556 0.005036 3 N -0.064448 0.518691 6.800875 0.395679 -0.114404 0.007388 4 C -0.052099 -0.085621 0.395679 4.627530 0.419912 -0.048182 5 C 0.214175 -0.075556 -0.114404 0.419912 4.982378 0.430871 6 C -0.072351 0.005036 0.007388 -0.048182 0.430871 4.921837 7 N 0.004865 0.000020 0.000024 -0.044975 -0.003773 0.457088 8 C 0.000824 -0.000334 0.002703 -0.057527 -0.025415 -0.081754 9 N 0.007523 0.003621 -0.060391 0.424197 -0.080364 -0.036581 10 H 0.309266 -0.022834 0.003378 0.007003 -0.025394 -0.000978 11 H -0.056767 0.383147 -0.037999 0.006311 0.003059 -0.000086 12 H -0.002362 -0.000157 -0.000162 0.002402 -0.065818 0.376922 13 H 0.000019 0.000000 -0.000089 0.004173 0.000542 0.005189 7 8 9 10 11 12 1 N 0.004865 0.000824 0.007523 0.309266 -0.056767 -0.002362 2 C 0.000020 -0.000334 0.003621 -0.022834 0.383147 -0.000157 3 N 0.000024 0.002703 -0.060391 0.003378 -0.037999 -0.000162 4 C -0.044975 -0.057527 0.424197 0.007003 0.006311 0.002402 5 C -0.003773 -0.025415 -0.080364 -0.025394 0.003059 -0.065818 6 C 0.457088 -0.081754 -0.036581 -0.000978 -0.000086 0.376922 7 N 6.712845 0.436101 -0.042604 -0.000007 0.000003 -0.049884 8 C 0.436101 4.726704 0.444911 -0.000022 0.000004 0.005285 9 N -0.042604 0.444911 6.856506 -0.000063 -0.000092 -0.000664 10 H -0.000007 -0.000022 -0.000063 0.384057 0.000389 0.001404 11 H 0.000003 0.000004 -0.000092 0.000389 0.525179 0.000001 12 H -0.049884 0.005285 -0.000664 0.001404 0.000001 0.583403 13 H -0.065087 0.396095 -0.065213 0.000000 0.000000 -0.000174 13 1 N 0.000019 2 C 0.000000 3 N -0.000089 4 C 0.004173 5 C 0.000542 6 C 0.005189 7 N -0.065087 8 C 0.396095 9 N -0.065213 10 H 0.000000 11 H 0.000000 12 H -0.000174 13 H 0.568975 Mulliken atomic charges: 1 1 N -0.688649 2 C 0.240254 3 N -0.451245 4 C 0.401199 5 C 0.339787 6 C 0.035602 7 N -0.404616 8 C 0.152424 9 N -0.450784 10 H 0.343803 11 H 0.176850 12 H 0.149805 13 H 0.155571 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.344846 2 C 0.417104 3 N -0.451245 4 C 0.401199 5 C 0.339787 6 C 0.185406 7 N -0.404616 8 C 0.307996 9 N -0.450784 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.460284 2 C 0.416842 3 N -0.529945 4 C 0.422458 5 C 0.001612 6 C 0.368289 7 N -0.507346 8 C 0.371837 9 N -0.407873 10 H 0.240600 11 H 0.063867 12 H 0.009865 13 H 0.010079 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.219684 2 C 0.480708 3 N -0.529945 4 C 0.422458 5 C 0.001612 6 C 0.378153 7 N -0.507346 8 C 0.381917 9 N -0.407873 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 910.0742 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.3057 Y= 4.6322 Z= 0.0001 Tot= 5.6907 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.4215 YY= -50.9475 ZZ= -51.1108 XY= -8.5856 XZ= -0.0002 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7384 YY= -1.7876 ZZ= -1.9508 XY= -8.5856 XZ= -0.0002 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -38.5761 YYY= 33.9511 ZZZ= 0.0001 XYY= -5.0358 XXY= 1.7822 XXZ= 0.0003 XZZ= -0.3074 YZZ= -0.2081 YYZ= 0.0005 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -713.3290 YYYY= -352.5072 ZZZZ= -47.6450 XXXY= -66.9645 XXXZ= -0.0008 YYYX= -25.9253 YYYZ= 0.0012 ZZZX= -0.0002 ZZZY= 0.0002 XXYY= -185.8144 XXZZ= -144.7153 YYZZ= -70.9360 XXYZ= 0.0011 YYXZ= -0.0010 ZZXY= -1.6760 N-N= 4.116368084897D+02 E-N=-1.780913836233D+03 KE= 4.081553287058D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -14.41858 21.95547 2 (A)--O -14.33890 21.96064 3 (A)--O -14.33663 21.96023 4 (A)--O -14.33552 21.96097 5 (A)--O -10.28024 15.88088 6 (A)--O -10.25624 15.88161 7 (A)--O -10.24971 15.87963 8 (A)--O -10.24962 15.88189 9 (A)--O -10.24687 15.88099 10 (A)--O -1.04490 1.79483 11 (A)--O -0.97644 1.86093 12 (A)--O -0.91368 2.04899 13 (A)--O -0.87337 2.13613 14 (A)--O -0.78579 1.80315 15 (A)--O -0.68116 1.65458 16 (A)--O -0.65733 1.76562 17 (A)--O -0.63510 1.67926 18 (A)--O -0.57947 1.50026 19 (A)--O -0.53170 1.69527 20 (A)--O -0.51703 1.54857 21 (A)--O -0.47220 1.55011 22 (A)--O -0.47119 1.14703 23 (A)--O -0.44427 1.56369 24 (A)--O -0.41503 1.51030 25 (A)--O -0.39753 1.29617 26 (A)--O -0.34381 1.41706 27 (A)--O -0.31280 1.97296 28 (A)--O -0.28778 1.98140 29 (A)--O -0.27524 1.60922 30 (A)--O -0.26131 1.39087 31 (A)--O -0.25140 1.90895 32 (A)--V -0.05061 1.67462 33 (A)--V -0.00702 1.70748 34 (A)--V 0.03320 1.86960 35 (A)--V 0.05397 1.17085 36 (A)--V 0.11587 1.28864 37 (A)--V 0.12229 1.13874 38 (A)--V 0.15073 2.10434 39 (A)--V 0.15841 1.21368 40 (A)--V 0.19156 1.80177 41 (A)--V 0.21939 2.13808 42 (A)--V 0.23973 2.11985 43 (A)--V 0.25236 1.91252 44 (A)--V 0.30727 1.76676 45 (A)--V 0.34077 2.12664 46 (A)--V 0.35015 2.19463 47 (A)--V 0.36177 1.98860 48 (A)--V 0.41290 2.15907 49 (A)--V 0.44549 1.83979 50 (A)--V 0.49660 2.03447 51 (A)--V 0.52963 2.39211 52 (A)--V 0.53109 2.03185 53 (A)--V 0.54582 2.41459 54 (A)--V 0.57926 2.05616 55 (A)--V 0.58707 2.30112 56 (A)--V 0.59232 2.54865 57 (A)--V 0.62011 2.25469 58 (A)--V 0.62448 2.57629 59 (A)--V 0.62632 2.09949 60 (A)--V 0.66970 2.62741 61 (A)--V 0.67273 2.31626 62 (A)--V 0.67555 2.89638 63 (A)--V 0.68510 3.35740 64 (A)--V 0.76290 2.59725 65 (A)--V 0.76351 2.42377 66 (A)--V 0.79509 2.51775 67 (A)--V 0.80473 2.73325 68 (A)--V 0.82726 2.39768 69 (A)--V 0.83166 2.71793 70 (A)--V 0.83259 3.06875 71 (A)--V 0.84080 2.27728 72 (A)--V 0.86423 2.34078 73 (A)--V 0.87539 2.34987 74 (A)--V 0.90441 2.59415 75 (A)--V 0.91520 2.63357 76 (A)--V 0.93801 2.43799 77 (A)--V 0.98183 2.67599 78 (A)--V 0.99478 2.80655 79 (A)--V 1.09914 2.54120 80 (A)--V 1.12476 2.23309 81 (A)--V 1.14874 2.73597 82 (A)--V 1.20904 2.39868 83 (A)--V 1.22364 2.52443 84 (A)--V 1.27640 2.47089 85 (A)--V 1.30322 2.47540 86 (A)--V 1.31753 2.50037 87 (A)--V 1.33908 2.46782 88 (A)--V 1.41643 2.63723 89 (A)--V 1.43778 2.65030 90 (A)--V 1.44784 2.58111 91 (A)--V 1.46504 2.66890 92 (A)--V 1.50395 2.63620 93 (A)--V 1.50503 2.71373 94 (A)--V 1.51792 2.82121 95 (A)--V 1.52180 2.76280 96 (A)--V 1.57910 2.66770 97 (A)--V 1.64972 2.75558 98 (A)--V 1.72364 3.11330 99 (A)--V 1.75171 3.11916 100 (A)--V 1.78665 3.22166 101 (A)--V 1.82992 3.30342 102 (A)--V 1.86861 3.09503 103 (A)--V 1.89451 3.60496 104 (A)--V 1.95831 3.58420 105 (A)--V 2.03028 3.26176 106 (A)--V 2.04656 3.77420 107 (A)--V 2.07958 3.84618 108 (A)--V 2.10861 3.85363 109 (A)--V 2.16197 3.41795 110 (A)--V 2.16261 3.70412 111 (A)--V 2.22078 3.86329 112 (A)--V 2.23995 3.48983 113 (A)--V 2.25895 3.88803 114 (A)--V 2.26564 3.53588 115 (A)--V 2.33308 3.57178 116 (A)--V 2.33654 3.97642 117 (A)--V 2.40100 3.71279 118 (A)--V 2.44531 4.05041 119 (A)--V 2.47444 4.09286 120 (A)--V 2.47881 3.75143 121 (A)--V 2.53487 4.13339 122 (A)--V 2.58771 4.41791 123 (A)--V 2.58837 3.89038 124 (A)--V 2.62068 4.54651 125 (A)--V 2.67280 4.53658 126 (A)--V 2.69411 4.61432 127 (A)--V 2.73534 4.05097 128 (A)--V 2.80321 4.64287 129 (A)--V 2.85457 4.63793 130 (A)--V 2.93268 4.78584 131 (A)--V 2.97444 4.95968 132 (A)--V 3.07814 4.84523 133 (A)--V 3.19397 5.25386 134 (A)--V 3.41083 5.51894 135 (A)--V 3.95012 10.31685 136 (A)--V 3.97502 10.45368 137 (A)--V 3.99778 10.26196 138 (A)--V 4.15166 10.33314 139 (A)--V 4.18064 10.01322 140 (A)--V 4.28032 10.11861 141 (A)--V 4.29250 10.66156 142 (A)--V 4.39729 10.73079 143 (A)--V 4.61261 10.09708 Total kinetic energy from orbitals= 4.081553287058D+02 Exact polarizability: 102.576 -1.891 73.802 0.000 0.000 28.336 Approx polarizability: 175.908 -0.434 142.647 0.000 0.000 44.596 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000137151 -0.000000661 -0.000078743 2 6 0.000042567 0.000005300 0.000058312 3 7 -0.000080323 -0.000006304 -0.000093424 4 6 0.000205566 0.000003967 -0.000000652 5 6 -0.000177421 -0.000001114 0.000014760 6 6 -0.000289452 0.000000510 0.000149238 7 7 0.000201829 -0.000000509 0.000106544 8 6 0.000101419 0.000000205 -0.000319747 9 7 -0.000161190 0.000000138 0.000173217 10 1 0.000008253 -0.000001530 -0.000050064 11 1 0.000052750 0.000000105 -0.000009956 12 1 -0.000005511 0.000000088 0.000013450 13 1 -0.000035637 -0.000000197 0.000037063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319747 RMS 0.000107942 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N 0.000137( 1) -0.000001( 14) -0.000079( 27) 2 C 0.000043( 2) 0.000005( 15) 0.000058( 28) 3 N -0.000080( 3) -0.000006( 16) -0.000093( 29) 4 C 0.000206( 4) 0.000004( 17) -0.000001( 30) 5 C -0.000177( 5) -0.000001( 18) 0.000015( 31) 6 C -0.000289( 6) 0.000001( 19) 0.000149( 32) 7 N 0.000202( 7) -0.000001( 20) 0.000107( 33) 8 C 0.000101( 8) 0.000000( 21) -0.000320( 34) 9 N -0.000161( 9) 0.000000( 22) 0.000173( 35) 10 H 0.000008( 10) -0.000002( 23) -0.000050( 36) 11 H 0.000053( 11) 0.000000( 24) -0.000010( 37) 12 H -0.000006( 12) 0.000000( 25) 0.000013( 38) 13 H -0.000036( 13) 0.000000( 26) 0.000037( 39) ------------------------------------------------------------------------ Internal Forces: Max 0.000319747 RMS 0.000107942 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. 143 basis functions, 268 primitive gaussians, 143 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 411.6368084897 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 143 RedAO= T NBF= 143 NBsUse= 143 1.00D-06 NBFU= 143 The nuclear repulsion energy is now 411.6368084897 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) = -411.942885380 A.U. after 11 cycles Convg = 0.4258D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 143 NBasis= 143 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 143 NOA= 31 NOB= 31 NVA= 112 NVB= 112 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.67D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 68.25 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.41626 -14.34118 -14.33822 -14.33312 -10.27744 Alpha occ. eigenvalues -- -10.25631 -10.25223 -10.25112 -10.24699 -1.04329 Alpha occ. eigenvalues -- -0.97782 -0.91308 -0.87361 -0.78586 -0.68130 Alpha occ. eigenvalues -- -0.65667 -0.63413 -0.57924 -0.53169 -0.51726 Alpha occ. eigenvalues -- -0.47122 -0.47015 -0.44397 -0.41690 -0.39844 Alpha occ. eigenvalues -- -0.34383 -0.31344 -0.28769 -0.27464 -0.26163 Alpha occ. eigenvalues -- -0.25322 Alpha virt. eigenvalues -- -0.05084 -0.00855 0.03502 0.05882 0.11941 Alpha virt. eigenvalues -- 0.12342 0.14969 0.15211 0.19285 0.22091 Alpha virt. eigenvalues -- 0.23953 0.25260 0.30672 0.34038 0.34962 Alpha virt. eigenvalues -- 0.36179 0.41351 0.44378 0.49615 0.52985 Alpha virt. eigenvalues -- 0.53344 0.54710 0.57691 0.58726 0.59034 Alpha virt. eigenvalues -- 0.62219 0.62515 0.62637 0.66788 0.67302 Alpha virt. eigenvalues -- 0.67433 0.68502 0.76468 0.76750 0.79467 Alpha virt. eigenvalues -- 0.80210 0.82891 0.83417 0.83562 0.83930 Alpha virt. eigenvalues -- 0.86139 0.87407 0.90250 0.91295 0.93839 Alpha virt. eigenvalues -- 0.98180 0.99344 1.09869 1.12419 1.15014 Alpha virt. eigenvalues -- 1.20838 1.22238 1.27736 1.30357 1.31885 Alpha virt. eigenvalues -- 1.33871 1.41708 1.43811 1.44788 1.46455 Alpha virt. eigenvalues -- 1.50292 1.50381 1.51938 1.52057 1.57905 Alpha virt. eigenvalues -- 1.64946 1.72370 1.75119 1.78636 1.82980 Alpha virt. eigenvalues -- 1.86866 1.89403 1.95819 2.03040 2.04788 Alpha virt. eigenvalues -- 2.08087 2.10758 2.16181 2.16292 2.21958 Alpha virt. eigenvalues -- 2.23987 2.25960 2.26536 2.33138 2.33713 Alpha virt. eigenvalues -- 2.40119 2.44500 2.47548 2.47953 2.53273 Alpha virt. eigenvalues -- 2.58934 2.58938 2.62022 2.67310 2.69395 Alpha virt. eigenvalues -- 2.73391 2.80194 2.85556 2.93190 2.97444 Alpha virt. eigenvalues -- 3.07950 3.19363 3.40991 3.94818 3.97677 Alpha virt. eigenvalues -- 3.99810 4.15146 4.18325 4.27859 4.29164 Alpha virt. eigenvalues -- 4.39711 4.61230 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.068447 0.325850 -0.063531 -0.053536 0.218310 -0.072687 2 C 0.325850 4.703291 0.517513 -0.084155 -0.075235 0.005040 3 N -0.063531 0.517513 6.797535 0.395851 -0.113731 0.007388 4 C -0.053536 -0.084155 0.395851 4.631541 0.416240 -0.047756 5 C 0.218310 -0.075235 -0.113731 0.416240 4.973933 0.435387 6 C -0.072687 0.005040 0.007388 -0.047756 0.435387 4.921077 7 N 0.004894 0.000013 0.000032 -0.044865 -0.004133 0.456280 8 C 0.000827 -0.000341 0.002735 -0.058330 -0.024887 -0.082967 9 N 0.007528 0.003582 -0.060498 0.423761 -0.081394 -0.035906 10 H 0.309885 -0.022172 0.003331 0.007069 -0.025713 -0.001076 11 H -0.055331 0.383681 -0.037166 0.006253 0.003018 -0.000085 12 H -0.002393 -0.000152 -0.000162 0.002442 -0.063917 0.375737 13 H 0.000020 0.000000 -0.000091 0.004165 0.000570 0.005166 7 8 9 10 11 12 1 N 0.004894 0.000827 0.007528 0.309885 -0.055331 -0.002393 2 C 0.000013 -0.000341 0.003582 -0.022172 0.383681 -0.000152 3 N 0.000032 0.002735 -0.060498 0.003331 -0.037166 -0.000162 4 C -0.044865 -0.058330 0.423761 0.007069 0.006253 0.002442 5 C -0.004133 -0.024887 -0.081394 -0.025713 0.003018 -0.063917 6 C 0.456280 -0.082967 -0.035906 -0.001076 -0.000085 0.375737 7 N 6.723287 0.436884 -0.043413 -0.000006 0.000003 -0.050453 8 C 0.436884 4.726057 0.448706 -0.000023 0.000004 0.005203 9 N -0.043413 0.448706 6.855456 -0.000060 -0.000089 -0.000656 10 H -0.000006 -0.000023 -0.000060 0.379433 0.000347 0.001372 11 H 0.000003 0.000004 -0.000089 0.000347 0.510939 0.000001 12 H -0.050453 0.005203 -0.000656 0.001372 0.000001 0.585268 13 H -0.066652 0.395039 -0.065904 0.000000 0.000000 -0.000183 13 1 N 0.000020 2 C 0.000000 3 N -0.000091 4 C 0.004165 5 C 0.000570 6 C 0.005166 7 N -0.066652 8 C 0.395039 9 N -0.065904 10 H 0.000000 11 H 0.000000 12 H -0.000183 13 H 0.582784 Mulliken atomic charges: 1 1 N -0.688282 2 C 0.243084 3 N -0.449205 4 C 0.401320 5 C 0.341552 6 C 0.034402 7 N -0.411872 8 C 0.151094 9 N -0.451112 10 H 0.347614 11 H 0.188426 12 H 0.147894 13 H 0.145086 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.340669 2 C 0.431510 3 N -0.449205 4 C 0.401320 5 C 0.341552 6 C 0.182296 7 N -0.411872 8 C 0.296181 9 N -0.451112 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.464782 2 C 0.425079 3 N -0.535008 4 C 0.429128 5 C 0.005353 6 C 0.367598 7 N -0.517629 8 C 0.370795 9 N -0.408840 10 H 0.245560 11 H 0.074216 12 H 0.008047 13 H 0.000482 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.219222 2 C 0.499295 3 N -0.535008 4 C 0.429128 5 C 0.005353 6 C 0.375645 7 N -0.517629 8 C 0.371277 9 N -0.408840 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 910.0737 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.7985 Y= 4.6412 Z= 0.0001 Tot= 5.9975 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.3762 YY= -50.9929 ZZ= -51.1101 XY= -8.5543 XZ= -0.0002 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7836 YY= -1.8332 ZZ= -1.9504 XY= -8.5543 XZ= -0.0002 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -42.8724 YYY= 33.9845 ZZZ= 0.0001 XYY= -5.7533 XXY= 1.9552 XXZ= 0.0003 XZZ= -0.5919 YZZ= -0.2078 YYZ= 0.0005 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -711.6945 YYYY= -352.7355 ZZZZ= -47.6424 XXXY= -66.0859 XXXZ= -0.0008 YYYX= -26.0345 YYYZ= 0.0012 ZZZX= -0.0002 ZZZY= 0.0002 XXYY= -186.1663 XXZZ= -144.6915 YYZZ= -70.9703 XXYZ= 0.0012 YYXZ= -0.0010 ZZXY= -1.6564 N-N= 4.116368084897D+02 E-N=-1.780914902972D+03 KE= 4.081533380313D+02 Exact polarizability: 102.643 -1.879 73.780 0.000 0.000 28.327 Approx polarizability: 176.285 -0.253 142.452 0.000 0.000 44.579 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001138164 -0.000304032 -0.000000565 2 6 -0.000536906 0.000036090 0.000005294 3 7 0.001411957 0.000133353 -0.000006316 4 6 -0.001245843 -0.000920586 0.000004005 5 6 -0.000535484 0.001256218 -0.000001158 6 6 -0.001440236 -0.000061790 0.000000455 7 7 0.001566931 -0.000662798 -0.000000480 8 6 -0.000805453 0.000751387 0.000000231 9 7 0.000718117 -0.000119648 0.000000106 10 1 -0.000312189 0.000121216 -0.000001556 11 1 0.000059419 -0.000058645 0.000000097 12 1 -0.000128597 -0.000004902 0.000000089 13 1 0.000110121 -0.000165863 -0.000000201 ------------------------------------------------------------------- Cartesian Forces: Max 0.001566931 RMS 0.000616955 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. 143 basis functions, 268 primitive gaussians, 143 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 411.6368084897 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 143 RedAO= T NBF= 143 NBsUse= 143 1.00D-06 NBFU= 143 The nuclear repulsion energy is now 411.6368084897 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) = -411.937969902 A.U. after 11 cycles Convg = 0.4291D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 143 NBasis= 143 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 143 NOA= 31 NOB= 31 NVA= 112 NVB= 112 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.38D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 68.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.42093 -14.33797 -14.33666 -14.33506 -10.28306 Alpha occ. eigenvalues -- -10.25619 -10.24832 -10.24702 -10.24676 -1.04658 Alpha occ. eigenvalues -- -0.97506 -0.91447 -0.87300 -0.78580 -0.68110 Alpha occ. eigenvalues -- -0.65822 -0.63595 -0.57972 -0.53183 -0.51680 Alpha occ. eigenvalues -- -0.47328 -0.47235 -0.44450 -0.41297 -0.39660 Alpha occ. eigenvalues -- -0.34391 -0.31267 -0.28750 -0.27576 -0.26098 Alpha occ. eigenvalues -- -0.24948 Alpha virt. eigenvalues -- -0.05046 -0.00554 0.03146 0.04907 0.10836 Alpha virt. eigenvalues -- 0.12480 0.15178 0.16433 0.19063 0.21784 Alpha virt. eigenvalues -- 0.23972 0.25223 0.30782 0.34101 0.35069 Alpha virt. eigenvalues -- 0.36197 0.41230 0.44725 0.49669 0.52896 Alpha virt. eigenvalues -- 0.52936 0.54443 0.58156 0.58679 0.59422 Alpha virt. eigenvalues -- 0.61789 0.62397 0.62635 0.67088 0.67242 Alpha virt. eigenvalues -- 0.67731 0.68547 0.75938 0.76111 0.79504 Alpha virt. eigenvalues -- 0.80735 0.82559 0.82917 0.82950 0.84225 Alpha virt. eigenvalues -- 0.86625 0.87756 0.90678 0.91748 0.93769 Alpha virt. eigenvalues -- 0.98178 0.99624 1.09962 1.12521 1.14736 Alpha virt. eigenvalues -- 1.20965 1.22481 1.27560 1.30284 1.31616 Alpha virt. eigenvalues -- 1.33942 1.41570 1.43729 1.44777 1.46560 Alpha virt. eigenvalues -- 1.50497 1.50623 1.51647 1.52316 1.57912 Alpha virt. eigenvalues -- 1.65001 1.72352 1.75216 1.78697 1.83003 Alpha virt. eigenvalues -- 1.86854 1.89499 1.95842 2.03014 2.04520 Alpha virt. eigenvalues -- 2.07817 2.10971 2.16095 2.16341 2.22197 Alpha virt. eigenvalues -- 2.23989 2.25827 2.26603 2.33475 2.33597 Alpha virt. eigenvalues -- 2.40082 2.44555 2.47338 2.47808 2.53700 Alpha virt. eigenvalues -- 2.58597 2.58742 2.62116 2.67248 2.69428 Alpha virt. eigenvalues -- 2.73677 2.80447 2.85357 2.93338 2.97450 Alpha virt. eigenvalues -- 3.07678 3.19431 3.41175 3.95178 3.97349 Alpha virt. eigenvalues -- 3.99741 4.15177 4.17809 4.28189 4.29352 Alpha virt. eigenvalues -- 4.39747 4.61291 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.078919 0.326877 -0.065380 -0.050627 0.209961 -0.072019 2 C 0.326877 4.711708 0.519784 -0.087090 -0.075882 0.005031 3 N -0.065380 0.519784 6.804362 0.395392 -0.115030 0.007387 4 C -0.050627 -0.087090 0.395392 4.623920 0.423393 -0.048624 5 C 0.209961 -0.075882 -0.115030 0.423393 4.991149 0.426172 6 C -0.072019 0.005031 0.007387 -0.048624 0.426172 4.922983 7 N 0.004835 0.000027 0.000016 -0.045080 -0.003382 0.457735 8 C 0.000822 -0.000326 0.002669 -0.056728 -0.025942 -0.080517 9 N 0.007517 0.003659 -0.060307 0.424568 -0.079341 -0.037255 10 H 0.308589 -0.023515 0.003424 0.006933 -0.025063 -0.000876 11 H -0.058238 0.382357 -0.038850 0.006363 0.003100 -0.000086 12 H -0.002331 -0.000162 -0.000161 0.002362 -0.067707 0.378092 13 H 0.000019 0.000000 -0.000087 0.004176 0.000515 0.005209 7 8 9 10 11 12 1 N 0.004835 0.000822 0.007517 0.308589 -0.058238 -0.002331 2 C 0.000027 -0.000326 0.003659 -0.023515 0.382357 -0.000162 3 N 0.000016 0.002669 -0.060307 0.003424 -0.038850 -0.000161 4 C -0.045080 -0.056728 0.424568 0.006933 0.006363 0.002362 5 C -0.003382 -0.025942 -0.079341 -0.025063 0.003100 -0.067707 6 C 0.457735 -0.080517 -0.037255 -0.000876 -0.000086 0.378092 7 N 6.702654 0.435235 -0.041796 -0.000007 0.000003 -0.049331 8 C 0.435235 4.727580 0.441090 -0.000021 0.000004 0.005368 9 N -0.041796 0.441090 6.857636 -0.000067 -0.000094 -0.000673 10 H -0.000007 -0.000021 -0.000067 0.388758 0.000434 0.001436 11 H 0.000003 0.000004 -0.000094 0.000434 0.539916 0.000001 12 H -0.049331 0.005368 -0.000673 0.001436 0.000001 0.581562 13 H -0.063568 0.396936 -0.064516 0.000000 0.000000 -0.000166 13 1 N 0.000019 2 C 0.000000 3 N -0.000087 4 C 0.004176 5 C 0.000515 6 C 0.005209 7 N -0.063568 8 C 0.396936 9 N -0.064516 10 H 0.000000 11 H 0.000000 12 H -0.000166 13 H 0.555564 Mulliken atomic charges: 1 1 N -0.688945 2 C 0.237532 3 N -0.453219 4 C 0.401044 5 C 0.338056 6 C 0.036766 7 N -0.397339 8 C 0.153830 9 N -0.450421 10 H 0.339976 11 H 0.165090 12 H 0.151710 13 H 0.165919 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.348968 2 C 0.402622 3 N -0.453219 4 C 0.401044 5 C 0.338056 6 C 0.188476 7 N -0.397339 8 C 0.319749 9 N -0.450421 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.455528 2 C 0.408474 3 N -0.524605 4 C 0.415406 5 C -0.002015 6 C 0.368818 7 N -0.496993 8 C 0.372935 9 N -0.406775 10 H 0.235589 11 H 0.053409 12 H 0.011695 13 H 0.019591 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.219939 2 C 0.461883 3 N -0.524605 4 C 0.415406 5 C -0.002015 6 C 0.380512 7 N -0.496993 8 C 0.392526 9 N -0.406775 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 910.0813 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8131 Y= 4.6231 Z= 0.0001 Tot= 5.4117 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.4741 YY= -50.9032 ZZ= -51.1121 XY= -8.6158 XZ= -0.0002 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6890 YY= -1.7401 ZZ= -1.9489 XY= -8.6158 XZ= -0.0002 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.2720 YYY= 33.9158 ZZZ= 0.0001 XYY= -4.3211 XXY= 1.6132 XXZ= 0.0003 XZZ= -0.0231 YZZ= -0.2085 YYZ= 0.0005 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -715.1119 YYYY= -352.2856 ZZZZ= -47.6488 XXXY= -67.8270 XXXZ= -0.0008 YYYX= -25.8113 YYYZ= 0.0012 ZZZX= -0.0002 ZZZY= 0.0002 XXYY= -185.4743 XXZZ= -144.7455 YYZZ= -70.9032 XXYZ= 0.0011 YYXZ= -0.0010 ZZXY= -1.6950 N-N= 4.116368084897D+02 E-N=-1.780912080921D+03 KE= 4.081573400544D+02 Exact polarizability: 102.538 -1.902 73.828 0.000 0.000 28.346 Approx polarizability: 175.628 -0.608 142.849 0.000 0.000 44.614 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000796329 0.000290573 -0.000000702 2 6 0.000516248 -0.000162447 0.000005312 3 7 -0.001407083 0.000089198 -0.000006309 4 6 0.001565106 0.000659209 0.000003997 5 6 0.000197989 -0.001053826 -0.000001130 6 6 0.000788636 0.000117284 0.000000453 7 7 -0.001297484 0.000290501 -0.000000480 8 6 0.001308590 -0.000321312 0.000000244 9 7 -0.001171601 -0.000015229 0.000000100 10 1 0.000366990 -0.000032057 -0.000001495 11 1 -0.000005269 0.000020833 0.000000132 12 1 0.000107941 -0.000009399 0.000000085 13 1 -0.000173735 0.000126672 -0.000000208 ------------------------------------------------------------------- Cartesian Forces: Max 0.001565106 RMS 0.000573328 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. 143 basis functions, 268 primitive gaussians, 143 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 411.6368084897 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 143 RedAO= T NBF= 143 NBsUse= 143 1.00D-06 NBFU= 143 The nuclear repulsion energy is now 411.6368084897 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) = -411.936932478 A.U. after 10 cycles Convg = 0.9338D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 143 NBasis= 143 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 143 NOA= 31 NOB= 31 NVA= 112 NVB= 112 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 8.20D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 68.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.41981 -14.33972 -14.33584 -14.33491 -10.28020 Alpha occ. eigenvalues -- -10.25615 -10.25129 -10.24903 -10.24773 -1.04544 Alpha occ. eigenvalues -- -0.97659 -0.91403 -0.87346 -0.78640 -0.68190 Alpha occ. eigenvalues -- -0.65763 -0.63582 -0.58049 -0.53197 -0.51760 Alpha occ. eigenvalues -- -0.47253 -0.47164 -0.44518 -0.41482 -0.39781 Alpha occ. eigenvalues -- -0.34398 -0.31171 -0.28729 -0.27515 -0.26174 Alpha occ. eigenvalues -- -0.25110 Alpha virt. eigenvalues -- -0.05105 -0.00708 0.03327 0.04882 0.11523 Alpha virt. eigenvalues -- 0.11754 0.15053 0.16058 0.19031 0.21942 Alpha virt. eigenvalues -- 0.23843 0.25268 0.30783 0.34045 0.34985 Alpha virt. eigenvalues -- 0.36088 0.41248 0.44568 0.49598 0.52851 Alpha virt. eigenvalues -- 0.53093 0.54476 0.57874 0.58626 0.59236 Alpha virt. eigenvalues -- 0.62005 0.62570 0.62652 0.67007 0.67166 Alpha virt. eigenvalues -- 0.67589 0.68520 0.76163 0.76427 0.79389 Alpha virt. eigenvalues -- 0.80460 0.82654 0.83061 0.83341 0.84264 Alpha virt. eigenvalues -- 0.86261 0.87584 0.90435 0.91578 0.93787 Alpha virt. eigenvalues -- 0.98131 0.99387 1.09891 1.12458 1.14906 Alpha virt. eigenvalues -- 1.20861 1.22310 1.27650 1.30270 1.31745 Alpha virt. eigenvalues -- 1.33862 1.41622 1.43773 1.44619 1.46490 Alpha virt. eigenvalues -- 1.50371 1.50503 1.51771 1.52173 1.57962 Alpha virt. eigenvalues -- 1.65007 1.72326 1.75179 1.78592 1.82986 Alpha virt. eigenvalues -- 1.86778 1.89414 1.95790 2.03038 2.04641 Alpha virt. eigenvalues -- 2.07902 2.10827 2.16174 2.16230 2.22056 Alpha virt. eigenvalues -- 2.24001 2.25855 2.26569 2.33232 2.33643 Alpha virt. eigenvalues -- 2.40051 2.44566 2.47390 2.47915 2.53467 Alpha virt. eigenvalues -- 2.58762 2.58841 2.62072 2.67296 2.69409 Alpha virt. eigenvalues -- 2.73525 2.80293 2.85426 2.93261 2.97453 Alpha virt. eigenvalues -- 3.07808 3.19372 3.41068 3.94959 3.97392 Alpha virt. eigenvalues -- 3.99817 4.15087 4.18051 4.28092 4.29292 Alpha virt. eigenvalues -- 4.39734 4.61201 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.082662 0.321540 -0.063484 -0.052687 0.213801 -0.072917 2 C 0.321540 4.712285 0.518332 -0.083745 -0.077279 0.005069 3 N -0.063484 0.518332 6.793495 0.394231 -0.114429 0.007331 4 C -0.052687 -0.083745 0.394231 4.632091 0.414053 -0.048198 5 C 0.213801 -0.077279 -0.114429 0.414053 4.993487 0.431156 6 C -0.072917 0.005069 0.007331 -0.048198 0.431156 4.924575 7 N 0.004882 0.000023 0.000014 -0.045803 -0.003786 0.457846 8 C 0.000808 -0.000351 0.002822 -0.055974 -0.026098 -0.081604 9 N 0.007436 0.003812 -0.060880 0.422583 -0.080290 -0.036501 10 H 0.308320 -0.022863 0.003383 0.007211 -0.026172 -0.000981 11 H -0.057670 0.383362 -0.037499 0.006414 0.002980 -0.000085 12 H -0.002423 -0.000167 -0.000165 0.002377 -0.067500 0.375495 13 H 0.000019 0.000000 -0.000085 0.004273 0.000525 0.005148 7 8 9 10 11 12 1 N 0.004882 0.000808 0.007436 0.308320 -0.057670 -0.002423 2 C 0.000023 -0.000351 0.003812 -0.022863 0.383362 -0.000167 3 N 0.000014 0.002822 -0.060880 0.003383 -0.037499 -0.000165 4 C -0.045803 -0.055974 0.422583 0.007211 0.006414 0.002377 5 C -0.003786 -0.026098 -0.080290 -0.026172 0.002980 -0.067500 6 C 0.457846 -0.081604 -0.036501 -0.000981 -0.000085 0.375495 7 N 6.720022 0.432112 -0.041989 -0.000006 0.000003 -0.050909 8 C 0.432112 4.727274 0.446448 -0.000024 0.000004 0.005278 9 N -0.041989 0.446448 6.847421 -0.000062 -0.000089 -0.000676 10 H -0.000006 -0.000024 -0.000062 0.391729 0.000467 0.001457 11 H 0.000003 0.000004 -0.000089 0.000467 0.524661 0.000001 12 H -0.050909 0.005278 -0.000676 0.001457 0.000001 0.598576 13 H -0.065176 0.396523 -0.063918 0.000000 0.000000 -0.000179 13 1 N 0.000019 2 C 0.000000 3 N -0.000085 4 C 0.004273 5 C 0.000525 6 C 0.005148 7 N -0.065176 8 C 0.396523 9 N -0.063918 10 H 0.000000 11 H 0.000000 12 H -0.000179 13 H 0.561978 Mulliken atomic charges: 1 1 N -0.690287 2 C 0.239982 3 N -0.443066 4 C 0.403172 5 C 0.339552 6 C 0.033667 7 N -0.407233 8 C 0.152783 9 N -0.443295 10 H 0.337543 11 H 0.177451 12 H 0.138836 13 H 0.160893 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.352743 2 C 0.417433 3 N -0.443066 4 C 0.403172 5 C 0.339552 6 C 0.172503 7 N -0.407233 8 C 0.313676 9 N -0.443295 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.460381 2 C 0.417912 3 N -0.524040 4 C 0.426431 5 C 0.000216 6 C 0.366869 7 N -0.510001 8 C 0.371222 9 N -0.400418 10 H 0.232554 11 H 0.064356 12 H 0.000315 13 H 0.014965 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.227828 2 C 0.482269 3 N -0.524040 4 C 0.426431 5 C 0.000216 6 C 0.367184 7 N -0.510001 8 C 0.386187 9 N -0.400418 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 910.1273 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2966 Y= 4.2772 Z= 0.0001 Tot= 5.4002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.3663 YY= -51.0711 ZZ= -51.1139 XY= -8.6429 XZ= -0.0002 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8175 YY= -1.8873 ZZ= -1.9302 XY= -8.6429 XZ= -0.0002 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -38.3175 YYY= 32.2595 ZZZ= 0.0001 XYY= -5.0508 XXY= 0.7456 XXZ= 0.0003 XZZ= -0.3072 YZZ= -0.3932 YYZ= 0.0005 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.3083 YYYY= -354.0975 ZZZZ= -47.6551 XXXY= -67.2415 XXXZ= -0.0008 YYYX= -26.3725 YYYZ= 0.0012 ZZZX= -0.0002 ZZZY= 0.0002 XXYY= -185.9366 XXZZ= -144.6927 YYZZ= -70.9903 XXYZ= 0.0011 YYXZ= -0.0010 ZZXY= -1.7213 N-N= 4.116368084897D+02 E-N=-1.780893849133D+03 KE= 4.081579868346D+02 Exact polarizability: 102.587 -1.916 73.993 0.000 0.000 28.345 Approx polarizability: 176.077 -0.587 142.964 0.000 0.000 44.617 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000297408 0.001047234 -0.000000735 2 6 -0.000093439 -0.001755270 0.000005333 3 7 -0.000403583 0.001112978 -0.000006321 4 6 0.000461786 -0.000763215 0.000003999 5 6 0.000340998 0.000741245 -0.000001106 6 6 -0.000686517 -0.000912415 0.000000444 7 7 0.000174101 0.000737783 -0.000000476 8 6 0.000516967 -0.000672875 0.000000233 9 7 -0.000496216 0.000785225 0.000000101 10 1 0.000094563 -0.000314961 -0.000001470 11 1 0.000018258 -0.000180773 0.000000110 12 1 -0.000034080 0.000231363 0.000000091 13 1 -0.000190246 -0.000056318 -0.000000203 ------------------------------------------------------------------- Cartesian Forces: Max 0.001755270 RMS 0.000527074 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. 143 basis functions, 268 primitive gaussians, 143 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 411.6368084897 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 143 RedAO= T NBF= 143 NBsUse= 143 1.00D-06 NBFU= 143 The nuclear repulsion energy is now 411.6368084897 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) = -411.943820052 A.U. after 10 cycles Convg = 0.9156D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 143 NBasis= 143 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 143 NOA= 31 NOB= 31 NVA= 112 NVB= 112 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 7.38D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 68.17 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.41736 -14.33811 -14.33745 -14.33616 -10.28028 Alpha occ. eigenvalues -- -10.25634 -10.25022 -10.24814 -10.24602 -1.04439 Alpha occ. eigenvalues -- -0.97632 -0.91335 -0.87330 -0.78521 -0.68046 Alpha occ. eigenvalues -- -0.65708 -0.63437 -0.57849 -0.53146 -0.51647 Alpha occ. eigenvalues -- -0.47189 -0.47078 -0.44339 -0.41519 -0.39729 Alpha occ. eigenvalues -- -0.34363 -0.31395 -0.28832 -0.27533 -0.26089 Alpha occ. eigenvalues -- -0.25162 Alpha virt. eigenvalues -- -0.05018 -0.00699 0.03312 0.05907 0.11592 Alpha virt. eigenvalues -- 0.12727 0.15092 0.15644 0.19285 0.21932 Alpha virt. eigenvalues -- 0.24101 0.25204 0.30670 0.34106 0.35043 Alpha virt. eigenvalues -- 0.36268 0.41332 0.44528 0.49716 0.53073 Alpha virt. eigenvalues -- 0.53122 0.54688 0.57981 0.58764 0.59248 Alpha virt. eigenvalues -- 0.62009 0.62334 0.62606 0.66928 0.67383 Alpha virt. eigenvalues -- 0.67522 0.68505 0.76254 0.76416 0.79612 Alpha virt. eigenvalues -- 0.80483 0.82754 0.82991 0.83491 0.83925 Alpha virt. eigenvalues -- 0.86573 0.87495 0.90472 0.91467 0.93805 Alpha virt. eigenvalues -- 0.98241 0.99573 1.09934 1.12493 1.14842 Alpha virt. eigenvalues -- 1.20944 1.22418 1.27629 1.30371 1.31761 Alpha virt. eigenvalues -- 1.33952 1.41662 1.43780 1.44951 1.46517 Alpha virt. eigenvalues -- 1.50417 1.50502 1.51812 1.52186 1.57859 Alpha virt. eigenvalues -- 1.64936 1.72399 1.75160 1.78739 1.82997 Alpha virt. eigenvalues -- 1.86942 1.89487 1.95871 2.03018 2.04668 Alpha virt. eigenvalues -- 2.08014 2.10892 2.16220 2.16291 2.22099 Alpha virt. eigenvalues -- 2.23987 2.25933 2.26557 2.33382 2.33664 Alpha virt. eigenvalues -- 2.40148 2.44489 2.47499 2.47846 2.53508 Alpha virt. eigenvalues -- 2.58778 2.58833 2.62061 2.67266 2.69412 Alpha virt. eigenvalues -- 2.73542 2.80348 2.85486 2.93274 2.97435 Alpha virt. eigenvalues -- 3.07818 3.19422 3.41097 3.95061 3.97608 Alpha virt. eigenvalues -- 3.99739 4.15244 4.18078 4.27970 4.29208 Alpha virt. eigenvalues -- 4.39723 4.61320 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.064677 0.331155 -0.065402 -0.051504 0.214580 -0.071793 2 C 0.331155 4.702621 0.518928 -0.087450 -0.073888 0.005002 3 N -0.065402 0.518928 6.808471 0.397006 -0.114332 0.007445 4 C -0.051504 -0.087450 0.397006 4.623313 0.425585 -0.048170 5 C 0.214580 -0.073888 -0.114332 0.425585 4.971489 0.430559 6 C -0.071793 0.005002 0.007445 -0.048170 0.430559 4.919286 7 N 0.004847 0.000016 0.000034 -0.044156 -0.003769 0.456317 8 C 0.000840 -0.000316 0.002583 -0.059028 -0.024753 -0.081894 9 N 0.007612 0.003429 -0.059921 0.425671 -0.080395 -0.036676 10 H 0.310068 -0.022790 0.003370 0.006804 -0.024645 -0.000974 11 H -0.055866 0.382934 -0.038508 0.006210 0.003136 -0.000087 12 H -0.002306 -0.000147 -0.000158 0.002423 -0.064186 0.378110 13 H 0.000020 0.000000 -0.000093 0.004072 0.000560 0.005230 7 8 9 10 11 12 1 N 0.004847 0.000840 0.007612 0.310068 -0.055866 -0.002306 2 C 0.000016 -0.000316 0.003429 -0.022790 0.382934 -0.000147 3 N 0.000034 0.002583 -0.059921 0.003370 -0.038508 -0.000158 4 C -0.044156 -0.059028 0.425671 0.006804 0.006210 0.002423 5 C -0.003769 -0.024753 -0.080395 -0.024645 0.003136 -0.064186 6 C 0.456317 -0.081894 -0.036676 -0.000974 -0.000087 0.378110 7 N 6.705751 0.439998 -0.043196 -0.000007 0.000003 -0.048884 8 C 0.439998 4.726388 0.443213 -0.000020 0.000004 0.005288 9 N -0.043196 0.443213 6.865894 -0.000065 -0.000094 -0.000653 10 H -0.000007 -0.000020 -0.000065 0.376616 0.000316 0.001352 11 H 0.000003 0.000004 -0.000094 0.000316 0.525693 0.000001 12 H -0.048884 0.005288 -0.000653 0.001352 0.000001 0.568713 13 H -0.064990 0.395610 -0.066548 0.000000 0.000000 -0.000170 13 1 N 0.000020 2 C 0.000000 3 N -0.000093 4 C 0.004072 5 C 0.000560 6 C 0.005230 7 N -0.064990 8 C 0.395610 9 N -0.066548 10 H 0.000000 11 H 0.000000 12 H -0.000170 13 H 0.576091 Mulliken atomic charges: 1 1 N -0.686927 2 C 0.240504 3 N -0.459423 4 C 0.399224 5 C 0.340058 6 C 0.037644 7 N -0.401963 8 C 0.152086 9 N -0.458273 10 H 0.349977 11 H 0.176257 12 H 0.160617 13 H 0.150218 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.336951 2 C 0.416761 3 N -0.459423 4 C 0.399224 5 C 0.340058 6 C 0.198261 7 N -0.401963 8 C 0.302305 9 N -0.458273 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.459983 2 C 0.415768 3 N -0.535877 4 C 0.418347 5 C 0.003090 6 C 0.369774 7 N -0.504729 8 C 0.372534 9 N -0.415254 10 H 0.248462 11 H 0.063387 12 H 0.019294 13 H 0.005186 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.211521 2 C 0.479156 3 N -0.535877 4 C 0.418347 5 C 0.003090 6 C 0.389068 7 N -0.504729 8 C 0.377720 9 N -0.415254 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 910.0252 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.3147 Y= 4.9862 Z= 0.0001 Tot= 5.9875 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.4778 YY= -50.8281 ZZ= -51.1080 XY= -8.5278 XZ= -0.0002 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6602 YY= -1.6902 ZZ= -1.9700 XY= -8.5278 XZ= -0.0002 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -38.8340 YYY= 35.6307 ZZZ= 0.0001 XYY= -5.0216 XXY= 2.8171 XXZ= 0.0003 XZZ= -0.3077 YZZ= -0.0235 YYZ= 0.0005 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -714.3630 YYYY= -350.9669 ZZZZ= -47.6356 XXXY= -66.6786 XXXZ= -0.0008 YYYX= -25.4785 YYYZ= 0.0012 ZZZX= -0.0002 ZZZY= 0.0002 XXYY= -185.7059 XXZZ= -144.7395 YYZZ= -70.8844 XXYZ= 0.0012 YYXZ= -0.0010 ZZXY= -1.6307 N-N= 4.116368084897D+02 E-N=-1.780933224028D+03 KE= 4.081526412925D+02 Exact polarizability: 102.565 -1.868 73.622 0.000 0.000 28.328 Approx polarizability: 175.745 -0.287 142.353 0.000 0.000 44.576 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000027759 -0.001063387 -0.000000534 2 6 0.000096885 0.001607626 0.000005276 3 7 0.000358811 -0.000893712 -0.000006306 4 6 -0.000106161 0.000545097 0.000004004 5 6 -0.000662599 -0.000573937 -0.000001181 6 6 0.000032125 0.000956626 0.000000463 7 7 0.000072304 -0.001133669 -0.000000484 8 6 -0.000005909 0.001126680 0.000000242 9 7 0.000032630 -0.000947815 0.000000104 10 1 -0.000036957 0.000422428 -0.000001580 11 1 0.000080068 0.000142563 0.000000118 12 1 0.000012604 -0.000208127 0.000000082 13 1 0.000098441 0.000019627 -0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.001607626 RMS 0.000515537 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. 143 basis functions, 268 primitive gaussians, 143 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 411.6368084897 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 143 RedAO= T NBF= 143 NBsUse= 143 1.00D-06 NBFU= 143 The nuclear repulsion energy is now 411.6368085109 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) = -411.940295021 A.U. after 9 cycles Convg = 0.5497D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 143 NBasis= 143 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 143 NOA= 31 NOB= 31 NVA= 112 NVB= 112 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.42D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 68.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.41858 -14.33891 -14.33663 -14.33553 -10.28024 Alpha occ. eigenvalues -- -10.25624 -10.24971 -10.24962 -10.24687 -1.04490 Alpha occ. eigenvalues -- -0.97644 -0.91369 -0.87338 -0.78579 -0.68116 Alpha occ. eigenvalues -- -0.65734 -0.63511 -0.57947 -0.53170 -0.51704 Alpha occ. eigenvalues -- -0.47221 -0.47118 -0.44427 -0.41503 -0.39753 Alpha occ. eigenvalues -- -0.34381 -0.31280 -0.28779 -0.27524 -0.26131 Alpha occ. eigenvalues -- -0.25140 Alpha virt. eigenvalues -- -0.05061 -0.00703 0.03320 0.05397 0.11587 Alpha virt. eigenvalues -- 0.12229 0.15072 0.15841 0.19155 0.21939 Alpha virt. eigenvalues -- 0.23973 0.25235 0.30727 0.34076 0.35015 Alpha virt. eigenvalues -- 0.36177 0.41289 0.44548 0.49662 0.52944 Alpha virt. eigenvalues -- 0.53121 0.54587 0.57920 0.58710 0.59232 Alpha virt. eigenvalues -- 0.61995 0.62444 0.62652 0.66965 0.67270 Alpha virt. eigenvalues -- 0.67563 0.68510 0.76289 0.76352 0.79509 Alpha virt. eigenvalues -- 0.80473 0.82724 0.83167 0.83261 0.84079 Alpha virt. eigenvalues -- 0.86423 0.87539 0.90441 0.91521 0.93801 Alpha virt. eigenvalues -- 0.98183 0.99478 1.09914 1.12476 1.14874 Alpha virt. eigenvalues -- 1.20903 1.22364 1.27640 1.30322 1.31753 Alpha virt. eigenvalues -- 1.33908 1.41643 1.43778 1.44784 1.46504 Alpha virt. eigenvalues -- 1.50395 1.50503 1.51792 1.52180 1.57910 Alpha virt. eigenvalues -- 1.64972 1.72364 1.75171 1.78665 1.82992 Alpha virt. eigenvalues -- 1.86861 1.89451 1.95831 2.03028 2.04655 Alpha virt. eigenvalues -- 2.07958 2.10860 2.16197 2.16261 2.22078 Alpha virt. eigenvalues -- 2.23995 2.25895 2.26564 2.33308 2.33654 Alpha virt. eigenvalues -- 2.40100 2.44530 2.47444 2.47881 2.53487 Alpha virt. eigenvalues -- 2.58770 2.58837 2.62068 2.67280 2.69411 Alpha virt. eigenvalues -- 2.73534 2.80321 2.85457 2.93267 2.97444 Alpha virt. eigenvalues -- 3.07814 3.19397 3.41083 3.95012 3.97502 Alpha virt. eigenvalues -- 3.99778 4.15166 4.18064 4.28032 4.29250 Alpha virt. eigenvalues -- 4.39729 4.61261 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.073746 0.326329 -0.064432 -0.052084 0.214087 -0.072375 2 C 0.326329 4.707461 0.518630 -0.085612 -0.075550 0.005036 3 N -0.064432 0.518630 6.800940 0.395643 -0.114400 0.007389 4 C -0.052084 -0.085612 0.395643 4.627654 0.419853 -0.048164 5 C 0.214087 -0.075550 -0.114400 0.419853 4.982586 0.430768 6 C -0.072375 0.005036 0.007389 -0.048164 0.430768 4.922041 7 N 0.004867 0.000020 0.000024 -0.044987 -0.003727 0.456987 8 C 0.000824 -0.000334 0.002703 -0.057508 -0.025438 -0.081727 9 N 0.007526 0.003619 -0.060385 0.424126 -0.080347 -0.036601 10 H 0.309270 -0.022835 0.003378 0.007003 -0.025398 -0.000979 11 H -0.056770 0.383150 -0.038002 0.006311 0.003060 -0.000086 12 H -0.002363 -0.000157 -0.000162 0.002402 -0.065822 0.376931 13 H 0.000019 0.000000 -0.000089 0.004173 0.000542 0.005189 7 8 9 10 11 12 1 N 0.004867 0.000824 0.007526 0.309270 -0.056770 -0.002363 2 C 0.000020 -0.000334 0.003619 -0.022835 0.383150 -0.000157 3 N 0.000024 0.002703 -0.060385 0.003378 -0.038002 -0.000162 4 C -0.044987 -0.057508 0.424126 0.007003 0.006311 0.002402 5 C -0.003727 -0.025438 -0.080347 -0.025398 0.003060 -0.065822 6 C 0.456987 -0.081727 -0.036601 -0.000979 -0.000086 0.376931 7 N 6.712939 0.436054 -0.042587 -0.000007 0.000003 -0.049889 8 C 0.436054 4.726789 0.444863 -0.000022 0.000004 0.005286 9 N -0.042587 0.444863 6.856595 -0.000063 -0.000092 -0.000664 10 H -0.000007 -0.000022 -0.000063 0.384058 0.000389 0.001403 11 H 0.000003 0.000004 -0.000092 0.000389 0.525178 0.000001 12 H -0.049889 0.005286 -0.000664 0.001403 0.000001 0.583401 13 H -0.065088 0.396097 -0.065214 0.000000 0.000000 -0.000174 13 1 N 0.000019 2 C 0.000000 3 N -0.000089 4 C 0.004173 5 C 0.000542 6 C 0.005189 7 N -0.065088 8 C 0.396097 9 N -0.065214 10 H 0.000000 11 H 0.000000 12 H -0.000174 13 H 0.568971 Mulliken atomic charges: 1 1 N -0.688644 2 C 0.240243 3 N -0.451237 4 C 0.401191 5 C 0.339788 6 C 0.035591 7 N -0.404607 8 C 0.152410 9 N -0.450774 10 H 0.343804 11 H 0.176852 12 H 0.149808 13 H 0.155575 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.344839 2 C 0.417095 3 N -0.451237 4 C 0.401191 5 C 0.339788 6 C 0.185399 7 N -0.404607 8 C 0.307986 9 N -0.450774 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.460299 2 C 0.416850 3 N -0.529933 4 C 0.422375 5 C 0.001625 6 C 0.368273 7 N -0.507340 8 C 0.371801 9 N -0.407803 10 H 0.240599 11 H 0.063874 12 H 0.009882 13 H 0.010095 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.219699 2 C 0.480724 3 N -0.529933 4 C 0.422375 5 C 0.001625 6 C 0.378155 7 N -0.507340 8 C 0.381896 9 N -0.407803 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 910.0743 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.3057 Y= 4.6321 Z= -0.1360 Tot= 5.6923 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.4215 YY= -50.9475 ZZ= -51.1111 XY= -8.5856 XZ= -0.0078 YZ= 0.0050 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7385 YY= -1.7875 ZZ= -1.9511 XY= -8.5856 XZ= -0.0078 YZ= 0.0050 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -38.5759 YYY= 33.9510 ZZZ= -0.1644 XYY= -5.0358 XXY= 1.7823 XXZ= -0.4077 XZZ= -0.3074 YZZ= -0.2081 YYZ= -0.1971 XYZ= -0.0162 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -713.3281 YYYY= -352.5067 ZZZZ= -47.6456 XXXY= -66.9644 XXXZ= -0.0059 YYYX= -25.9252 YYYZ= 0.0067 ZZZX= -0.0049 ZZZY= 0.0004 XXYY= -185.8141 XXZZ= -144.7161 YYZZ= -70.9363 XXYZ= 0.0316 YYXZ= -0.0519 ZZXY= -1.6760 N-N= 4.116368085109D+02 E-N=-1.780913765152D+03 KE= 4.081553007484D+02 Exact polarizability: 102.574 -1.891 73.802 -0.010 0.009 28.336 Approx polarizability: 175.908 -0.434 142.647 -0.033 0.044 44.597 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000159295 -0.000004740 0.000585982 2 6 0.000005153 -0.000071525 -0.000149900 3 7 -0.000019662 0.000120338 0.000585025 4 6 0.000175498 -0.000105900 -0.000330855 5 6 -0.000160122 0.000080194 -0.000301239 6 6 -0.000323981 0.000024256 -0.000038389 7 7 0.000116505 -0.000195715 0.000507908 8 6 0.000253656 0.000219794 -0.000151049 9 7 -0.000228193 -0.000064880 0.000500713 10 1 0.000033090 0.000038594 -0.000657082 11 1 0.000049438 -0.000019017 -0.000232565 12 1 -0.000011675 -0.000007871 -0.000157280 13 1 -0.000049003 -0.000013529 -0.000161268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000657082 RMS 0.000249713 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. 143 basis functions, 268 primitive gaussians, 143 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 411.6368084897 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 143 RedAO= T NBF= 143 NBsUse= 143 1.00D-06 NBFU= 143 The nuclear repulsion energy is now 411.6368084685 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) = -411.940295145 A.U. after 9 cycles Convg = 0.5549D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 143 NBasis= 143 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 143 NOA= 31 NOB= 31 NVA= 112 NVB= 112 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 5.78D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 68.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.41858 -14.33891 -14.33663 -14.33553 -10.28024 Alpha occ. eigenvalues -- -10.25624 -10.24971 -10.24962 -10.24687 -1.04490 Alpha occ. eigenvalues -- -0.97644 -0.91369 -0.87338 -0.78579 -0.68116 Alpha occ. eigenvalues -- -0.65734 -0.63511 -0.57947 -0.53170 -0.51704 Alpha occ. eigenvalues -- -0.47221 -0.47118 -0.44427 -0.41503 -0.39753 Alpha occ. eigenvalues -- -0.34381 -0.31280 -0.28779 -0.27524 -0.26131 Alpha occ. eigenvalues -- -0.25140 Alpha virt. eigenvalues -- -0.05061 -0.00703 0.03320 0.05397 0.11587 Alpha virt. eigenvalues -- 0.12229 0.15072 0.15841 0.19155 0.21939 Alpha virt. eigenvalues -- 0.23973 0.25235 0.30727 0.34076 0.35015 Alpha virt. eigenvalues -- 0.36177 0.41289 0.44548 0.49662 0.52944 Alpha virt. eigenvalues -- 0.53121 0.54587 0.57920 0.58710 0.59232 Alpha virt. eigenvalues -- 0.61995 0.62444 0.62652 0.66965 0.67270 Alpha virt. eigenvalues -- 0.67563 0.68510 0.76289 0.76352 0.79509 Alpha virt. eigenvalues -- 0.80473 0.82724 0.83167 0.83261 0.84079 Alpha virt. eigenvalues -- 0.86423 0.87539 0.90441 0.91521 0.93801 Alpha virt. eigenvalues -- 0.98183 0.99478 1.09914 1.12476 1.14874 Alpha virt. eigenvalues -- 1.20903 1.22364 1.27640 1.30322 1.31753 Alpha virt. eigenvalues -- 1.33908 1.41643 1.43778 1.44784 1.46504 Alpha virt. eigenvalues -- 1.50395 1.50503 1.51792 1.52180 1.57910 Alpha virt. eigenvalues -- 1.64972 1.72364 1.75171 1.78665 1.82992 Alpha virt. eigenvalues -- 1.86861 1.89451 1.95831 2.03028 2.04655 Alpha virt. eigenvalues -- 2.07958 2.10860 2.16197 2.16261 2.22078 Alpha virt. eigenvalues -- 2.23995 2.25895 2.26564 2.33308 2.33654 Alpha virt. eigenvalues -- 2.40100 2.44530 2.47444 2.47881 2.53487 Alpha virt. eigenvalues -- 2.58771 2.58837 2.62068 2.67280 2.69411 Alpha virt. eigenvalues -- 2.73534 2.80321 2.85457 2.93267 2.97444 Alpha virt. eigenvalues -- 3.07814 3.19397 3.41083 3.95012 3.97502 Alpha virt. eigenvalues -- 3.99778 4.15166 4.18064 4.28032 4.29250 Alpha virt. eigenvalues -- 4.39729 4.61261 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.073747 0.326329 -0.064432 -0.052084 0.214087 -0.072375 2 C 0.326329 4.707462 0.518630 -0.085612 -0.075550 0.005036 3 N -0.064432 0.518630 6.800940 0.395643 -0.114400 0.007389 4 C -0.052084 -0.085612 0.395643 4.627655 0.419853 -0.048164 5 C 0.214087 -0.075550 -0.114400 0.419853 4.982586 0.430767 6 C -0.072375 0.005036 0.007389 -0.048164 0.430767 4.922042 7 N 0.004867 0.000020 0.000024 -0.044987 -0.003727 0.456987 8 C 0.000824 -0.000334 0.002703 -0.057508 -0.025438 -0.081727 9 N 0.007526 0.003619 -0.060385 0.424126 -0.080347 -0.036601 10 H 0.309270 -0.022835 0.003378 0.007003 -0.025398 -0.000979 11 H -0.056770 0.383150 -0.038002 0.006311 0.003060 -0.000086 12 H -0.002363 -0.000157 -0.000162 0.002402 -0.065822 0.376931 13 H 0.000019 0.000000 -0.000089 0.004173 0.000542 0.005189 7 8 9 10 11 12 1 N 0.004867 0.000824 0.007526 0.309270 -0.056770 -0.002363 2 C 0.000020 -0.000334 0.003619 -0.022835 0.383150 -0.000157 3 N 0.000024 0.002703 -0.060385 0.003378 -0.038002 -0.000162 4 C -0.044987 -0.057508 0.424126 0.007003 0.006311 0.002402 5 C -0.003727 -0.025438 -0.080347 -0.025398 0.003060 -0.065822 6 C 0.456987 -0.081727 -0.036601 -0.000979 -0.000086 0.376931 7 N 6.712938 0.436054 -0.042587 -0.000007 0.000003 -0.049889 8 C 0.436054 4.726789 0.444863 -0.000022 0.000004 0.005286 9 N -0.042587 0.444863 6.856595 -0.000063 -0.000092 -0.000664 10 H -0.000007 -0.000022 -0.000063 0.384057 0.000389 0.001403 11 H 0.000003 0.000004 -0.000092 0.000389 0.525178 0.000001 12 H -0.049889 0.005286 -0.000664 0.001403 0.000001 0.583401 13 H -0.065088 0.396097 -0.065214 0.000000 0.000000 -0.000174 13 1 N 0.000019 2 C 0.000000 3 N -0.000089 4 C 0.004173 5 C 0.000542 6 C 0.005189 7 N -0.065088 8 C 0.396097 9 N -0.065214 10 H 0.000000 11 H 0.000000 12 H -0.000174 13 H 0.568971 Mulliken atomic charges: 1 1 N -0.688645 2 C 0.240242 3 N -0.451237 4 C 0.401190 5 C 0.339788 6 C 0.035590 7 N -0.404607 8 C 0.152410 9 N -0.450774 10 H 0.343805 11 H 0.176852 12 H 0.149808 13 H 0.155575 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.344840 2 C 0.417095 3 N -0.451237 4 C 0.401190 5 C 0.339788 6 C 0.185399 7 N -0.404607 8 C 0.307985 9 N -0.450774 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.460300 2 C 0.416850 3 N -0.529932 4 C 0.422374 5 C 0.001626 6 C 0.368273 7 N -0.507339 8 C 0.371801 9 N -0.407803 10 H 0.240600 11 H 0.063874 12 H 0.009882 13 H 0.010095 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.219699 2 C 0.480724 3 N -0.529932 4 C 0.422374 5 C 0.001626 6 C 0.378155 7 N -0.507339 8 C 0.381896 9 N -0.407803 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 910.0743 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.3057 Y= 4.6321 Z= 0.1362 Tot= 5.6923 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.4215 YY= -50.9475 ZZ= -51.1111 XY= -8.5856 XZ= 0.0074 YZ= -0.0044 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7385 YY= -1.7875 ZZ= -1.9511 XY= -8.5856 XZ= 0.0074 YZ= -0.0044 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -38.5759 YYY= 33.9510 ZZZ= 0.1646 XYY= -5.0358 XXY= 1.7823 XXZ= 0.4084 XZZ= -0.3074 YZZ= -0.2081 YYZ= 0.1982 XYZ= 0.0148 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -713.3281 YYYY= -352.5066 ZZZZ= -47.6456 XXXY= -66.9644 XXXZ= 0.0044 YYYX= -25.9253 YYYZ= -0.0042 ZZZX= 0.0045 ZZZY= 0.0000 XXYY= -185.8141 XXZZ= -144.7161 YYZZ= -70.9363 XXYZ= -0.0293 YYXZ= 0.0500 ZZXY= -1.6760 N-N= 4.116368084685D+02 E-N=-1.780913766260D+03 KE= 4.081553008444D+02 Exact polarizability: 102.574 -1.891 73.802 0.010 -0.009 28.336 Approx polarizability: 175.908 -0.434 142.647 0.034 -0.045 44.597 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000159278 -0.000004641 -0.000587250 2 6 0.000005175 -0.000071571 0.000160508 3 7 -0.000019672 0.000120326 -0.000597651 4 6 0.000175485 -0.000105883 0.000338858 5 6 -0.000160121 0.000080164 0.000298950 6 6 -0.000323979 0.000024256 0.000039297 7 7 0.000116499 -0.000195715 -0.000508867 8 6 0.000253662 0.000219795 0.000151524 9 7 -0.000228181 -0.000064890 -0.000500507 10 1 0.000033097 0.000038573 0.000654031 11 1 0.000049434 -0.000019016 0.000232794 12 1 -0.000011673 -0.000007871 0.000157453 13 1 -0.000049004 -0.000013529 0.000160859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000654031 RMS 0.000250773 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= 2.9571417900D-04 Isotropic polarizability= 68.24 Bohr**3. 1 2 3 1 0.102580D+03 2 -0.189091D+01 0.738043D+02 3 0.716008D-04 0.243422D-04 0.283366D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 5.7798996445D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 7 D= 1.1219779641D-03 Max difference in off-diagonal hyperpolarizabilities= 1.6684933510D-02 YYX Final packed hyperpolarizability: K= 1 block: 1 1 0.277887D+02 K= 2 block: 1 2 1 0.594129D+01 2 -0.126466D+02 0.980854D+02 K= 3 block: 1 2 3 1 0.882785D-04 2 -0.129960D-02 0.237191D-02 3 -0.508172D+01 0.473157D+01 -0.721712D-03 Full mass-weighted force constant matrix: Low frequencies --- -0.0002 0.0005 0.0009 3.1240 7.7207 10.2330 Low frequencies --- 225.6332 250.5576 430.0187 Diagonal vibrational polarizability: 4.5200340 3.6050258 21.4060072 Diagonal vibrational hyperpolarizability: -45.3034717 12.3188825 0.0079358 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 -- 225.6331 250.5576 430.0186 Red. masses -- 7.3181 3.6591 4.1404 Frc consts -- 0.2195 0.1353 0.4511 IR Inten -- 0.0104 6.8769 2.6738 Raman Activ -- 0.0412 0.2962 1.2694 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.22 0.00 0.00 0.20 0.00 0.00 0.00 2 6 0.00 0.00 0.28 0.00 0.00 0.12 0.00 0.00 -0.08 3 7 0.00 0.00 0.24 0.00 0.00 -0.18 0.00 0.00 0.09 4 6 0.00 0.00 -0.21 0.00 0.00 -0.18 0.00 0.00 0.16 5 6 0.00 0.00 -0.35 0.00 0.00 -0.09 0.00 0.00 0.22 6 6 0.00 0.00 0.06 0.00 0.00 -0.21 0.00 0.00 -0.21 7 7 0.00 0.00 0.33 0.00 0.00 0.01 0.00 0.00 0.16 8 6 0.00 0.00 0.02 0.00 0.00 0.24 0.00 0.00 0.07 9 7 0.00 0.00 -0.24 0.00 0.00 0.01 0.00 0.00 -0.31 10 1 0.00 0.00 -0.05 0.00 0.00 0.40 0.00 0.00 -0.28 11 1 0.00 0.00 0.63 0.00 0.00 0.31 0.00 0.00 -0.22 12 1 0.00 0.00 0.28 0.00 0.00 -0.41 0.00 0.00 -0.77 13 1 0.00 0.00 0.08 0.00 0.00 0.59 0.00 0.00 0.13 4 5 6 A A A Frequencies -- 446.3259 456.1342 571.0958 Red. masses -- 1.4130 5.1088 10.3769 Frc consts -- 0.1658 0.6263 1.9941 IR Inten -- 124.9243 3.8622 3.7978 Raman Activ -- 1.5119 0.3387 5.7137 Depolar (P) -- 0.7500 0.3928 0.5088 Depolar (U) -- 0.8571 0.5640 0.6745 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.15 0.22 0.02 0.00 0.17 0.05 0.00 2 6 0.00 0.00 -0.03 0.00 0.18 0.00 0.27 0.04 0.00 3 7 0.00 0.00 0.02 -0.21 0.00 0.00 0.31 0.08 0.00 4 6 0.00 0.00 -0.04 -0.05 -0.24 0.00 0.18 0.00 0.00 5 6 0.00 0.00 -0.08 0.07 -0.26 0.00 0.06 0.07 0.00 6 6 0.00 0.00 0.01 -0.14 -0.03 0.00 -0.21 0.24 0.00 7 7 0.00 0.00 0.01 -0.05 0.17 0.00 -0.47 -0.07 0.00 8 6 0.00 0.00 -0.01 0.02 0.15 0.00 -0.26 -0.07 0.00 9 7 0.00 0.00 0.00 0.11 -0.07 0.00 -0.07 -0.34 0.00 10 1 0.00 0.00 -0.97 0.47 0.12 0.00 0.20 0.06 0.00 11 1 0.00 0.00 -0.11 0.00 0.41 0.00 0.28 -0.05 0.00 12 1 0.00 0.00 0.08 -0.42 -0.01 0.00 -0.10 0.24 0.00 13 1 0.00 0.00 0.00 0.07 0.25 0.00 -0.12 0.18 0.00 7 8 9 A A A Frequencies -- 626.6440 654.6805 660.9551 Red. masses -- 3.4273 2.7073 8.3700 Frc consts -- 0.7929 0.6837 2.1544 IR Inten -- 1.7513 2.0010 1.2834 Raman Activ -- 0.1660 2.5178 7.8325 Depolar (P) -- 0.7500 0.7500 0.7485 Depolar (U) -- 0.8571 0.8571 0.8561 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.14 0.00 0.00 0.10 -0.22 0.19 0.00 2 6 0.00 0.00 0.10 0.00 0.00 -0.19 -0.09 0.13 0.00 3 7 0.00 0.00 0.01 0.00 0.00 0.23 0.07 0.22 0.00 4 6 0.00 0.00 -0.12 0.00 0.00 -0.10 0.18 0.00 0.00 5 6 0.00 0.00 0.21 0.00 0.00 -0.08 -0.23 -0.03 0.00 6 6 0.00 0.00 0.15 0.00 0.00 0.04 -0.21 -0.24 0.00 7 7 0.00 0.00 -0.23 0.00 0.00 -0.09 -0.14 -0.12 0.00 8 6 0.00 0.00 0.18 0.00 0.00 0.09 0.33 -0.11 0.00 9 7 0.00 0.00 -0.11 0.00 0.00 -0.08 0.32 -0.08 0.00 10 1 0.00 0.00 -0.56 0.00 0.00 0.54 -0.13 0.24 0.00 11 1 0.00 0.00 0.33 0.00 0.00 -0.59 -0.09 -0.10 0.00 12 1 0.00 0.00 0.15 0.00 0.00 0.25 -0.17 -0.24 0.00 13 1 0.00 0.00 0.59 0.00 0.00 0.39 0.45 0.08 0.00 10 11 12 A A A Frequencies -- 804.9115 816.0071 885.2947 Red. masses -- 7.1873 7.5898 1.4349 Frc consts -- 2.7436 2.9776 0.6626 IR Inten -- 5.5946 8.0832 11.1683 Raman Activ -- 20.7191 0.5917 0.8836 Depolar (P) -- 0.1144 0.7500 0.7500 Depolar (U) -- 0.2052 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 -0.16 -0.08 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 2 6 -0.26 0.00 0.00 0.00 0.00 0.14 0.00 0.00 0.18 3 7 -0.16 0.08 0.00 0.00 0.00 -0.19 0.00 0.00 -0.02 4 6 0.07 -0.11 0.00 0.00 0.00 0.53 0.00 0.00 -0.06 5 6 0.08 0.11 0.00 0.00 0.00 -0.35 0.00 0.00 0.03 6 6 0.19 0.35 0.00 0.00 0.00 0.13 0.00 0.00 -0.01 7 7 0.07 0.08 0.00 0.00 0.00 -0.16 0.00 0.00 0.01 8 6 0.04 -0.03 0.00 0.00 0.00 0.17 0.00 0.00 -0.02 9 7 0.15 -0.39 0.00 0.00 0.00 -0.22 0.00 0.00 0.02 10 1 -0.23 -0.11 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 11 1 -0.27 -0.01 0.00 0.00 0.00 -0.39 0.00 0.00 -0.98 12 1 0.41 0.35 0.00 0.00 0.00 0.38 0.00 0.00 -0.09 13 1 0.16 0.17 0.00 0.00 0.00 0.35 0.00 0.00 -0.01 13 14 15 A A A Frequencies -- 907.9385 922.0319 943.7477 Red. masses -- 6.7731 1.4135 7.0680 Frc consts -- 3.2897 0.7080 3.7090 IR Inten -- 23.9736 7.2259 2.8531 Raman Activ -- 0.5890 1.2280 5.4448 Depolar (P) -- 0.7467 0.7500 0.2285 Depolar (U) -- 0.8550 0.8571 0.3720 Atom AN X Y Z X Y Z X Y Z 1 7 -0.15 0.07 0.00 0.00 0.00 0.01 -0.13 0.38 0.00 2 6 0.03 0.02 0.00 0.00 0.00 -0.01 0.31 0.03 0.00 3 7 0.24 0.18 0.00 0.00 0.00 0.01 -0.11 -0.37 0.00 4 6 0.00 -0.03 0.00 0.00 0.00 -0.03 -0.06 -0.17 0.00 5 6 -0.05 -0.13 0.00 0.00 0.00 -0.06 -0.08 0.15 0.00 6 6 -0.03 -0.19 0.00 0.00 0.00 0.16 -0.01 0.03 0.00 7 7 0.32 0.23 0.00 0.00 0.00 -0.04 0.08 0.01 0.00 8 6 -0.24 0.08 0.00 0.00 0.00 0.08 0.03 0.04 0.00 9 7 -0.10 -0.24 0.00 0.00 0.00 -0.01 0.01 -0.12 0.00 10 1 -0.12 0.09 0.00 0.00 0.00 0.03 -0.60 0.19 0.00 11 1 0.03 -0.40 0.00 0.00 0.00 0.02 0.32 0.08 0.00 12 1 -0.48 -0.16 0.00 0.00 0.00 -0.85 0.07 0.02 0.00 13 1 -0.31 -0.02 0.00 0.00 0.00 -0.49 0.03 0.05 0.00 16 17 18 A A A Frequencies -- 982.1827 1106.6340 1140.6538 Red. masses -- 1.4591 1.7584 3.2580 Frc consts -- 0.8293 1.2688 2.4976 IR Inten -- 0.0973 16.5351 5.1151 Raman Activ -- 3.2903 10.8733 11.9553 Depolar (P) -- 0.7500 0.2570 0.1828 Depolar (U) -- 0.8571 0.4089 0.3091 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.06 0.15 0.00 0.07 -0.03 0.00 2 6 0.00 0.00 0.01 -0.13 -0.13 0.00 0.01 -0.02 0.00 3 7 0.00 0.00 0.00 0.01 -0.05 0.00 -0.02 -0.04 0.00 4 6 0.00 0.00 -0.02 0.01 0.01 0.00 0.00 0.11 0.00 5 6 0.00 0.00 0.03 -0.01 -0.01 0.00 -0.06 0.05 0.00 6 6 0.00 0.00 -0.09 0.02 0.02 0.00 -0.16 0.11 0.00 7 7 0.00 0.00 -0.02 -0.01 0.01 0.00 0.11 0.12 0.00 8 6 0.00 0.00 0.17 -0.01 0.00 0.00 0.18 -0.24 0.00 9 7 0.00 0.00 -0.03 0.00 0.00 0.00 -0.10 -0.06 0.00 10 1 0.00 0.00 -0.01 0.68 0.43 0.00 0.17 0.01 0.00 11 1 0.00 0.00 -0.03 -0.13 -0.52 0.00 0.01 0.24 0.00 12 1 0.00 0.00 0.49 0.05 0.02 0.00 -0.71 0.16 0.00 13 1 0.00 0.00 -0.85 0.00 0.01 0.00 0.09 -0.43 0.00 19 20 21 A A A Frequencies -- 1204.8946 1277.7792 1306.2625 Red. masses -- 3.2929 3.4974 2.4315 Frc consts -- 2.8166 3.3644 2.4445 IR Inten -- 4.7656 15.2945 30.9536 Raman Activ -- 0.1785 1.6408 13.7484 Depolar (P) -- 0.1919 0.5730 0.2066 Depolar (U) -- 0.3220 0.7285 0.3425 Atom AN X Y Z X Y Z X Y Z 1 7 0.09 -0.05 0.00 0.08 -0.02 0.00 0.01 0.07 0.00 2 6 -0.06 -0.07 0.00 0.04 -0.07 0.00 0.00 -0.03 0.00 3 7 -0.05 -0.08 0.00 -0.13 0.12 0.00 -0.10 -0.03 0.00 4 6 0.11 0.18 0.00 0.08 -0.06 0.00 0.02 0.18 0.00 5 6 -0.09 0.18 0.00 0.09 0.12 0.00 0.15 -0.06 0.00 6 6 -0.02 -0.20 0.00 -0.14 -0.01 0.00 0.12 -0.08 0.00 7 7 0.02 0.01 0.00 0.07 -0.15 0.00 -0.10 0.07 0.00 8 6 -0.05 0.13 0.00 0.14 0.19 0.00 -0.05 -0.08 0.00 9 7 0.01 -0.15 0.00 -0.16 -0.05 0.00 0.05 -0.02 0.00 10 1 0.22 0.00 0.00 -0.27 -0.18 0.00 -0.49 -0.14 0.00 11 1 -0.08 0.73 0.00 0.05 -0.76 0.00 0.00 -0.34 0.00 12 1 0.13 -0.22 0.00 -0.26 -0.02 0.00 -0.63 -0.03 0.00 13 1 0.07 0.37 0.00 0.11 0.14 0.00 0.16 0.29 0.00 22 23 24 A A A Frequencies -- 1329.6404 1381.1202 1415.8934 Red. masses -- 2.4204 2.2227 2.9970 Frc consts -- 2.5212 2.4980 3.5400 IR Inten -- 0.9895 10.8532 159.9788 Raman Activ -- 9.8321 25.1479 28.9524 Depolar (P) -- 0.7248 0.2899 0.3554 Depolar (U) -- 0.8405 0.4495 0.5244 Atom AN X Y Z X Y Z X Y Z 1 7 -0.07 0.05 0.00 -0.02 0.05 0.00 0.21 0.07 0.00 2 6 -0.09 -0.01 0.00 -0.11 -0.02 0.00 -0.13 -0.09 0.00 3 7 0.00 -0.05 0.00 0.16 -0.03 0.00 0.07 0.05 0.00 4 6 0.21 -0.02 0.00 -0.13 -0.06 0.00 -0.12 -0.14 0.00 5 6 0.10 -0.03 0.00 0.09 -0.01 0.00 -0.06 0.16 0.00 6 6 -0.05 0.07 0.00 0.04 0.01 0.00 0.00 -0.05 0.00 7 7 0.05 -0.14 0.00 -0.01 -0.06 0.00 -0.02 0.03 0.00 8 6 -0.10 0.06 0.00 0.11 0.04 0.00 -0.04 -0.02 0.00 9 7 0.04 0.06 0.00 -0.11 -0.01 0.00 0.12 0.02 0.00 10 1 -0.05 0.07 0.00 -0.07 0.04 0.00 -0.65 -0.30 0.00 11 1 -0.11 0.46 0.00 -0.13 0.49 0.00 -0.15 0.02 0.00 12 1 -0.60 0.11 0.00 -0.34 0.05 0.00 -0.18 -0.03 0.00 13 1 -0.36 -0.37 0.00 0.42 0.58 0.00 -0.28 -0.43 0.00 25 26 27 A A A Frequencies -- 1435.7342 1509.6851 1540.9553 Red. masses -- 2.1915 2.5813 3.6812 Frc consts -- 2.6616 3.4662 5.1501 IR Inten -- 52.0279 10.7880 44.5974 Raman Activ -- 3.3872 1.8843 25.6688 Depolar (P) -- 0.7451 0.5472 0.3933 Depolar (U) -- 0.8539 0.7074 0.5646 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 -0.10 0.00 -0.08 -0.07 0.00 0.07 -0.02 0.00 2 6 0.06 0.09 0.00 -0.02 0.13 0.00 -0.18 0.29 0.00 3 7 -0.01 -0.01 0.00 0.06 -0.08 0.00 0.09 -0.20 0.00 4 6 -0.10 -0.02 0.00 -0.10 0.03 0.00 0.05 0.05 0.00 5 6 -0.10 0.13 0.00 0.12 0.09 0.00 0.07 0.02 0.00 6 6 0.05 0.03 0.00 0.06 -0.09 0.00 -0.19 0.00 0.00 7 7 0.06 -0.11 0.00 -0.11 0.03 0.00 0.09 -0.01 0.00 8 6 -0.10 -0.02 0.00 0.12 0.13 0.00 -0.06 -0.06 0.00 9 7 0.12 0.02 0.00 -0.01 -0.08 0.00 0.01 0.02 0.00 10 1 0.41 0.08 0.00 0.30 0.10 0.00 -0.32 -0.19 0.00 11 1 0.08 -0.29 0.00 -0.02 -0.20 0.00 -0.20 -0.56 0.00 12 1 -0.69 0.10 0.00 -0.21 -0.08 0.00 0.40 -0.06 0.00 13 1 0.12 0.37 0.00 -0.36 -0.74 0.00 0.15 0.30 0.00 28 29 30 A A A Frequencies -- 1604.3522 1662.4418 3169.7115 Red. masses -- 8.6027 6.5321 1.0915 Frc consts -- 13.0462 10.6364 6.4612 IR Inten -- 55.5137 36.6455 24.3439 Raman Activ -- 5.2471 2.0533 117.1940 Depolar (P) -- 0.6796 0.1158 0.3436 Depolar (U) -- 0.8093 0.2075 0.5115 Atom AN X Y Z X Y Z X Y Z 1 7 0.09 0.06 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 2 6 0.04 -0.06 0.00 0.07 -0.18 0.00 0.00 0.00 0.00 3 7 0.03 -0.01 0.00 -0.05 0.09 0.00 0.00 0.00 0.00 4 6 -0.35 0.40 0.00 -0.21 0.00 0.00 0.00 0.00 0.00 5 6 -0.08 -0.31 0.00 0.42 0.17 0.00 0.00 0.00 0.00 6 6 -0.13 0.20 0.00 -0.32 -0.08 0.00 0.01 0.09 0.00 7 7 0.12 -0.25 0.00 0.07 0.03 0.00 0.00 0.00 0.00 8 6 0.04 0.23 0.00 -0.11 -0.13 0.00 0.00 0.00 0.00 9 7 0.19 -0.17 0.00 0.18 0.03 0.00 0.00 0.00 0.00 10 1 -0.29 -0.11 0.00 0.36 0.24 0.00 0.00 0.00 0.00 11 1 0.04 0.03 0.00 0.07 0.28 0.00 0.00 0.00 0.00 12 1 0.21 0.17 0.00 0.43 -0.18 0.00 -0.09 -0.99 0.00 13 1 -0.26 -0.31 0.00 0.05 0.13 0.00 0.06 -0.03 0.00 31 32 33 A A A Frequencies -- 3199.1820 3262.1306 3648.4242 Red. masses -- 1.0909 1.0970 1.0810 Frc consts -- 6.5785 6.8782 8.4782 IR Inten -- 26.6003 1.9923 63.7779 Raman Activ -- 154.7973 125.6308 139.4860 Depolar (P) -- 0.2582 0.3072 0.2667 Depolar (U) -- 0.4105 0.4700 0.4211 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.07 0.00 2 6 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 3 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.08 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.01 0.01 0.00 -0.40 0.91 0.00 11 1 0.00 0.00 0.00 1.00 0.02 0.00 -0.01 0.00 0.00 12 1 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.87 0.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Molecular mass: 120.04360 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 437.175241034.270191471.44544 X 0.99967 -0.02572 0.00000 Y 0.02572 0.99967 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.19812 0.08374 0.05886 Rotational constants (GHZ): 4.12819 1.74494 1.22651 Zero-point vibrational energy 249897.8 (Joules/Mol) 59.72701 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 324.64 360.50 618.70 642.16 656.27 (Kelvin) 821.68 901.60 941.94 950.97 1158.09 1174.05 1273.74 1306.32 1326.60 1357.84 1413.14 1592.20 1641.14 1733.57 1838.44 1879.42 1913.05 1987.12 2037.15 2065.70 2172.10 2217.09 2308.30 2391.88 4560.50 4602.90 4693.47 5249.26 Zero-point correction= 0.095181 (Hartree/Particle) Thermal correction to Energy= 0.100938 Thermal correction to Enthalpy= 0.101882 Thermal correction to Gibbs Free Energy= 0.065149 Sum of electronic and zero-point Energies= -411.845063 Sum of electronic and thermal Energies= -411.839306 Sum of electronic and thermal Enthalpies= -411.838362 Sum of electronic and thermal Free Energies= -411.875095 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 63.340 22.828 77.311 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.263 Rotational 0.889 2.981 27.989 Vibrational 61.562 16.866 9.060 Vibration 1 0.650 1.802 1.913 Vibration 2 0.663 1.762 1.727 Vibration 3 0.791 1.405 0.859 Vibration 4 0.806 1.369 0.807 Vibration 5 0.814 1.347 0.777 Vibration 6 0.927 1.094 0.502 Q Log10(Q) Ln(Q) Total Bot 0.108005D-29 -29.966556 -69.000545 Total V=0 0.651026D+14 13.813599 31.806986 Vib (Bot) 0.715512D-43 -43.145383 -99.345915 Vib (Bot) 1 0.874568D+00 -0.058206 -0.134025 Vib (Bot) 2 0.778744D+00 -0.108605 -0.250073 Vib (Bot) 3 0.405183D+00 -0.392349 -0.903416 Vib (Bot) 4 0.385363D+00 -0.414130 -0.953569 Vib (Bot) 5 0.374080D+00 -0.427035 -0.983285 Vib (Bot) 6 0.269200D+00 -0.569926 -1.312302 Vib (V=0) 0.431292D+01 0.634772 1.461616 Vib (V=0) 1 0.150741D+01 0.178231 0.410391 Vib (V=0) 2 0.142544D+01 0.153949 0.354481 Vib (V=0) 3 0.114356D+01 0.058260 0.134149 Vib (V=0) 4 0.113127D+01 0.053567 0.123343 Vib (V=0) 5 0.112445D+01 0.050940 0.117293 Vib (V=0) 6 0.106786D+01 0.028516 0.065660 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.516968D+08 7.713464 17.760906 Rotational 0.291987D+06 5.465363 12.584464 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000137151 -0.000000661 -0.000078743 2 6 0.000042567 0.000005300 0.000058312 3 7 -0.000080323 -0.000006304 -0.000093424 4 6 0.000205566 0.000003967 -0.000000652 5 6 -0.000177421 -0.000001114 0.000014760 6 6 -0.000289452 0.000000510 0.000149238 7 7 0.000201829 -0.000000509 0.000106544 8 6 0.000101419 0.000000205 -0.000319747 9 7 -0.000161190 0.000000138 0.000173217 10 1 0.000008253 -0.000001530 -0.000050064 11 1 0.000052750 0.000000105 -0.000009956 12 1 -0.000005511 0.000000088 0.000013450 13 1 -0.000035637 -0.000000197 0.000037063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319747 RMS 0.000107942 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N 0.000137( 1) -0.000001( 14) -0.000079( 27) 2 C 0.000043( 2) 0.000005( 15) 0.000058( 28) 3 N -0.000080( 3) -0.000006( 16) -0.000093( 29) 4 C 0.000206( 4) 0.000004( 17) -0.000001( 30) 5 C -0.000177( 5) -0.000001( 18) 0.000015( 31) 6 C -0.000289( 6) 0.000001( 19) 0.000149( 32) 7 N 0.000202( 7) -0.000001( 20) 0.000107( 33) 8 C 0.000101( 8) 0.000000( 21) -0.000320( 34) 9 N -0.000161( 9) 0.000000( 22) 0.000173( 35) 10 H 0.000008( 10) -0.000002( 23) -0.000050( 36) 11 H 0.000053( 11) 0.000000( 24) -0.000010( 37) 12 H -0.000006( 12) 0.000000( 25) 0.000013( 38) 13 H -0.000036( 13) 0.000000( 26) 0.000037( 39) ------------------------------------------------------------------------ Internal Forces: Max 0.000319747 RMS 0.000107942 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 --- 0.00682 0.01105 0.01989 0.03061 0.03428 Eigenvalues --- 0.05499 0.05590 0.06895 0.08857 0.09217 Eigenvalues --- 0.11941 0.17120 0.17360 0.18177 0.22438 Eigenvalues --- 0.23013 0.25238 0.27668 0.28377 0.32160 Eigenvalues --- 0.48162 0.55462 0.59877 0.74629 0.82674 Eigenvalues --- 0.84406 0.96033 1.00362 1.08167 1.23549 Eigenvalues --- 1.27078 1.30068 1.34185 Angle between quadratic step and forces= 58.10 degrees. Linear search not attempted -- first point. TrRot= -0.000017 0.000003 0.000019 -0.000001 0.000008 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.56380 0.00014 0.00000 0.00023 0.00021 -3.56359 Y1 0.00058 0.00000 0.00000 0.00003 0.00004 0.00061 Z1 -0.13066 -0.00008 0.00000 -0.00034 -0.00029 -0.13095 X2 -3.51280 0.00004 0.00000 0.00011 0.00011 -3.51269 Y2 0.00069 0.00001 0.00000 0.00002 0.00003 0.00072 Z2 2.47041 0.00006 0.00000 -0.00018 -0.00013 2.47028 X3 -1.23848 -0.00008 0.00000 -0.00010 -0.00009 -1.23857 Y3 0.00041 -0.00001 0.00000 -0.00004 -0.00003 0.00038 Z3 3.44531 -0.00009 0.00000 -0.00020 -0.00018 3.44513 X4 0.34992 0.00021 0.00000 0.00044 0.00043 0.35035 Y4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 Z4 1.36762 0.00000 0.00000 0.00011 0.00012 1.36774 X5 -1.07081 -0.00018 0.00000 -0.00016 -0.00018 -1.07099 Y5 0.00014 0.00000 0.00000 0.00001 0.00001 0.00015 Z5 -0.90397 0.00001 0.00000 0.00025 0.00028 -0.90369 X6 0.22051 -0.00029 0.00000 -0.00069 -0.00073 0.21978 Y6 -0.00019 0.00000 0.00000 0.00001 0.00001 -0.00018 Z6 -3.19224 0.00015 0.00000 0.00060 0.00062 -3.19162 X7 2.74246 0.00020 0.00000 -0.00011 -0.00015 2.74231 Y7 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 Z7 -3.17516 0.00011 0.00000 0.00023 0.00023 -3.17494 X8 3.91391 0.00010 0.00000 0.00009 0.00007 3.91398 Y8 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 Z8 -0.90905 -0.00032 0.00000 -0.00047 -0.00049 -0.90954 X9 2.87671 -0.00016 0.00000 0.00002 0.00001 2.87672 Y9 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 Z9 1.38670 0.00017 0.00000 0.00021 0.00021 1.38691 X10 -5.12176 0.00001 0.00000 0.00080 0.00077 -5.12098 Y10 0.00093 0.00000 0.00000 -0.00011 -0.00010 0.00083 Z10 -1.23237 -0.00005 0.00000 -0.00122 -0.00116 -1.23354 X11 -5.24861 0.00005 0.00000 0.00032 0.00033 -5.24828 Y11 0.00104 0.00000 0.00000 0.00002 0.00004 0.00107 Z11 3.55502 -0.00001 0.00000 -0.00010 -0.00004 3.55499 X12 -0.72012 -0.00001 0.00000 -0.00071 -0.00076 -0.72088 Y12 -0.00011 0.00000 0.00000 0.00001 0.00002 -0.00010 Z12 -5.02343 0.00001 0.00000 0.00066 0.00068 -5.02275 X13 5.96797 -0.00004 0.00000 0.00000 -0.00002 5.96794 Y13 -0.00105 0.00000 0.00000 -0.00001 -0.00002 -0.00107 Z13 -0.97913 0.00004 0.00000 0.00018 0.00015 -0.97897 Item Value Threshold Converged? Maximum Force 0.000320 0.000450 YES RMS Force 0.000108 0.000300 YES Maximum Displacement 0.001164 0.001800 YES RMS Displacement 0.000355 0.001200 YES Predicted change in Energy=-3.978462D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C5H4N4|PCUSER|15-Dec-2010|0||# B3LYP /6-31G* POP=FULL GFPRINT FREQ=RAMAN||Purine||0,1|N,-1.8858823908,0.000 3061349,-0.0691403756|C,-1.8588941229,0.0003652137,1.3072860231|N,-0.6 553746594,0.0002156988,1.8231779327|C,0.1851678657,-0.0000027997,0.723 712801|C,-0.5666495693,0.0000733675,-0.4783610413|C,0.1166868153,-0.00 00995101,-1.6892601261|N,1.4512449371,-0.0003209727,-1.680224658|C,2.0 711519586,-0.00037455,-0.4810511479|N,1.5222902166,-0.0002280985,0.733 810245|H,-2.7103176249,0.0004938867,-0.6521442542|H,-2.77744676,0.0005 486712,1.8812375059|H,-0.3810715808,-0.0000598895,-2.6582825194|H,3.15 81115591,-0.0005563931,-0.5181317935||Version=x86-Win32-G03RevB.04|Sta te=1-A|HF=-411.9402445|RMSD=5.809e-009|RMSF=1.079e-004|Dipole=-2.05912 57,0.0003399,-0.8790451|DipoleDeriv=-0.5628061,0.0000288,0.0739004,-0. 0000231,-0.310407,-0.0000483,-0.1548382,-0.000003,-0.50764,0.4451791,- 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File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Wed Dec 15 22:42:03 2010.