Entering Gaussian System, Link 0=g03 Input=a0005.gjf Output=a0005.log Initial command: l1.exe .\gxx.inp a0005.log /scrdir=.\ Entering Link 1 = l1.exe PID= 288. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 17-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; -------------------- N,N-Dimethylthiourea -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.40498 -0.31598 0.11958 N 1.77784 -0.18805 0.10436 H 2.19404 0.70005 0.35799 H 2.25297 -0.9967 0.48156 N -0.28194 0.80475 -0.23182 C 0.39772 1.99725 -0.72706 H 1.23858 1.72017 -1.36936 H -0.30657 2.5825 -1.32301 H 0.76389 2.64005 0.08807 C -1.7379 0.86734 -0.18539 H -2.11508 0.00045 0.35436 H -2.04841 1.78657 0.32509 H -2.15897 0.86569 -1.19917 S -0.29253 -1.80671 0.49587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.404975 -0.315983 0.119577 2 7 0 1.777835 -0.188049 0.104360 3 1 0 2.194045 0.700046 0.357991 4 1 0 2.252967 -0.996699 0.481565 5 7 0 -0.281937 0.804754 -0.231819 6 6 0 0.397724 1.997250 -0.727060 7 1 0 1.238578 1.720166 -1.369360 8 1 0 -0.306571 2.582501 -1.323008 9 1 0 0.763890 2.640054 0.088068 10 6 0 -1.737899 0.867340 -0.185395 11 1 0 -2.115082 0.000455 0.354360 12 1 0 -2.048410 1.786568 0.325085 13 1 0 -2.158966 0.865687 -1.199170 14 16 0 -0.292534 -1.806710 0.495872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.378892 0.000000 3 H 2.071214 1.013051 0.000000 4 H 2.002370 1.010915 1.702259 0.000000 5 N 1.360654 2.311133 2.547415 3.190594 0.000000 6 C 2.463309 2.715050 2.467153 3.723766 1.459195 7 H 2.656639 2.470614 2.222005 3.440387 2.108066 8 H 3.314900 3.749410 3.552813 4.755880 2.086069 9 H 2.977914 3.004417 2.425250 3.949452 2.136447 10 C 2.466813 3.682144 3.972837 4.454939 1.458046 11 H 2.550675 3.905488 4.365548 4.482226 2.085887 12 H 3.237600 4.311379 4.379502 5.125711 2.096313 13 H 3.115964 4.278779 4.626110 5.075284 2.112515 14 S 1.688308 2.657023 3.533540 2.671310 2.710976 6 7 8 9 10 6 C 0.000000 7 H 1.093783 0.000000 8 H 1.092568 1.770101 0.000000 9 H 1.100776 1.787629 1.772099 0.000000 10 C 2.476082 3.314891 2.506919 3.078351 0.000000 11 H 3.386865 4.144352 3.570888 3.914955 1.088619 12 H 2.671136 3.698627 2.526603 2.948499 1.096352 13 H 2.835487 3.507479 2.528666 3.653553 1.097743 14 S 4.054890 4.273435 4.751178 4.588687 3.115083 11 12 13 14 11 H 0.000000 12 H 1.787597 0.000000 13 H 1.778766 1.784264 0.000000 14 S 2.570516 4.002989 3.674022 0.000000 Stoichiometry C3H8N2S Framework group C1[X(C3H8N2S)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.367414 0.377936 0.017888 2 7 0 0.347022 1.756650 0.026628 3 1 0 -0.393373 2.236595 0.524361 4 1 0 1.264744 2.163379 0.146242 5 7 0 -0.856630 -0.216279 0.016301 6 6 0 -2.085565 0.559278 -0.115902 7 1 0 -1.944075 1.384494 -0.819719 8 1 0 -2.871902 -0.090290 -0.507619 9 1 0 -2.432014 0.963307 0.847654 10 6 0 -1.015161 -1.663601 0.093916 11 1 0 -0.060268 -2.113149 0.360711 12 1 0 -1.766341 -1.909059 0.853828 13 1 0 -1.342164 -2.070561 -0.871741 14 16 0 1.844533 -0.436811 -0.050602 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2969244 2.3512106 1.5566488 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 0.694311763440 0.714195358442 0.033802770250 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 0.694311763440 0.714195358442 0.033802770250 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 0.694311763440 0.714195358442 0.033802770250 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.694311763440 0.714195358442 0.033802770250 0.8000000000D+00 0.1000000000D+01 Atom N2 Shell 5 S 6 bf 16 - 16 0.655777207666 3.319586516995 0.050319333744 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 N2 Shell 6 SP 3 bf 17 - 20 0.655777207666 3.319586516995 0.050319333744 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 N2 Shell 7 SP 1 bf 21 - 24 0.655777207666 3.319586516995 0.050319333744 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N2 Shell 8 D 1 bf 25 - 30 0.655777207666 3.319586516995 0.050319333744 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 -0.743367787372 4.226552397241 0.990897977501 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 -0.743367787372 4.226552397241 0.990897977501 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 2.390019399135 4.088194563011 0.276357473499 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 2.390019399135 4.088194563011 0.276357473499 0.1612777588D+00 0.1000000000D+01 Atom N5 Shell 13 S 6 bf 35 - 35 -1.618796343729 -0.408708715342 0.030804231559 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 N5 Shell 14 SP 3 bf 36 - 39 -1.618796343729 -0.408708715342 0.030804231559 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 N5 Shell 15 SP 1 bf 40 - 43 -1.618796343729 -0.408708715342 0.030804231559 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N5 Shell 16 D 1 bf 44 - 49 -1.618796343729 -0.408708715342 0.030804231559 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 17 S 6 bf 50 - 50 -3.941147569663 1.056881996560 -0.219022826453 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 18 SP 3 bf 51 - 54 -3.941147569663 1.056881996560 -0.219022826453 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 19 SP 1 bf 55 - 58 -3.941147569663 1.056881996560 -0.219022826453 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 20 D 1 bf 59 - 64 -3.941147569663 1.056881996560 -0.219022826453 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -3.673770199503 2.616315023667 -1.549045156101 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -3.673770199503 2.616315023667 -1.549045156101 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -5.427107983054 -0.170623347209 -0.959261206882 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -5.427107983054 -0.170623347209 -0.959261206882 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 -4.595840272290 1.820387330928 1.601834781214 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 -4.595840272290 1.820387330928 1.601834781214 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 27 S 6 bf 71 - 71 -1.918375461393 -3.143750901174 0.177476287666 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 C10 Shell 28 SP 3 bf 72 - 75 -1.918375461393 -3.143750901174 0.177476287666 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 C10 Shell 29 SP 1 bf 76 - 79 -1.918375461393 -3.143750901174 0.177476287666 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 30 D 1 bf 80 - 85 -1.918375461393 -3.143750901174 0.177476287666 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -0.113890592384 -3.993272444629 0.681644953692 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 -0.113890592384 -3.993272444629 0.681644953692 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 33 S 3 bf 88 - 88 -3.337901457752 -3.607598969318 1.613501534048 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 34 S 1 bf 89 - 89 -3.337901457752 -3.607598969318 1.613501534048 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 35 S 3 bf 90 - 90 -2.536322674555 -3.912792384908 -1.647350843262 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 36 S 1 bf 91 - 91 -2.536322674555 -3.912792384908 -1.647350843262 0.1612777588D+00 0.1000000000D+01 Atom S14 Shell 37 S 6 bf 92 - 92 3.485661445369 -0.825454093958 -0.095623866225 0.2191710000D+05 0.1869240849D-02 0.3301490000D+04 0.1423030646D-01 0.7541460000D+03 0.6969623166D-01 0.2127110000D+03 0.2384871083D+00 0.6798960000D+02 0.4833072195D+00 0.2305150000D+02 0.3380741536D+00 Atom S14 Shell 38 SP 6 bf 93 - 96 3.485661445369 -0.825454093958 -0.095623866225 0.4237350000D+03 -0.2376770499D-02 0.4061009982D-02 0.1007100000D+03 -0.3169300665D-01 0.3068129986D-01 0.3215990000D+02 -0.1133170238D+00 0.1304519994D+00 0.1180790000D+02 0.5609001177D-01 0.3272049985D+00 0.4631100000D+01 0.5922551243D+00 0.4528509980D+00 0.1870250000D+01 0.4550060955D+00 0.2560419989D+00 Atom S14 Shell 39 SP 3 bf 97 - 100 3.485661445369 -0.825454093958 -0.095623866225 0.2615840000D+01 -0.2503731142D+00 -0.1451048955D-01 0.9221670000D+00 0.6695676310D-01 0.3102627765D+00 0.3412870000D+00 0.1054506269D+01 0.7544824565D+00 Atom S14 Shell 40 SP 1 bf 101 - 104 3.485661445369 -0.825454093958 -0.095623866225 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S14 Shell 41 D 1 bf 105 - 110 3.485661445369 -0.825454093958 -0.095623866225 0.6500000000D+00 0.1000000000D+01 There are 110 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. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 302.7561650012 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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) = -626.831989181 A.U. after 14 cycles Convg = 0.7048D-08 -V/T = 2.0057 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 110 NOA= 28 NOB= 28 NVA= 82 NVB= 82 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 45 IRICut= 45 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 45 degrees of freedom in the 1st order CPHF. 42 vectors were produced by pass 0. AX will form 42 AO Fock derivatives at one time. 42 vectors were produced by pass 1. 42 vectors were produced by pass 2. 42 vectors were produced by pass 3. 42 vectors were produced by pass 4. 24 vectors were produced by pass 5. 4 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.04D-15 Conv= 1.00D-12. Inverted reduced A of dimension 238 with in-core refinement. Isotropic polarizability for W= 0.000000 64.33 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.80721 -14.38335 -14.36280 -10.29666 -10.23952 Alpha occ. eigenvalues -- -10.21921 -7.86983 -5.83551 -5.82908 -5.82596 Alpha occ. eigenvalues -- -0.99065 -0.90746 -0.75444 -0.72501 -0.67178 Alpha occ. eigenvalues -- -0.56942 -0.54941 -0.50580 -0.48581 -0.46285 Alpha occ. eigenvalues -- -0.42155 -0.42025 -0.39694 -0.37402 -0.35084 Alpha occ. eigenvalues -- -0.26298 -0.20665 -0.19600 Alpha virt. eigenvalues -- 0.00365 0.06155 0.09353 0.10639 0.12348 Alpha virt. eigenvalues -- 0.12900 0.14513 0.14934 0.16117 0.18348 Alpha virt. eigenvalues -- 0.18894 0.20708 0.27996 0.30827 0.35885 Alpha virt. eigenvalues -- 0.41094 0.43799 0.46783 0.49779 0.50457 Alpha virt. eigenvalues -- 0.52240 0.54502 0.59944 0.62555 0.63968 Alpha virt. eigenvalues -- 0.68473 0.69162 0.71074 0.77248 0.79834 Alpha virt. eigenvalues -- 0.80668 0.83155 0.83765 0.84027 0.86685 Alpha virt. eigenvalues -- 0.87451 0.88572 0.91114 0.93199 0.95779 Alpha virt. eigenvalues -- 0.97178 0.97499 0.98568 1.02859 1.07769 Alpha virt. eigenvalues -- 1.10805 1.21256 1.23908 1.35048 1.36023 Alpha virt. eigenvalues -- 1.39054 1.46195 1.53030 1.54817 1.76379 Alpha virt. eigenvalues -- 1.81682 1.88000 1.92139 1.94813 1.97890 Alpha virt. eigenvalues -- 2.03434 2.05682 2.13295 2.19165 2.22207 Alpha virt. eigenvalues -- 2.24964 2.27972 2.30945 2.33899 2.41403 Alpha virt. eigenvalues -- 2.48820 2.54399 2.57457 2.66008 2.84480 Alpha virt. eigenvalues -- 3.01256 3.78689 3.95156 3.99859 4.21717 Alpha virt. eigenvalues -- 4.24267 4.39751 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -88.80721 -14.38335 -14.36280 -10.29666 -10.23952 1 1 C 1S 0.00003 0.00004 0.00003 0.99292 0.00003 2 2S 0.00021 0.00020 0.00022 0.04805 -0.00018 3 2PX 0.00003 -0.00030 -0.00002 -0.00066 0.00011 4 2PY 0.00000 -0.00013 0.00029 0.00026 -0.00012 5 2PZ 0.00000 0.00000 -0.00001 -0.00005 0.00001 6 3S -0.00078 -0.00052 -0.00050 -0.00937 -0.00001 7 3PX 0.00070 0.00017 0.00004 -0.00243 -0.00075 8 3PY -0.00041 0.00020 -0.00021 0.00078 0.00058 9 3PZ -0.00003 0.00000 0.00009 0.00016 -0.00007 10 4XX -0.00011 0.00011 0.00002 -0.00860 0.00008 11 4YY 0.00001 0.00006 0.00006 -0.00861 0.00003 12 4ZZ 0.00003 -0.00002 -0.00003 -0.00938 -0.00008 13 4XY 0.00010 0.00004 0.00000 0.00019 0.00006 14 4XZ 0.00001 0.00000 0.00000 -0.00001 0.00001 15 4YZ 0.00000 0.00000 -0.00001 0.00001 -0.00002 16 2 N 1S -0.00002 -0.00014 0.99263 -0.00015 -0.00002 17 2S -0.00006 0.00002 0.03481 -0.00005 -0.00007 18 2PX -0.00001 0.00001 0.00008 -0.00006 0.00009 19 2PY 0.00001 0.00003 -0.00016 0.00029 0.00008 20 2PZ 0.00000 0.00000 0.00061 -0.00001 -0.00002 21 3S 0.00060 -0.00002 0.00437 0.00117 -0.00019 22 3PX -0.00017 0.00007 -0.00006 0.00065 -0.00035 23 3PY -0.00015 0.00007 0.00003 0.00035 -0.00018 24 3PZ 0.00004 0.00000 -0.00018 0.00001 0.00008 25 4XX -0.00004 -0.00002 -0.00834 -0.00006 0.00001 26 4YY -0.00003 -0.00006 -0.00839 -0.00071 -0.00003 27 4ZZ -0.00005 -0.00001 -0.00839 0.00001 -0.00010 28 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-0.00455 0.00000 0.00000 107 5ZZ 0.00000 0.00006 -0.00454 0.00000 0.00000 108 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 109 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 2PZ 2.07794 97 3S 0.00000 1.11944 98 3PX 0.00000 0.00000 0.58143 99 3PY 0.00000 0.00000 0.00000 0.80972 100 3PZ -0.07256 0.00000 0.00000 0.00000 0.75585 101 4S 0.00000 0.44559 0.00000 0.00000 0.00000 102 4PX 0.00000 0.00000 0.13090 0.00000 0.00000 103 4PY 0.00000 0.00000 0.00000 0.28912 0.00000 104 4PZ -0.01350 0.00000 0.00000 0.00000 0.28988 105 5XX 0.00000 -0.00788 0.00000 0.00000 0.00000 106 5YY 0.00000 -0.01248 0.00000 0.00000 0.00000 107 5ZZ 0.00000 -0.01239 0.00000 0.00000 0.00000 108 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 109 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 4S 0.34089 102 4PX 0.00000 0.09642 103 4PY 0.00000 0.00000 0.27531 104 4PZ 0.00000 0.00000 0.00000 0.28091 105 5XX -0.01293 0.00000 0.00000 0.00000 0.00596 106 5YY -0.00184 0.00000 0.00000 0.00000 -0.00021 107 5ZZ 0.00259 0.00000 0.00000 0.00000 -0.00056 108 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 109 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 5YY 0.00187 107 5ZZ 0.00043 0.00249 108 5XY 0.00000 0.00000 0.00488 109 5XZ 0.00000 0.00000 0.00000 0.00254 110 5YZ 0.00000 0.00000 0.00000 0.00000 0.00075 Gross orbital populations: 1 1 1 C 1S 1.99183 2 2S 0.73311 3 2PX 0.73756 4 2PY 0.69980 5 2PZ 0.52342 6 3S 0.37119 7 3PX 0.10256 8 3PY 0.11926 9 3PZ 0.34885 10 4XX 0.01446 11 4YY 0.01152 12 4ZZ -0.02735 13 4XY 0.02101 14 4XZ 0.01581 15 4YZ 0.01495 16 2 N 1S 1.99159 17 2S 0.77448 18 2PX 0.81776 19 2PY 0.78613 20 2PZ 0.95603 21 3S 0.84126 22 3PX 0.44131 23 3PY 0.38384 24 3PZ 0.70499 25 4XX 0.01949 26 4YY 0.00576 27 4ZZ -0.01954 28 4XY 0.00876 29 4XZ 0.00501 30 4YZ 0.00540 31 3 H 1S 0.50595 32 2S 0.16591 33 4 H 1S 0.49662 34 2S 0.14431 35 5 N 1S 1.99152 36 2S 0.76431 37 2PX 0.77854 38 2PY 0.78668 39 2PZ 0.98483 40 3S 0.80530 41 3PX 0.27903 42 3PY 0.32907 43 3PZ 0.63228 44 4XX 0.00623 45 4YY 0.00565 46 4ZZ -0.02410 47 4XY 0.01251 48 4XZ 0.00587 49 4YZ 0.00526 50 6 C 1S 1.99177 51 2S 0.68209 52 2PX 0.65546 53 2PY 0.72217 54 2PZ 0.73762 55 3S 0.59907 56 3PX 0.23600 57 3PY 0.32485 58 3PZ 0.34894 59 4XX 0.00234 60 4YY 0.00190 61 4ZZ 0.00318 62 4XY 0.01336 63 4XZ 0.00971 64 4YZ 0.01174 65 7 H 1S 0.52517 66 2S 0.28842 67 8 H 1S 0.52737 68 2S 0.29553 69 9 H 1S 0.52754 70 2S 0.31195 71 10 C 1S 1.99180 72 2S 0.68570 73 2PX 0.76881 74 2PY 0.60937 75 2PZ 0.73736 76 3S 0.59043 77 3PX 0.36893 78 3PY 0.18188 79 3PZ 0.34019 80 4XX 0.00654 81 4YY 0.00403 82 4ZZ 0.00432 83 4XY 0.00733 84 4XZ 0.00870 85 4YZ 0.01136 86 11 H 1S 0.51694 87 2S 0.26600 88 12 H 1S 0.52983 89 2S 0.31750 90 13 H 1S 0.52779 91 2S 0.30966 92 14 S 1S 1.99863 93 2S 1.98838 94 2PX 1.98756 95 2PY 1.99017 96 2PZ 1.99015 97 3S 1.39794 98 3PX 0.87078 99 3PY 1.10368 100 3PZ 1.03018 101 4S 0.57109 102 4PX 0.25061 103 4PY 0.55450 104 4PZ 0.59453 105 5XX 0.00462 106 5YY -0.01751 107 5ZZ -0.01859 108 5XY 0.01755 109 5XZ 0.00692 110 5YZ 0.00210 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.668561 0.323711 -0.014723 -0.023689 0.342294 -0.034178 2 N 0.323711 6.985582 0.280172 0.309455 -0.076703 -0.011333 3 H -0.014723 0.280172 0.422288 -0.022035 -0.004576 0.005657 4 H -0.023689 0.309455 -0.022035 0.357883 0.005495 -0.000029 5 N 0.342294 -0.076703 -0.004576 0.005495 6.826011 0.282480 6 C -0.034178 -0.011333 0.005657 -0.000029 0.282480 5.019369 7 H -0.006352 0.010655 -0.003416 0.000084 -0.037405 0.373478 8 H 0.002967 0.000510 -0.000055 -0.000005 -0.033735 0.378163 9 H -0.001569 -0.000109 0.002626 0.000041 -0.045969 0.371298 10 C -0.046001 0.003940 -0.000155 -0.000118 0.318518 -0.049715 11 H -0.001638 0.000412 -0.000051 -0.000015 -0.031273 0.004481 12 H 0.003546 -0.000018 -0.000013 0.000003 -0.046687 -0.002022 13 H 0.000865 -0.000085 -0.000016 0.000002 -0.045719 -0.001875 14 S 0.464203 -0.103891 0.006153 0.013851 -0.089759 0.004424 7 8 9 10 11 12 1 C -0.006352 0.002967 -0.001569 -0.046001 -0.001638 0.003546 2 N 0.010655 0.000510 -0.000109 0.003940 0.000412 -0.000018 3 H -0.003416 -0.000055 0.002626 -0.000155 -0.000051 -0.000013 4 H 0.000084 -0.000005 0.000041 -0.000118 -0.000015 0.000003 5 N -0.037405 -0.033735 -0.045969 0.318518 -0.031273 -0.046687 6 C 0.373478 0.378163 0.371298 -0.049715 0.004481 -0.002022 7 H 0.533465 -0.019534 -0.041317 0.003656 -0.000195 -0.000219 8 H -0.019534 0.531020 -0.035462 -0.003116 0.000111 -0.002258 9 H -0.041317 -0.035462 0.586438 0.001508 -0.000105 0.002792 10 C 0.003656 -0.003116 0.001508 4.990905 0.372200 0.371753 11 H -0.000195 0.000111 -0.000105 0.372200 0.462270 -0.021121 12 H -0.000219 -0.002258 0.002792 0.371753 -0.021121 0.583548 13 H 0.000533 0.004489 -0.000661 0.377338 -0.025230 -0.043750 14 S 0.000156 -0.000197 -0.000021 -0.023964 0.023097 0.001777 13 14 1 C 0.000865 0.464203 2 N -0.000085 -0.103891 3 H -0.000016 0.006153 4 H 0.000002 0.013851 5 N -0.045719 -0.089759 6 C -0.001875 0.004424 7 H 0.000533 0.000156 8 H 0.004489 -0.000197 9 H -0.000661 -0.000021 10 C 0.377338 -0.023964 11 H -0.025230 0.023097 12 H -0.043750 0.001777 13 H 0.569901 0.001659 14 S 0.001659 16.025811 Mulliken atomic charges: 1 1 C 0.322003 2 N -0.722300 3 H 0.328143 4 H 0.359078 5 N -0.362973 6 C -0.340199 7 H 0.186411 8 H 0.177102 9 H 0.160511 10 C -0.316750 11 H 0.217057 12 H 0.152667 13 H 0.162550 14 S -0.323300 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.322003 2 N -0.035080 3 H 0.000000 4 H 0.000000 5 N -0.362973 6 C 0.183825 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.215524 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 S -0.323300 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.173748 2 N -0.696318 3 H 0.180458 4 H 0.233380 5 N -0.774094 6 C 0.328590 7 H 0.000069 8 H -0.000594 9 H -0.068222 10 C 0.278148 11 H 0.074735 12 H -0.035000 13 H -0.041531 14 S -0.653368 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.173748 2 N -0.282480 3 H 0.000000 4 H 0.000000 5 N -0.774094 6 C 0.259843 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.276352 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 S -0.653368 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 779.7444 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.0350 Y= 2.1038 Z= 0.9761 Tot= 5.5435 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.4024 YY= -38.2164 ZZ= -46.1367 XY= 2.6352 XZ= 0.4393 YZ= 2.0510 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8173 YY= 5.3688 ZZ= -2.5515 XY= 2.6352 XZ= 0.4393 YZ= 2.0510 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -24.1050 YYY= 15.2204 ZZZ= 0.9126 XYY= -2.2783 XXY= 5.8562 XXZ= -0.3145 XZZ= -5.0217 YZZ= 1.4667 YYZ= 6.0402 XYZ= -0.2925 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -624.6011 YYYY= -324.5027 ZZZZ= -66.8746 XXXY= 4.6584 XXXZ= 2.1042 YYYX= 15.0094 YYYZ= 13.0598 ZZZX= 0.2396 ZZZY= 2.3412 XXYY= -151.6909 XXZZ= -116.9646 YYZZ= -70.9850 XXYZ= 1.4036 YYXZ= 1.1636 ZZXY= 1.2350 N-N= 3.027561650012D+02 E-N=-2.082635200581D+03 KE= 6.232635176312D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -88.80721 120.97874 2 (A)--O -14.38335 21.95679 3 (A)--O -14.36280 21.95604 4 (A)--O -10.29666 15.88718 5 (A)--O -10.23952 15.88261 6 (A)--O -10.21921 15.88266 7 (A)--O -7.86983 18.49958 8 (A)--O -5.83551 17.49370 9 (A)--O -5.82908 17.52190 10 (A)--O -5.82596 17.51846 11 (A)--O -0.99065 1.82461 12 (A)--O -0.90746 1.92027 13 (A)--O -0.75444 1.60296 14 (A)--O -0.72501 1.61508 15 (A)--O -0.67178 1.88809 16 (A)--O -0.56942 1.63990 17 (A)--O -0.54941 1.43183 18 (A)--O -0.50580 1.56320 19 (A)--O -0.48581 1.04964 20 (A)--O -0.46285 1.42885 21 (A)--O -0.42155 1.25945 22 (A)--O -0.42025 1.07883 23 (A)--O -0.39694 1.18583 24 (A)--O -0.37402 1.39097 25 (A)--O -0.35084 1.93150 26 (A)--O -0.26298 1.70674 27 (A)--O -0.20665 1.74522 28 (A)--O -0.19600 1.79112 29 (A)--V 0.00365 1.78187 30 (A)--V 0.06155 1.07357 31 (A)--V 0.09353 1.36119 32 (A)--V 0.10639 1.11384 33 (A)--V 0.12348 1.78564 34 (A)--V 0.12900 0.99469 35 (A)--V 0.14513 1.04036 36 (A)--V 0.14934 1.36876 37 (A)--V 0.16117 1.23028 38 (A)--V 0.18348 1.23516 39 (A)--V 0.18894 1.18531 40 (A)--V 0.20708 1.78092 41 (A)--V 0.27996 1.49472 42 (A)--V 0.30827 1.82187 43 (A)--V 0.35885 2.01225 44 (A)--V 0.41094 2.26823 45 (A)--V 0.43799 2.55521 46 (A)--V 0.46783 2.42525 47 (A)--V 0.49779 2.42840 48 (A)--V 0.50457 2.23133 49 (A)--V 0.52240 1.84478 50 (A)--V 0.54502 2.18191 51 (A)--V 0.59944 1.98777 52 (A)--V 0.62555 2.20173 53 (A)--V 0.63968 2.54714 54 (A)--V 0.68473 2.35603 55 (A)--V 0.69162 2.34762 56 (A)--V 0.71074 2.44942 57 (A)--V 0.77248 2.45784 58 (A)--V 0.79834 2.57534 59 (A)--V 0.80668 2.52366 60 (A)--V 0.83155 2.45627 61 (A)--V 0.83765 2.46390 62 (A)--V 0.84027 2.43415 63 (A)--V 0.86685 2.52453 64 (A)--V 0.87451 2.77478 65 (A)--V 0.88572 2.65123 66 (A)--V 0.91114 2.41097 67 (A)--V 0.93199 2.62561 68 (A)--V 0.95779 2.68545 69 (A)--V 0.97178 2.36432 70 (A)--V 0.97499 2.43762 71 (A)--V 0.98568 2.55739 72 (A)--V 1.02859 2.68256 73 (A)--V 1.07769 2.44756 74 (A)--V 1.10805 2.59000 75 (A)--V 1.21256 2.60464 76 (A)--V 1.23908 2.40295 77 (A)--V 1.35048 2.61360 78 (A)--V 1.36023 2.57174 79 (A)--V 1.39054 2.62645 80 (A)--V 1.46195 2.76772 81 (A)--V 1.53030 2.67974 82 (A)--V 1.54817 2.83844 83 (A)--V 1.76379 3.26607 84 (A)--V 1.81682 3.18902 85 (A)--V 1.88000 3.32656 86 (A)--V 1.92139 3.24618 87 (A)--V 1.94813 3.62152 88 (A)--V 1.97890 3.58771 89 (A)--V 2.03434 3.38314 90 (A)--V 2.05682 3.38003 91 (A)--V 2.13295 3.65882 92 (A)--V 2.19165 3.59347 93 (A)--V 2.22207 3.64414 94 (A)--V 2.24964 3.80009 95 (A)--V 2.27972 3.70627 96 (A)--V 2.30945 3.73051 97 (A)--V 2.33899 3.89259 98 (A)--V 2.41403 3.78218 99 (A)--V 2.48820 3.94864 100 (A)--V 2.54399 4.05993 101 (A)--V 2.57457 4.23584 102 (A)--V 2.66008 4.53683 103 (A)--V 2.84480 4.73711 104 (A)--V 3.01256 4.91443 105 (A)--V 3.78689 10.05776 106 (A)--V 3.95156 10.72255 107 (A)--V 3.99859 12.30593 108 (A)--V 4.21717 10.36932 109 (A)--V 4.24267 10.20437 110 (A)--V 4.39751 10.24675 Total kinetic energy from orbitals= 6.232635176312D+02 Exact polarizability: 86.935 -4.073 66.952 -2.026 1.616 39.104 Approx polarizability: 132.325 -14.588 97.919 -4.057 1.806 56.254 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003223 -0.000000283 0.000007298 2 7 0.000002185 0.000006035 0.000011044 3 1 -0.000001966 0.000007545 0.000006050 4 1 0.000003131 0.000007854 0.000010085 5 7 -0.000001119 -0.000000296 -0.000005117 6 6 -0.000001107 0.000000649 -0.000006072 7 1 0.000001840 0.000001295 0.000002607 8 1 -0.000001816 -0.000003740 -0.000004546 9 1 -0.000007694 0.000001847 -0.000001162 10 6 -0.000000945 -0.000004310 -0.000004358 11 1 0.000000000 -0.000006869 -0.000007582 12 1 -0.000004691 -0.000006907 -0.000005763 13 1 0.000003645 -0.000005774 -0.000006722 14 16 0.000005315 0.000002952 0.000004240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011044 RMS 0.000005048 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000003( 1) 0.000000( 15) 0.000007( 29) 2 N 0.000002( 2) 0.000006( 16) 0.000011( 30) 3 H -0.000002( 3) 0.000008( 17) 0.000006( 31) 4 H 0.000003( 4) 0.000008( 18) 0.000010( 32) 5 N -0.000001( 5) 0.000000( 19) -0.000005( 33) 6 C -0.000001( 6) 0.000001( 20) -0.000006( 34) 7 H 0.000002( 7) 0.000001( 21) 0.000003( 35) 8 H -0.000002( 8) -0.000004( 22) -0.000005( 36) 9 H -0.000008( 9) 0.000002( 23) -0.000001( 37) 10 C -0.000001( 10) -0.000004( 24) -0.000004( 38) 11 H 0.000000( 11) -0.000007( 25) -0.000008( 39) 12 H -0.000005( 12) -0.000007( 26) -0.000006( 40) 13 H 0.000004( 13) -0.000006( 27) -0.000007( 41) 14 S 0.000005( 14) 0.000003( 28) 0.000004( 42) ------------------------------------------------------------------------ Internal Forces: Max 0.000011044 RMS 0.000005048 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. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 302.7561650012 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 The nuclear repulsion energy is now 302.7561650012 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) = -626.835887768 A.U. after 10 cycles Convg = 0.8014D-08 -V/T = 2.0057 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 110 NOA= 28 NOB= 28 NVA= 82 NVB= 82 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.30D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 64.23 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.80961 -14.38285 -14.36397 -10.29799 -10.23480 Alpha occ. eigenvalues -- -10.21697 -7.87229 -5.83798 -5.83149 -5.82848 Alpha occ. eigenvalues -- -0.99034 -0.90770 -0.75291 -0.72373 -0.67156 Alpha occ. eigenvalues -- -0.56902 -0.54946 -0.50517 -0.48305 -0.46081 Alpha occ. eigenvalues -- -0.41868 -0.41670 -0.39457 -0.37430 -0.35280 Alpha occ. eigenvalues -- -0.26268 -0.20877 -0.19886 Alpha virt. eigenvalues -- 0.00258 0.06390 0.09197 0.10899 0.12549 Alpha virt. eigenvalues -- 0.13301 0.14962 0.15299 0.16276 0.18429 Alpha virt. eigenvalues -- 0.19113 0.20865 0.27924 0.30767 0.35625 Alpha virt. eigenvalues -- 0.40744 0.43503 0.46596 0.49984 0.50646 Alpha virt. eigenvalues -- 0.52391 0.54534 0.60164 0.62542 0.64129 Alpha virt. eigenvalues -- 0.68541 0.69259 0.71158 0.77414 0.79895 Alpha virt. eigenvalues -- 0.80787 0.83320 0.83962 0.84128 0.86765 Alpha virt. eigenvalues -- 0.87505 0.88577 0.91053 0.93664 0.95823 Alpha virt. eigenvalues -- 0.97330 0.97563 0.98569 1.02891 1.07683 Alpha virt. eigenvalues -- 1.10708 1.21251 1.23948 1.35053 1.36285 Alpha virt. eigenvalues -- 1.39218 1.46222 1.53063 1.54810 1.76295 Alpha virt. eigenvalues -- 1.81900 1.88071 1.92313 1.94993 1.98061 Alpha virt. eigenvalues -- 2.03581 2.05925 2.13402 2.19415 2.22427 Alpha virt. eigenvalues -- 2.24992 2.28104 2.31040 2.33942 2.41550 Alpha virt. eigenvalues -- 2.48901 2.54422 2.57571 2.66014 2.84514 Alpha virt. eigenvalues -- 3.01295 3.78579 3.95220 3.99705 4.21908 Alpha virt. eigenvalues -- 4.24438 4.39870 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.658005 0.326615 -0.014690 -0.024409 0.350644 -0.035073 2 N 0.326615 6.980183 0.281785 0.309332 -0.075612 -0.011265 3 H -0.014690 0.281785 0.416917 -0.022124 -0.004761 0.005731 4 H -0.024409 0.309332 -0.022124 0.363009 0.005513 -0.000004 5 N 0.350644 -0.075612 -0.004761 0.005513 6.816918 0.280130 6 C -0.035073 -0.011265 0.005731 -0.000004 0.280130 5.022808 7 H -0.006532 0.010362 -0.003377 0.000093 -0.037296 0.373656 8 H 0.003026 0.000499 -0.000066 -0.000005 -0.033477 0.379339 9 H -0.001604 -0.000146 0.002719 0.000040 -0.045306 0.372267 10 C -0.046135 0.003902 -0.000142 -0.000118 0.316952 -0.048896 11 H -0.002256 0.000396 -0.000048 -0.000014 -0.031053 0.004442 12 H 0.003415 -0.000021 -0.000011 0.000003 -0.045743 -0.002056 13 H 0.000823 -0.000086 -0.000016 0.000002 -0.045180 -0.001795 14 S 0.460374 -0.104277 0.006208 0.014071 -0.089242 0.004435 7 8 9 10 11 12 1 C -0.006532 0.003026 -0.001604 -0.046135 -0.002256 0.003415 2 N 0.010362 0.000499 -0.000146 0.003902 0.000396 -0.000021 3 H -0.003377 -0.000066 0.002719 -0.000142 -0.000048 -0.000011 4 H 0.000093 -0.000005 0.000040 -0.000118 -0.000014 0.000003 5 N -0.037296 -0.033477 -0.045306 0.316952 -0.031053 -0.045743 6 C 0.373656 0.379339 0.372267 -0.048896 0.004442 -0.002056 7 H 0.531588 -0.019302 -0.040577 0.003617 -0.000197 -0.000210 8 H -0.019302 0.519874 -0.034004 -0.002943 0.000129 -0.002147 9 H -0.040577 -0.034004 0.577638 0.001422 -0.000108 0.002693 10 C 0.003617 -0.002943 0.001422 4.990349 0.372766 0.373385 11 H -0.000197 0.000129 -0.000108 0.372766 0.468311 -0.021460 12 H -0.000210 -0.002147 0.002693 0.373385 -0.021460 0.573487 13 H 0.000516 0.004295 -0.000634 0.377769 -0.025556 -0.042397 14 S 0.000162 -0.000196 -0.000025 -0.023604 0.021686 0.001702 13 14 1 C 0.000823 0.460374 2 N -0.000086 -0.104277 3 H -0.000016 0.006208 4 H 0.000002 0.014071 5 N -0.045180 -0.089242 6 C -0.001795 0.004435 7 H 0.000516 0.000162 8 H 0.004295 -0.000196 9 H -0.000634 -0.000025 10 C 0.377769 -0.023604 11 H -0.025556 0.021686 12 H -0.042397 0.001702 13 H 0.564476 0.001648 14 S 0.001648 16.051711 Mulliken atomic charges: 1 1 C 0.327798 2 N -0.721667 3 H 0.331875 4 H 0.354612 5 N -0.362486 6 C -0.343719 7 H 0.187498 8 H 0.184979 9 H 0.165625 10 C -0.318323 11 H 0.212962 12 H 0.159362 13 H 0.166136 14 S -0.344653 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.327798 2 N -0.035180 3 H 0.000000 4 H 0.000000 5 N -0.362486 6 C 0.194383 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.220137 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 S -0.344653 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.173613 2 N -0.697178 3 H 0.184843 4 H 0.229925 5 N -0.768937 6 C 0.321650 7 H 0.001320 8 H 0.007181 9 H -0.061039 10 C 0.274244 11 H 0.070369 12 H -0.028251 13 H -0.037166 14 S -0.670574 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.173613 2 N -0.282410 3 H 0.000000 4 H 0.000000 5 N -0.768937 6 C 0.269112 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.279196 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 S -0.670574 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 779.7123 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4524 Y= 2.1229 Z= 0.9857 Tot= 5.9335 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.4283 YY= -38.1569 ZZ= -46.1271 XY= 2.7237 XZ= 0.4334 YZ= 2.0679 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8575 YY= 5.4138 ZZ= -2.5563 XY= 2.7237 XZ= 0.4334 YZ= 2.0679 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -27.1964 YYY= 15.2002 ZZZ= 0.9511 XYY= -3.0237 XXY= 5.9378 XXZ= -0.2805 XZZ= -5.4265 YZZ= 1.4789 YYZ= 6.0700 XYZ= -0.3059 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -624.1698 YYYY= -323.9812 ZZZZ= -66.8557 XXXY= 5.1202 XXXZ= 2.2146 YYYX= 15.3061 YYYZ= 13.1430 ZZZX= 0.2038 ZZZY= 2.3672 XXYY= -151.3984 XXZZ= -116.9357 YYZZ= -70.8181 XXYZ= 1.4143 YYXZ= 1.0542 ZZXY= 1.3680 N-N= 3.027561650012D+02 E-N=-2.082646970396D+03 KE= 6.232601924941D+02 Exact polarizability: 86.847 -3.863 66.836 -1.978 1.584 39.015 Approx polarizability: 131.779 -13.803 97.604 -3.963 1.743 56.119 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003855223 0.000060192 0.000060015 2 7 0.000706325 -0.000053000 0.000205468 3 1 -0.000264868 -0.000069492 -0.000218428 4 1 -0.000280651 -0.000097837 0.000049932 5 7 0.002657782 0.000611151 -0.000002525 6 6 -0.000949495 0.000567535 0.000011041 7 1 -0.000067653 -0.000123963 -0.000023737 8 1 0.000114571 0.000141114 0.000106566 9 1 0.000142766 -0.000218491 -0.000175412 10 6 -0.000041260 -0.000566579 0.000067510 11 1 -0.000117926 -0.000053931 0.000036290 12 1 0.000092408 0.000108573 -0.000220846 13 1 -0.000058896 0.000161561 0.000124034 14 16 0.001922123 -0.000466833 -0.000019909 ------------------------------------------------------------------- Cartesian Forces: Max 0.003855223 RMS 0.000828433 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. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 302.7561650012 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 The nuclear repulsion energy is now 302.7561650012 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) = -626.828401045 A.U. after 10 cycles Convg = 0.9082D-08 -V/T = 2.0057 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 110 NOA= 28 NOB= 28 NVA= 82 NVB= 82 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.20D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 64.44 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.80487 -14.38391 -14.36162 -10.29531 -10.24427 Alpha occ. eigenvalues -- -10.22149 -7.86743 -5.83310 -5.82673 -5.82350 Alpha occ. eigenvalues -- -0.99102 -0.90721 -0.75625 -0.72620 -0.67194 Alpha occ. eigenvalues -- -0.56993 -0.54934 -0.50643 -0.48867 -0.46495 Alpha occ. eigenvalues -- -0.42449 -0.42374 -0.39927 -0.37374 -0.34881 Alpha occ. eigenvalues -- -0.26332 -0.20452 -0.19318 Alpha virt. eigenvalues -- 0.00472 0.05868 0.09453 0.10389 0.12124 Alpha virt. eigenvalues -- 0.12506 0.14053 0.14582 0.15952 0.18300 Alpha virt. eigenvalues -- 0.18722 0.20551 0.28072 0.30889 0.36136 Alpha virt. eigenvalues -- 0.41438 0.44096 0.46931 0.49587 0.50295 Alpha virt. eigenvalues -- 0.52077 0.54469 0.59736 0.62569 0.63802 Alpha virt. eigenvalues -- 0.68392 0.69072 0.70995 0.77075 0.79732 Alpha virt. eigenvalues -- 0.80538 0.82963 0.83562 0.83954 0.86601 Alpha virt. eigenvalues -- 0.87398 0.88592 0.91160 0.92753 0.95741 Alpha virt. eigenvalues -- 0.97020 0.97448 0.98570 1.02837 1.07849 Alpha virt. eigenvalues -- 1.10914 1.21256 1.23869 1.35036 1.35767 Alpha virt. eigenvalues -- 1.38887 1.46165 1.52995 1.54829 1.76462 Alpha virt. eigenvalues -- 1.81461 1.87924 1.91961 1.94633 1.97718 Alpha virt. eigenvalues -- 2.03285 2.05437 2.13189 2.18911 2.21982 Alpha virt. eigenvalues -- 2.24934 2.27843 2.30847 2.33863 2.41257 Alpha virt. eigenvalues -- 2.48741 2.54374 2.57343 2.66002 2.84446 Alpha virt. eigenvalues -- 3.01216 3.78801 3.95077 4.00019 4.21501 Alpha virt. eigenvalues -- 4.24115 4.39636 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.679746 0.320714 -0.014759 -0.022989 0.333716 -0.033254 2 N 0.320714 6.991122 0.278480 0.309548 -0.077815 -0.011392 3 H -0.014759 0.278480 0.427775 -0.021947 -0.004385 0.005590 4 H -0.022989 0.309548 -0.021947 0.352851 0.005476 -0.000053 5 N 0.333716 -0.077815 -0.004385 0.005476 6.835412 0.284616 6 C -0.033254 -0.011392 0.005590 -0.000053 0.284616 5.016462 7 H -0.006174 0.010964 -0.003457 0.000074 -0.037516 0.373265 8 H 0.002904 0.000521 -0.000043 -0.000005 -0.033973 0.376793 9 H -0.001534 -0.000070 0.002531 0.000042 -0.046639 0.370213 10 C -0.045873 0.003981 -0.000168 -0.000118 0.320097 -0.050543 11 H -0.000998 0.000429 -0.000055 -0.000016 -0.031525 0.004526 12 H 0.003683 -0.000015 -0.000015 0.000003 -0.047652 -0.001980 13 H 0.000910 -0.000085 -0.000016 0.000002 -0.046259 -0.001961 14 S 0.467817 -0.103478 0.006098 0.013625 -0.090255 0.004416 7 8 9 10 11 12 1 C -0.006174 0.002904 -0.001534 -0.045873 -0.000998 0.003683 2 N 0.010964 0.000521 -0.000070 0.003981 0.000429 -0.000015 3 H -0.003457 -0.000043 0.002531 -0.000168 -0.000055 -0.000015 4 H 0.000074 -0.000005 0.000042 -0.000118 -0.000016 0.000003 5 N -0.037516 -0.033973 -0.046639 0.320097 -0.031525 -0.047652 6 C 0.373265 0.376793 0.370213 -0.050543 0.004526 -0.001980 7 H 0.535365 -0.019758 -0.042081 0.003695 -0.000193 -0.000228 8 H -0.019758 0.542457 -0.036966 -0.003296 0.000091 -0.002374 9 H -0.042081 -0.036966 0.595439 0.001595 -0.000101 0.002895 10 C 0.003695 -0.003296 0.001595 4.991739 0.371495 0.369980 11 H -0.000193 0.000091 -0.000101 0.371495 0.456375 -0.020763 12 H -0.000228 -0.002374 0.002895 0.369980 -0.020763 0.593782 13 H 0.000550 0.004689 -0.000690 0.376879 -0.024901 -0.045121 14 S 0.000151 -0.000198 -0.000018 -0.024315 0.024515 0.001855 13 14 1 C 0.000910 0.467817 2 N -0.000085 -0.103478 3 H -0.000016 0.006098 4 H 0.000002 0.013625 5 N -0.046259 -0.090255 6 C -0.001961 0.004416 7 H 0.000550 0.000151 8 H 0.004689 -0.000198 9 H -0.000690 -0.000018 10 C 0.376879 -0.024315 11 H -0.024901 0.024515 12 H -0.045121 0.001855 13 H 0.575353 0.001671 14 S 0.001671 15.999977 Mulliken atomic charges: 1 1 C 0.316091 2 N -0.722903 3 H 0.324370 4 H 0.363506 5 N -0.363298 6 C -0.336697 7 H 0.185343 8 H 0.169158 9 H 0.155385 10 C -0.315147 11 H 0.221122 12 H 0.145948 13 H 0.158980 14 S -0.301860 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.316091 2 N -0.035026 3 H 0.000000 4 H 0.000000 5 N -0.363298 6 C 0.173189 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.210904 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 S -0.301860 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.173026 2 N -0.695312 3 H 0.176019 4 H 0.236805 5 N -0.778511 6 C 0.335446 7 H -0.001159 8 H -0.008450 9 H -0.075471 10 C 0.281902 11 H 0.079138 12 H -0.041728 13 H -0.045826 14 S -0.635879 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.173026 2 N -0.282487 3 H 0.000000 4 H 0.000000 5 N -0.778511 6 C 0.250367 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.273485 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 S -0.635879 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 779.7811 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.6172 Y= 2.0837 Z= 0.9662 Tot= 5.1570 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.3796 YY= -38.2780 ZZ= -46.1472 XY= 2.5466 XZ= 0.4453 YZ= 2.0339 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7780 YY= 5.3236 ZZ= -2.5456 XY= 2.5466 XZ= 0.4453 YZ= 2.0339 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.0081 YYY= 15.2359 ZZZ= 0.8733 XYY= -1.5333 XXY= 5.7755 XXZ= -0.3487 XZZ= -4.6158 YZZ= 1.4538 YYZ= 6.0090 XYZ= -0.2789 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -625.0977 YYYY= -325.0427 ZZZZ= -66.8969 XXXY= 4.1978 XXXZ= 1.9937 YYYX= 14.7136 YYYZ= 12.9762 ZZZX= 0.2766 ZZZY= 2.3149 XXYY= -151.9933 XXZZ= -117.0001 YYZZ= -71.1553 XXYZ= 1.3919 YYXZ= 1.2748 ZZXY= 1.1021 N-N= 3.027561650012D+02 E-N=-2.082622502828D+03 KE= 6.232667146388D+02 Exact polarizability: 87.034 -4.282 67.079 -2.073 1.647 39.193 Approx polarizability: 132.920 -15.374 98.254 -4.153 1.871 56.392 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003873290 -0.000063281 -0.000040036 2 7 -0.000715243 0.000072465 -0.000199743 3 1 0.000243974 0.000070969 0.000245210 4 1 0.000282683 0.000111196 -0.000022600 5 7 -0.002679844 -0.000625333 -0.000013075 6 6 0.000959923 -0.000571325 -0.000027043 7 1 0.000071050 0.000132073 0.000028596 8 1 -0.000138311 -0.000154683 -0.000122830 9 1 -0.000166802 0.000208762 0.000187943 10 6 0.000046663 0.000571986 -0.000081768 11 1 0.000140682 0.000053751 -0.000053537 12 1 -0.000101442 -0.000122365 0.000212840 13 1 0.000057875 -0.000156581 -0.000143958 14 16 -0.001874498 0.000472366 0.000030000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003873290 RMS 0.000831096 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. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 302.7561650012 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 The nuclear repulsion energy is now 302.7561650012 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) = -626.830544588 A.U. after 10 cycles Convg = 0.4991D-08 -V/T = 2.0057 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 110 NOA= 28 NOB= 28 NVA= 82 NVB= 82 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.22D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 64.39 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.80708 -14.38298 -14.36538 -10.29685 -10.24076 Alpha occ. eigenvalues -- -10.21518 -7.86965 -5.83533 -5.82892 -5.82577 Alpha occ. eigenvalues -- -0.99104 -0.90886 -0.75497 -0.72326 -0.67178 Alpha occ. eigenvalues -- -0.56944 -0.55127 -0.50690 -0.48557 -0.46284 Alpha occ. eigenvalues -- -0.42067 -0.41844 -0.39441 -0.37484 -0.35050 Alpha occ. eigenvalues -- -0.26384 -0.20628 -0.19561 Alpha virt. eigenvalues -- 0.00320 0.05844 0.09213 0.10721 0.12300 Alpha virt. eigenvalues -- 0.12704 0.14546 0.15049 0.16375 0.18324 Alpha virt. eigenvalues -- 0.19231 0.20872 0.27940 0.30833 0.35953 Alpha virt. eigenvalues -- 0.41188 0.43866 0.46860 0.49670 0.50595 Alpha virt. eigenvalues -- 0.52285 0.54617 0.60007 0.62559 0.63970 Alpha virt. eigenvalues -- 0.68545 0.69053 0.71001 0.77102 0.79892 Alpha virt. eigenvalues -- 0.80626 0.83183 0.83698 0.84214 0.86679 Alpha virt. eigenvalues -- 0.87387 0.88519 0.91121 0.93178 0.95512 Alpha virt. eigenvalues -- 0.97317 0.97543 0.98843 1.02971 1.07704 Alpha virt. eigenvalues -- 1.10754 1.21107 1.23874 1.35005 1.36051 Alpha virt. eigenvalues -- 1.39167 1.46273 1.52964 1.54755 1.76232 Alpha virt. eigenvalues -- 1.81715 1.87946 1.92218 1.94889 1.98061 Alpha virt. eigenvalues -- 2.03417 2.05718 2.13272 2.19281 2.22163 Alpha virt. eigenvalues -- 2.24952 2.27907 2.30906 2.33995 2.41512 Alpha virt. eigenvalues -- 2.48820 2.54269 2.57379 2.65986 2.84488 Alpha virt. eigenvalues -- 3.01258 3.78397 3.95212 3.99878 4.21643 Alpha virt. eigenvalues -- 4.24512 4.39824 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.675454 0.317408 -0.014471 -0.023445 0.342845 -0.034590 2 N 0.317408 7.000413 0.277364 0.307800 -0.077123 -0.011623 3 H -0.014471 0.277364 0.429729 -0.022243 -0.004316 0.005613 4 H -0.023445 0.307800 -0.022243 0.363059 0.005628 -0.000041 5 N 0.342845 -0.077123 -0.004316 0.005628 6.826958 0.283971 6 C -0.034590 -0.011623 0.005613 -0.000041 0.283971 5.018570 7 H -0.006410 0.010758 -0.003457 0.000079 -0.037668 0.372231 8 H 0.002932 0.000502 -0.000063 -0.000005 -0.033371 0.378964 9 H -0.001537 -0.000122 0.002732 0.000043 -0.046205 0.370200 10 C -0.045564 0.003910 -0.000157 -0.000117 0.313809 -0.049597 11 H -0.001953 0.000404 -0.000049 -0.000014 -0.030856 0.004430 12 H 0.003550 -0.000020 -0.000013 0.000003 -0.046400 -0.002079 13 H 0.000813 -0.000088 -0.000016 0.000002 -0.045137 -0.001970 14 S 0.465247 -0.105061 0.006316 0.015082 -0.089383 0.004384 7 8 9 10 11 12 1 C -0.006410 0.002932 -0.001537 -0.045564 -0.001953 0.003550 2 N 0.010758 0.000502 -0.000122 0.003910 0.000404 -0.000020 3 H -0.003457 -0.000063 0.002732 -0.000157 -0.000049 -0.000013 4 H 0.000079 -0.000005 0.000043 -0.000117 -0.000014 0.000003 5 N -0.037668 -0.033371 -0.046205 0.313809 -0.030856 -0.046400 6 C 0.372231 0.378964 0.370200 -0.049597 0.004430 -0.002079 7 H 0.542475 -0.019584 -0.042532 0.003670 -0.000196 -0.000208 8 H -0.019584 0.525630 -0.035333 -0.002927 0.000103 -0.002204 9 H -0.042532 -0.035333 0.592343 0.001557 -0.000103 0.002752 10 C 0.003670 -0.002927 0.001557 4.993398 0.373749 0.372647 11 H -0.000196 0.000103 -0.000103 0.373749 0.456519 -0.020910 12 H -0.000208 -0.002204 0.002752 0.372647 -0.020910 0.577549 13 H 0.000522 0.004451 -0.000650 0.378174 -0.024574 -0.042682 14 S 0.000153 -0.000190 -0.000019 -0.022624 0.021448 0.001707 13 14 1 C 0.000813 0.465247 2 N -0.000088 -0.105061 3 H -0.000016 0.006316 4 H 0.000002 0.015082 5 N -0.045137 -0.089383 6 C -0.001970 0.004384 7 H 0.000522 0.000153 8 H 0.004451 -0.000190 9 H -0.000650 -0.000019 10 C 0.378174 -0.022624 11 H -0.024574 0.021448 12 H -0.042682 0.001707 13 H 0.562115 0.001593 14 S 0.001593 16.016509 Mulliken atomic charges: 1 1 C 0.319723 2 N -0.724520 3 H 0.323032 4 H 0.354170 5 N -0.362753 6 C -0.338463 7 H 0.180169 8 H 0.181096 9 H 0.156875 10 C -0.319926 11 H 0.222003 12 H 0.156308 13 H 0.167447 14 S -0.315163 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.319723 2 N -0.047317 3 H 0.000000 4 H 0.000000 5 N -0.362753 6 C 0.179677 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.225833 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 S -0.315163 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.170701 2 N -0.693403 3 H 0.172616 4 H 0.228902 5 N -0.772396 6 C 0.331566 7 H -0.005376 8 H 0.002297 9 H -0.072270 10 C 0.272971 11 H 0.076393 12 H -0.030050 13 H -0.035558 14 S -0.646391 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.170701 2 N -0.291885 3 H 0.000000 4 H 0.000000 5 N -0.772396 6 C 0.256217 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.283755 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 S -0.646391 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 779.6912 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.0152 Y= 1.7823 Z= 0.9682 Tot= 5.4098 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.2898 YY= -38.2712 ZZ= -46.1228 XY= 2.6853 XZ= 0.4472 YZ= 2.0445 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7285 YY= 5.2901 ZZ= -2.5615 XY= 2.6853 XZ= 0.4472 YZ= 2.0445 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.9275 YYY= 13.5018 ZZZ= 0.8854 XYY= -2.3595 XXY= 5.0267 XXZ= -0.3662 XZZ= -4.9783 YZZ= 1.1983 YYZ= 6.0168 XYZ= -0.3093 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -623.5801 YYYY= -324.7971 ZZZZ= -66.8204 XXXY= 5.0174 XXXZ= 2.2172 YYYX= 15.4583 YYYZ= 12.9665 ZZZX= 0.2578 ZZZY= 2.3503 XXYY= -151.5930 XXZZ= -116.8460 YYZZ= -70.9646 XXYZ= 1.4064 YYXZ= 1.1463 ZZXY= 1.3886 N-N= 3.027561650012D+02 E-N=-2.082639959912D+03 KE= 6.232662254785D+02 Exact polarizability: 87.147 -4.193 66.925 -2.058 1.658 39.099 Approx polarizability: 133.068 -14.939 97.837 -4.131 1.908 56.261 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113324 -0.002542888 -0.000033631 2 7 -0.000207614 0.002426301 -0.000599138 3 1 -0.000036952 -0.000317889 0.000329826 4 1 -0.000042094 -0.000504890 0.000245433 5 7 0.000320362 0.001229326 -0.000096264 6 6 0.000337372 -0.000356583 -0.000076912 7 1 0.000012096 0.000083478 -0.000106725 8 1 0.000052222 -0.000024685 0.000074269 9 1 -0.000098383 0.000000416 0.000156526 10 6 -0.000161314 -0.000992367 -0.000021290 11 1 -0.000196373 -0.000150384 -0.000006540 12 1 0.000183940 0.000001749 -0.000079873 13 1 0.000138489 0.000087517 0.000156179 14 16 -0.000415075 0.001060899 0.000058139 ------------------------------------------------------------------- Cartesian Forces: Max 0.002542888 RMS 0.000649066 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. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 302.7561650012 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 The nuclear repulsion energy is now 302.7561650012 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) = -626.833672875 A.U. after 10 cycles Convg = 0.4990D-08 -V/T = 2.0057 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 110 NOA= 28 NOB= 28 NVA= 82 NVB= 82 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.03D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 64.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.80737 -14.38375 -14.36026 -10.29648 -10.23830 Alpha occ. eigenvalues -- -10.22326 -7.87004 -5.83573 -5.82927 -5.82620 Alpha occ. eigenvalues -- -0.99033 -0.90606 -0.75397 -0.72682 -0.67177 Alpha occ. eigenvalues -- -0.56948 -0.54758 -0.50475 -0.48621 -0.46281 Alpha occ. eigenvalues -- -0.42270 -0.42195 -0.39920 -0.37319 -0.35118 Alpha occ. eigenvalues -- -0.26211 -0.20702 -0.19642 Alpha virt. eigenvalues -- 0.00408 0.06424 0.09468 0.10504 0.12409 Alpha virt. eigenvalues -- 0.13056 0.14461 0.14856 0.15837 0.18399 Alpha virt. eigenvalues -- 0.18650 0.20552 0.28052 0.30825 0.35810 Alpha virt. eigenvalues -- 0.40998 0.43728 0.46709 0.49852 0.50348 Alpha virt. eigenvalues -- 0.52188 0.54385 0.59878 0.62549 0.63965 Alpha virt. eigenvalues -- 0.68365 0.69284 0.71185 0.77391 0.79751 Alpha virt. eigenvalues -- 0.80715 0.83078 0.83781 0.83906 0.86611 Alpha virt. eigenvalues -- 0.87556 0.88678 0.91100 0.93233 0.96038 Alpha virt. eigenvalues -- 0.96990 0.97506 0.98310 1.02758 1.07832 Alpha virt. eigenvalues -- 1.10859 1.21401 1.23937 1.35083 1.36000 Alpha virt. eigenvalues -- 1.38944 1.46118 1.53094 1.54880 1.76522 Alpha virt. eigenvalues -- 1.81645 1.88050 1.92059 1.94732 1.97721 Alpha virt. eigenvalues -- 2.03449 2.05645 2.13315 2.19045 2.22245 Alpha virt. eigenvalues -- 2.24978 2.28037 2.30974 2.33817 2.41297 Alpha virt. eigenvalues -- 2.48822 2.54529 2.57531 2.66031 2.84471 Alpha virt. eigenvalues -- 3.01253 3.78979 3.95097 3.99837 4.21790 Alpha virt. eigenvalues -- 4.24018 4.39682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.662103 0.329822 -0.014963 -0.023902 0.341682 -0.033782 2 N 0.329822 6.971240 0.282751 0.310915 -0.076292 -0.011031 3 H -0.014963 0.282751 0.415076 -0.021795 -0.004818 0.005689 4 H -0.023902 0.310915 -0.021795 0.352849 0.005367 -0.000017 5 N 0.341682 -0.076292 -0.004818 0.005367 6.825170 0.280940 6 C -0.033782 -0.011031 0.005689 -0.000017 0.280940 5.020397 7 H -0.006294 0.010548 -0.003372 0.000088 -0.037137 0.374617 8 H 0.003003 0.000519 -0.000047 -0.000005 -0.034102 0.377319 9 H -0.001601 -0.000097 0.002524 0.000039 -0.045731 0.372355 10 C -0.046452 0.003970 -0.000152 -0.000119 0.323136 -0.049841 11 H -0.001331 0.000420 -0.000053 -0.000015 -0.031690 0.004533 12 H 0.003540 -0.000015 -0.000013 0.000003 -0.046976 -0.001960 13 H 0.000919 -0.000082 -0.000016 0.000002 -0.046312 -0.001778 14 S 0.463021 -0.102739 0.005999 0.012680 -0.090112 0.004463 7 8 9 10 11 12 1 C -0.006294 0.003003 -0.001601 -0.046452 -0.001331 0.003540 2 N 0.010548 0.000519 -0.000097 0.003970 0.000420 -0.000015 3 H -0.003372 -0.000047 0.002524 -0.000152 -0.000053 -0.000013 4 H 0.000088 -0.000005 0.000039 -0.000119 -0.000015 0.000003 5 N -0.037137 -0.034102 -0.045731 0.323136 -0.031690 -0.046976 6 C 0.374617 0.377319 0.372355 -0.049841 0.004533 -0.001960 7 H 0.524616 -0.019482 -0.040122 0.003642 -0.000194 -0.000229 8 H -0.019482 0.536452 -0.035592 -0.003302 0.000118 -0.002314 9 H -0.040122 -0.035592 0.580589 0.001460 -0.000106 0.002834 10 C 0.003642 -0.003302 0.001460 4.988901 0.370485 0.370785 11 H -0.000194 0.000118 -0.000106 0.370485 0.468192 -0.021321 12 H -0.000229 -0.002314 0.002834 0.370785 -0.021321 0.589648 13 H 0.000544 0.004529 -0.000673 0.376410 -0.025895 -0.044847 14 S 0.000160 -0.000204 -0.000024 -0.025342 0.024817 0.001850 13 14 1 C 0.000919 0.463021 2 N -0.000082 -0.102739 3 H -0.000016 0.005999 4 H 0.000002 0.012680 5 N -0.046312 -0.090112 6 C -0.001778 0.004463 7 H 0.000544 0.000160 8 H 0.004529 -0.000204 9 H -0.000673 -0.000024 10 C 0.376410 -0.025342 11 H -0.025895 0.024817 12 H -0.044847 0.001850 13 H 0.577843 0.001728 14 S 0.001728 16.035053 Mulliken atomic charges: 1 1 C 0.324236 2 N -0.719930 3 H 0.333191 4 H 0.363909 5 N -0.363125 6 C -0.341905 7 H 0.192616 8 H 0.173109 9 H 0.164146 10 C -0.313580 11 H 0.212042 12 H 0.149015 13 H 0.157628 14 S -0.331352 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.324236 2 N -0.022830 3 H 0.000000 4 H 0.000000 5 N -0.363125 6 C 0.187966 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.205105 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 S -0.331352 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.176413 2 N -0.698795 3 H 0.188164 4 H 0.237841 5 N -0.775651 6 C 0.325643 7 H 0.005445 8 H -0.003472 9 H -0.064182 10 C 0.283182 11 H 0.073137 12 H -0.039941 13 H -0.047516 14 S -0.660268 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.176413 2 N -0.272790 3 H 0.000000 4 H 0.000000 5 N -0.775651 6 C 0.263434 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.268863 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 S -0.660268 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 779.8013 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.0543 Y= 2.4255 Z= 0.9837 Tot= 5.6918 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.5155 YY= -38.1650 ZZ= -46.1515 XY= 2.5846 XZ= 0.4311 YZ= 2.0569 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9049 YY= 5.4457 ZZ= -2.5408 XY= 2.5846 XZ= 0.4311 YZ= 2.0569 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -24.2792 YYY= 16.9389 ZZZ= 0.9397 XYY= -2.1957 XXY= 6.6847 XXZ= -0.2629 XZZ= -5.0642 YZZ= 1.7354 YYZ= 6.0624 XYZ= -0.2757 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -625.6283 YYYY= -324.2467 ZZZZ= -66.9323 XXXY= 4.2957 XXXZ= 1.9904 YYYX= 14.5578 YYYZ= 13.1492 ZZZX= 0.2207 ZZZY= 2.3311 XXYY= -151.8010 XXZZ= -117.0869 YYZZ= -71.0110 XXYZ= 1.4004 YYXZ= 1.1799 ZZXY= 1.0812 N-N= 3.027561650012D+02 E-N=-2.082629710276D+03 KE= 6.232607703957D+02 Exact polarizability: 86.728 -3.950 67.009 -1.994 1.574 39.108 Approx polarizability: 131.608 -14.240 98.058 -3.987 1.707 56.250 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000103342 0.002564666 0.000049449 2 7 0.000209057 -0.002425439 0.000611834 3 1 0.000007787 0.000338303 -0.000302901 4 1 0.000049427 0.000521811 -0.000219684 5 7 -0.000330214 -0.001243681 0.000086037 6 6 -0.000341280 0.000349938 0.000070045 7 1 -0.000014872 -0.000064088 0.000106169 8 1 -0.000049462 0.000012885 -0.000087235 9 1 0.000090759 -0.000007636 -0.000153960 10 6 0.000164785 0.000996903 0.000013017 11 1 0.000215723 0.000142926 -0.000011184 12 1 -0.000181587 -0.000020264 0.000070019 13 1 -0.000135623 -0.000095515 -0.000182224 14 16 0.000418842 -0.001070809 -0.000049383 ------------------------------------------------------------------- Cartesian Forces: Max 0.002564666 RMS 0.000652783 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. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 302.7561650012 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 The nuclear repulsion energy is now 302.7561650012 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) = -626.831333328 A.U. after 10 cycles Convg = 0.3661D-08 -V/T = 2.0057 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 110 NOA= 28 NOB= 28 NVA= 82 NVB= 82 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.10D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 64.36 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.80723 -14.38336 -14.36308 -10.29669 -10.23920 Alpha occ. eigenvalues -- -10.21943 -7.86985 -5.83553 -5.82910 -5.82598 Alpha occ. eigenvalues -- -0.99073 -0.90769 -0.75434 -0.72518 -0.67172 Alpha occ. eigenvalues -- -0.56957 -0.54969 -0.50586 -0.48580 -0.46280 Alpha occ. eigenvalues -- -0.42119 -0.42047 -0.39710 -0.37400 -0.35086 Alpha occ. eigenvalues -- -0.26296 -0.20664 -0.19600 Alpha virt. eigenvalues -- 0.00357 0.06060 0.09318 0.10608 0.12290 Alpha virt. eigenvalues -- 0.13020 0.14648 0.14813 0.16114 0.18284 Alpha virt. eigenvalues -- 0.18897 0.20696 0.28000 0.30830 0.35916 Alpha virt. eigenvalues -- 0.41068 0.43793 0.46791 0.49785 0.50447 Alpha virt. eigenvalues -- 0.52276 0.54457 0.59976 0.62561 0.63938 Alpha virt. eigenvalues -- 0.68450 0.69159 0.71112 0.77257 0.79831 Alpha virt. eigenvalues -- 0.80666 0.83152 0.83732 0.83993 0.86723 Alpha virt. eigenvalues -- 0.87378 0.88573 0.91133 0.93237 0.95731 Alpha virt. eigenvalues -- 0.97159 0.97524 0.98528 1.02853 1.07764 Alpha virt. eigenvalues -- 1.10818 1.21283 1.23879 1.35056 1.36011 Alpha virt. eigenvalues -- 1.39060 1.46175 1.53029 1.54820 1.76361 Alpha virt. eigenvalues -- 1.81685 1.88001 1.92127 1.94817 1.97890 Alpha virt. eigenvalues -- 2.03427 2.05685 2.13290 2.19167 2.22214 Alpha virt. eigenvalues -- 2.24946 2.27969 2.30948 2.33888 2.41399 Alpha virt. eigenvalues -- 2.48818 2.54392 2.57458 2.66001 2.84476 Alpha virt. eigenvalues -- 3.01252 3.78669 3.95155 3.99860 4.21734 Alpha virt. eigenvalues -- 4.24253 4.39750 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.670208 0.323599 -0.014898 -0.023556 0.341774 -0.034123 2 N 0.323599 6.983559 0.279546 0.309241 -0.076746 -0.011259 3 H -0.014898 0.279546 0.426221 -0.022228 -0.004585 0.005606 4 H -0.023556 0.309241 -0.022228 0.358810 0.005515 -0.000029 5 N 0.341774 -0.076746 -0.004585 0.005515 6.826720 0.282211 6 C -0.034123 -0.011259 0.005606 -0.000029 0.282211 5.020015 7 H -0.006246 0.010474 -0.003424 0.000086 -0.036927 0.374803 8 H 0.002937 0.000507 -0.000059 -0.000005 -0.033589 0.378967 9 H -0.001616 -0.000125 0.002705 0.000041 -0.046676 0.368984 10 C -0.046074 0.003938 -0.000155 -0.000118 0.318765 -0.049674 11 H -0.001577 0.000417 -0.000052 -0.000016 -0.031555 0.004509 12 H 0.003562 -0.000018 -0.000013 0.000003 -0.047157 -0.002139 13 H 0.000890 -0.000084 -0.000016 0.000002 -0.045080 -0.001793 14 S 0.464107 -0.103996 0.006140 0.013935 -0.089629 0.004417 7 8 9 10 11 12 1 C -0.006246 0.002937 -0.001616 -0.046074 -0.001577 0.003562 2 N 0.010474 0.000507 -0.000125 0.003938 0.000417 -0.000018 3 H -0.003424 -0.000059 0.002705 -0.000155 -0.000052 -0.000013 4 H 0.000086 -0.000005 0.000041 -0.000118 -0.000016 0.000003 5 N -0.036927 -0.033589 -0.046676 0.318765 -0.031555 -0.047157 6 C 0.374803 0.378967 0.368984 -0.049674 0.004509 -0.002139 7 H 0.525503 -0.018825 -0.041506 0.003633 -0.000193 -0.000219 8 H -0.018825 0.526569 -0.035967 -0.002923 0.000112 -0.002276 9 H -0.041506 -0.035967 0.597854 0.001442 -0.000109 0.002883 10 C 0.003633 -0.002923 0.001442 4.991314 0.371668 0.369791 11 H -0.000193 0.000112 -0.000109 0.371668 0.465068 -0.021826 12 H -0.000219 -0.002276 0.002883 0.369791 -0.021826 0.592871 13 H 0.000518 0.004379 -0.000661 0.379288 -0.024682 -0.043546 14 S 0.000148 -0.000198 -0.000010 -0.024363 0.023594 0.001789 13 14 1 C 0.000890 0.464107 2 N -0.000084 -0.103996 3 H -0.000016 0.006140 4 H 0.000002 0.013935 5 N -0.045080 -0.089629 6 C -0.001793 0.004417 7 H 0.000518 0.000148 8 H 0.004379 -0.000198 9 H -0.000661 -0.000010 10 C 0.379288 -0.024363 11 H -0.024682 0.023594 12 H -0.043546 0.001789 13 H 0.558884 0.001617 14 S 0.001617 16.024406 Mulliken atomic charges: 1 1 C 0.321014 2 N -0.719054 3 H 0.325213 4 H 0.358319 5 N -0.363040 6 C -0.340495 7 H 0.192177 8 H 0.180372 9 H 0.152764 10 C -0.316531 11 H 0.214641 12 H 0.146293 13 H 0.170286 14 S -0.321957 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.321014 2 N -0.035522 3 H 0.000000 4 H 0.000000 5 N -0.363040 6 C 0.184816 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.214689 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 S -0.321957 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.173077 2 N -0.692916 3 H 0.177511 4 H 0.232712 5 N -0.774260 6 C 0.329197 7 H 0.004394 8 H 0.002070 9 H -0.074838 10 C 0.277623 11 H 0.073620 12 H -0.040419 13 H -0.035118 14 S -0.652652 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.173077 2 N -0.282693 3 H 0.000000 4 H 0.000000 5 N -0.774260 6 C 0.260822 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.275706 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 S -0.652652 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 779.7530 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.0251 Y= 2.0960 Z= 0.7882 Tot= 5.5015 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.4037 YY= -38.2272 ZZ= -46.1361 XY= 2.6462 XZ= 0.5398 YZ= 2.0851 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8147 YY= 5.3618 ZZ= -2.5471 XY= 2.6462 XZ= 0.5398 YZ= 2.0851 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -24.0255 YYY= 15.1655 ZZZ= 0.5615 XYY= -2.2755 XXY= 5.8146 XXZ= -0.9408 XZZ= -4.9915 YZZ= 1.4456 YYZ= 5.6204 XYZ= -0.3055 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -624.5185 YYYY= -324.6176 ZZZZ= -66.8704 XXXY= 4.7253 XXXZ= 2.7699 YYYX= 15.0395 YYYZ= 13.2944 ZZZX= 0.4742 ZZZY= 2.4396 XXYY= -151.7595 XXZZ= -117.0119 YYZZ= -70.9716 XXYZ= 1.4614 YYXZ= 1.5761 ZZXY= 1.2515 N-N= 3.027561650012D+02 E-N=-2.082632381510D+03 KE= 6.232640436124D+02 Exact polarizability: 86.982 -4.105 66.996 -2.114 1.611 39.109 Approx polarizability: 132.446 -14.662 98.007 -4.192 1.829 56.269 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051703 -0.000102058 -0.000227308 2 7 0.000162178 -0.000084552 0.000820279 3 1 -0.000145797 0.000025586 -0.000429716 4 1 -0.000011690 0.000047483 -0.000515491 5 7 -0.000083493 0.000080251 0.000477521 6 6 0.000085597 -0.000087948 -0.000563560 7 1 -0.000087808 -0.000134303 -0.000007533 8 1 0.000054838 0.000115822 -0.000112069 9 1 -0.000039602 0.000091137 0.000237559 10 6 0.000071667 -0.000058276 -0.000540537 11 1 0.000075005 0.000002841 -0.000155585 12 1 -0.000205034 0.000011773 0.000089584 13 1 0.000098443 0.000041745 0.000184125 14 16 -0.000026006 0.000050500 0.000742731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000820279 RMS 0.000263760 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. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 302.7561650012 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 The nuclear repulsion energy is now 302.7561650012 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) = -626.832784671 A.U. after 10 cycles Convg = 0.3582D-08 -V/T = 2.0057 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 110 NOA= 28 NOB= 28 NVA= 82 NVB= 82 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.26D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 64.30 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.80720 -14.38336 -14.36253 -10.29665 -10.23986 Alpha occ. eigenvalues -- -10.21901 -7.86983 -5.83551 -5.82907 -5.82596 Alpha occ. eigenvalues -- -0.99058 -0.90724 -0.75456 -0.72486 -0.67184 Alpha occ. eigenvalues -- -0.56930 -0.54913 -0.50576 -0.48582 -0.46293 Alpha occ. eigenvalues -- -0.42201 -0.41998 -0.39678 -0.37405 -0.35084 Alpha occ. eigenvalues -- -0.26302 -0.20666 -0.19602 Alpha virt. eigenvalues -- 0.00372 0.06243 0.09386 0.10657 0.12393 Alpha virt. eigenvalues -- 0.12779 0.14371 0.15070 0.16126 0.18416 Alpha virt. eigenvalues -- 0.18899 0.20720 0.27991 0.30822 0.35841 Alpha virt. eigenvalues -- 0.41131 0.43806 0.46774 0.49771 0.50467 Alpha virt. eigenvalues -- 0.52204 0.54548 0.59910 0.62547 0.63996 Alpha virt. eigenvalues -- 0.68494 0.69168 0.71035 0.77239 0.79832 Alpha virt. eigenvalues -- 0.80669 0.83150 0.83806 0.84059 0.86640 Alpha virt. eigenvalues -- 0.87524 0.88577 0.91096 0.93163 0.95827 Alpha virt. eigenvalues -- 0.97194 0.97478 0.98609 1.02865 1.07773 Alpha virt. eigenvalues -- 1.10791 1.21228 1.23936 1.35039 1.36034 Alpha virt. eigenvalues -- 1.39047 1.46215 1.53029 1.54813 1.76396 Alpha virt. eigenvalues -- 1.81678 1.87998 1.92150 1.94807 1.97890 Alpha virt. eigenvalues -- 2.03440 2.05679 2.13298 2.19163 2.22199 Alpha virt. eigenvalues -- 2.24980 2.27974 2.30941 2.33910 2.41406 Alpha virt. eigenvalues -- 2.48821 2.54405 2.57454 2.66013 2.84483 Alpha virt. eigenvalues -- 3.01258 3.78710 3.95155 3.99856 4.21700 Alpha virt. eigenvalues -- 4.24279 4.39751 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.667175 0.323745 -0.014547 -0.023824 0.342709 -0.034231 2 N 0.323745 6.987687 0.280772 0.309670 -0.076622 -0.011408 3 H -0.014547 0.280772 0.418389 -0.021841 -0.004567 0.005706 4 H -0.023824 0.309670 -0.021841 0.356956 0.005476 -0.000029 5 N 0.342709 -0.076622 -0.004567 0.005476 6.825386 0.282758 6 C -0.034231 -0.011408 0.005706 -0.000029 0.282758 5.018923 7 H -0.006458 0.010838 -0.003409 0.000082 -0.037888 0.372074 8 H 0.002997 0.000514 -0.000051 -0.000005 -0.033883 0.377344 9 H -0.001523 -0.000093 0.002550 0.000041 -0.045266 0.373453 10 C -0.045937 0.003943 -0.000155 -0.000118 0.318284 -0.049751 11 H -0.001695 0.000406 -0.000050 -0.000014 -0.030994 0.004454 12 H 0.003529 -0.000017 -0.000013 0.000003 -0.046219 -0.001907 13 H 0.000840 -0.000087 -0.000016 0.000002 -0.046360 -0.001960 14 S 0.464238 -0.103818 0.006166 0.013759 -0.089922 0.004430 7 8 9 10 11 12 1 C -0.006458 0.002997 -0.001523 -0.045937 -0.001695 0.003529 2 N 0.010838 0.000514 -0.000093 0.003943 0.000406 -0.000017 3 H -0.003409 -0.000051 0.002550 -0.000155 -0.000050 -0.000013 4 H 0.000082 -0.000005 0.000041 -0.000118 -0.000014 0.000003 5 N -0.037888 -0.033883 -0.045266 0.318284 -0.030994 -0.046219 6 C 0.372074 0.377344 0.373453 -0.049751 0.004454 -0.001907 7 H 0.541536 -0.020252 -0.041123 0.003677 -0.000197 -0.000219 8 H -0.020252 0.535494 -0.034958 -0.003311 0.000109 -0.002240 9 H -0.041123 -0.034958 0.575222 0.001571 -0.000101 0.002704 10 C 0.003677 -0.003311 0.001571 4.990721 0.372728 0.373612 11 H -0.000197 0.000109 -0.000101 0.372728 0.459488 -0.020426 12 H -0.000219 -0.002240 0.002704 0.373612 -0.020426 0.574355 13 H 0.000548 0.004601 -0.000661 0.375228 -0.025782 -0.043947 14 S 0.000165 -0.000196 -0.000032 -0.023571 0.022594 0.001766 13 14 1 C 0.000840 0.464238 2 N -0.000087 -0.103818 3 H -0.000016 0.006166 4 H 0.000002 0.013759 5 N -0.046360 -0.089922 6 C -0.001960 0.004430 7 H 0.000548 0.000165 8 H 0.004601 -0.000196 9 H -0.000661 -0.000032 10 C 0.375228 -0.023571 11 H -0.025782 0.022594 12 H -0.043947 0.001766 13 H 0.581119 0.001703 14 S 0.001703 16.027359 Mulliken atomic charges: 1 1 C 0.322982 2 N -0.725531 3 H 0.331065 4 H 0.359843 5 N -0.362892 6 C -0.339856 7 H 0.180626 8 H 0.173837 9 H 0.168217 10 C -0.316921 11 H 0.219479 12 H 0.159019 13 H 0.154773 14 S -0.324640 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.322982 2 N -0.034623 3 H 0.000000 4 H 0.000000 5 N -0.362892 6 C 0.182824 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.216350 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 S -0.324640 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.174367 2 N -0.699716 3 H 0.183457 4 H 0.234067 5 N -0.773937 6 C 0.328038 7 H -0.004297 8 H -0.003258 9 H -0.061640 10 C 0.278616 11 H 0.075901 12 H -0.029574 13 H -0.047949 14 S -0.654075 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.174367 2 N -0.282192 3 H 0.000000 4 H 0.000000 5 N -0.773937 6 C 0.258843 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.276994 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 S -0.654075 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 779.7382 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.0445 Y= 2.1116 Z= 1.1639 Tot= 5.5911 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.4019 YY= -38.2066 ZZ= -46.1386 XY= 2.6241 XZ= 0.3390 YZ= 2.0164 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8196 YY= 5.3758 ZZ= -2.5562 XY= 2.6241 XZ= 0.3390 YZ= 2.0164 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -24.1809 YYY= 15.2763 ZZZ= 1.2637 XYY= -2.2785 XXY= 5.8978 XXZ= 0.3108 XZZ= -5.0504 YZZ= 1.4883 YYZ= 6.4604 XYZ= -0.2791 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -624.6942 YYYY= -324.3966 ZZZZ= -66.8843 XXXY= 4.5916 XXXZ= 1.4419 YYYX= 14.9781 YYYZ= 12.8231 ZZZX= 0.0058 ZZZY= 2.2417 XXYY= -151.6281 XXZZ= -116.9230 YYZZ= -71.0026 XXYZ= 1.3448 YYXZ= 0.7509 ZZXY= 1.2182 N-N= 3.027561650012D+02 E-N=-2.082637479213D+03 KE= 6.232628982041D+02 Exact polarizability: 86.887 -4.042 66.913 -1.936 1.620 39.098 Approx polarizability: 132.209 -14.515 97.835 -3.923 1.784 56.241 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044510 0.000109684 0.000243488 2 7 -0.000166172 0.000087039 -0.000801277 3 1 0.000132928 -0.000027362 0.000451409 4 1 0.000003492 -0.000039993 0.000540633 5 7 0.000076868 -0.000082211 -0.000487632 6 6 -0.000084525 0.000075849 0.000545939 7 1 0.000087082 0.000143950 0.000002043 8 1 -0.000053025 -0.000120543 0.000096370 9 1 0.000031094 -0.000101883 -0.000218405 10 6 -0.000056601 0.000064414 0.000535511 11 1 -0.000064861 -0.000004452 0.000140086 12 1 0.000208307 -0.000024741 -0.000091304 13 1 -0.000094898 -0.000039248 -0.000220337 14 16 0.000024822 -0.000040503 -0.000736524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000801277 RMS 0.000263499 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= 4.3290480789D-04 Isotropic polarizability= 64.33 Bohr**3. 1 2 3 1 0.869366D+02 2 -0.407283D+01 0.669576D+02 3 -0.202537D+01 0.161523D+01 0.391027D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 2.9355726453D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 5 D= 1.1820050519D-03 Max difference in off-diagonal hyperpolarizabilities= 2.5919007063D-02 YXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.493638D+02 K= 2 block: 1 2 1 0.110826D+03 2 -0.643086D+02 -0.222810D+02 K= 3 block: 1 2 3 1 0.250346D+02 2 -0.167594D+02 0.220713D+02 3 -0.471283D+02 -0.240139D+01 0.296512D+01 Full mass-weighted force constant matrix: Low frequencies --- -9.2298 0.0026 0.0034 0.0039 7.8145 10.6470 Low frequencies --- 61.7403 92.4261 153.3316 Diagonal vibrational polarizability: 24.0616162 23.8611941 24.6352026 Diagonal vibrational hyperpolarizability: 115.7288340 91.1680307 75.9760349 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 -- 61.5192 92.4049 153.3275 Red. masses -- 1.2443 1.5844 1.5713 Frc consts -- 0.0028 0.0080 0.0218 IR Inten -- 0.7139 4.3533 0.5158 Raman Activ -- 1.2265 1.5091 0.6347 Depolar (P) -- 0.6551 0.4662 0.4586 Depolar (U) -- 0.7916 0.6359 0.6288 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.01 0.00 0.01 0.00 -0.02 0.04 2 7 0.00 0.01 0.03 0.01 0.00 0.10 -0.03 -0.02 0.12 3 1 0.03 0.00 0.09 0.06 -0.05 0.23 -0.09 -0.05 0.05 4 1 0.01 0.00 0.00 0.02 -0.01 0.08 -0.06 0.02 0.13 5 7 0.00 0.01 0.08 0.00 0.00 -0.04 0.00 -0.01 0.03 6 6 0.00 -0.01 -0.05 -0.01 -0.03 -0.11 0.04 0.03 -0.13 7 1 0.07 0.00 -0.03 0.14 0.20 0.19 0.00 -0.29 -0.52 8 1 0.05 -0.01 -0.15 0.14 0.05 -0.55 -0.08 -0.08 0.32 9 1 -0.11 -0.01 -0.09 -0.29 -0.37 -0.07 0.23 0.52 -0.26 10 6 0.03 0.00 0.03 -0.02 0.02 0.13 -0.02 -0.01 0.06 11 1 -0.09 0.05 0.55 0.02 0.02 -0.02 0.01 -0.01 -0.05 12 1 -0.36 0.02 -0.36 0.12 0.11 0.31 0.07 0.00 0.15 13 1 0.57 -0.06 -0.13 -0.24 -0.06 0.24 -0.13 -0.02 0.10 14 16 -0.02 -0.01 -0.05 0.00 0.00 -0.05 0.01 0.01 -0.05 4 5 6 A A A Frequencies -- 219.4065 299.4185 378.1988 Red. masses -- 2.5381 3.6159 2.1690 Frc consts -- 0.0720 0.1910 0.1828 IR Inten -- 7.5745 7.8727 49.2759 Raman Activ -- 0.4387 2.8717 0.8131 Depolar (P) -- 0.6450 0.6863 0.7300 Depolar (U) -- 0.7842 0.8139 0.8439 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.00 0.12 0.00 0.00 0.00 0.02 2 7 0.01 0.01 -0.08 0.10 0.10 0.06 0.17 -0.05 0.05 3 1 0.09 0.06 -0.02 -0.02 0.19 -0.22 -0.14 0.23 -0.70 4 1 0.03 0.00 -0.22 0.09 0.09 0.15 0.14 -0.04 0.19 5 7 -0.01 0.02 0.30 0.02 0.09 -0.03 -0.04 0.03 0.01 6 6 0.00 -0.02 -0.08 -0.09 -0.10 -0.03 -0.14 -0.10 0.00 7 1 0.19 -0.02 -0.05 -0.27 -0.17 -0.15 -0.30 -0.13 -0.07 8 1 0.14 -0.05 -0.32 -0.03 -0.26 0.13 -0.05 -0.23 0.04 9 1 -0.31 -0.02 -0.19 -0.07 -0.02 -0.06 -0.18 -0.11 -0.02 10 6 0.00 0.00 -0.09 0.26 0.06 0.00 -0.11 0.03 0.00 11 1 0.06 -0.09 -0.48 0.39 0.22 -0.18 -0.15 -0.03 0.06 12 1 0.18 -0.25 0.01 0.44 -0.07 0.14 -0.17 0.08 -0.05 13 1 -0.25 0.32 -0.15 0.17 0.01 0.06 -0.08 0.05 -0.02 14 16 -0.01 0.00 -0.02 -0.14 -0.11 0.00 0.06 0.04 -0.02 7 8 9 A A A Frequencies -- 447.1504 458.3313 494.3866 Red. masses -- 2.0471 1.5812 4.1018 Frc consts -- 0.2412 0.1957 0.5907 IR Inten -- 21.1784 40.3343 9.1829 Raman Activ -- 3.0916 2.1022 2.7783 Depolar (P) -- 0.4259 0.6135 0.4984 Depolar (U) -- 0.5974 0.7604 0.6652 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 -0.04 -0.05 -0.04 -0.02 0.03 0.10 0.05 2 7 -0.07 0.08 -0.02 0.14 -0.02 -0.02 0.11 0.15 -0.01 3 1 0.15 -0.20 0.61 0.54 0.00 0.60 0.14 0.26 -0.06 4 1 -0.07 0.11 -0.11 0.30 -0.32 -0.21 0.16 0.02 0.07 5 7 0.06 0.07 0.01 -0.06 -0.02 -0.02 0.16 -0.10 -0.03 6 6 -0.07 -0.13 0.00 -0.07 -0.01 -0.02 0.22 -0.16 0.01 7 1 -0.29 -0.19 -0.12 -0.06 -0.06 -0.08 0.17 -0.18 -0.02 8 1 0.02 -0.35 0.19 -0.11 -0.04 0.11 0.18 -0.15 0.07 9 1 -0.06 -0.06 -0.02 0.01 0.10 -0.03 0.26 -0.13 0.02 10 6 -0.09 0.10 -0.02 0.02 -0.04 0.00 -0.15 -0.10 -0.01 11 1 -0.17 -0.06 0.01 0.06 0.03 -0.01 -0.31 -0.41 0.04 12 1 -0.16 0.20 -0.06 0.05 -0.09 0.01 -0.27 0.16 -0.04 13 1 -0.13 0.18 -0.04 0.04 -0.07 0.01 -0.28 0.01 -0.01 14 16 0.06 -0.06 0.01 -0.02 0.06 0.01 -0.15 0.06 -0.01 10 11 12 A A A Frequencies -- 585.8159 654.6046 698.8740 Red. masses -- 1.3424 4.7068 4.8719 Frc consts -- 0.2714 1.1883 1.4020 IR Inten -- 123.7966 72.6006 5.3851 Raman Activ -- 3.1536 6.3591 14.8151 Depolar (P) -- 0.7456 0.2226 0.1590 Depolar (U) -- 0.8543 0.3641 0.2744 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.14 -0.01 -0.02 0.48 -0.03 0.17 -0.10 2 7 0.02 0.03 -0.05 -0.02 0.10 -0.21 0.02 0.30 0.06 3 1 -0.07 -0.27 0.11 0.10 -0.03 0.15 0.02 0.42 -0.05 4 1 0.01 -0.19 0.92 0.02 -0.22 0.75 0.05 0.29 -0.10 5 7 0.00 0.00 0.07 -0.03 -0.01 -0.12 -0.08 -0.07 0.03 6 6 0.00 0.01 0.00 -0.07 0.03 -0.02 -0.12 0.09 -0.01 7 1 0.02 -0.01 -0.01 -0.10 0.05 0.01 0.07 0.08 0.01 8 1 0.01 0.01 -0.02 -0.08 0.02 0.03 -0.23 0.25 -0.07 9 1 -0.03 0.02 -0.02 0.02 -0.02 0.03 -0.08 0.16 -0.03 10 6 0.00 -0.01 0.01 0.00 -0.03 0.00 -0.06 -0.32 0.02 11 1 0.00 -0.02 0.00 0.03 0.04 0.01 -0.01 -0.24 0.01 12 1 0.01 -0.02 0.01 0.02 -0.02 0.02 -0.03 -0.33 0.03 13 1 -0.01 0.01 0.00 0.03 -0.10 0.02 -0.04 -0.31 0.02 14 16 -0.01 0.01 0.01 0.05 -0.03 -0.06 0.12 -0.09 0.00 13 14 15 A A A Frequencies -- 909.4114 1075.3534 1096.2284 Red. masses -- 2.8006 1.5654 1.5261 Frc consts -- 1.3647 1.0665 1.0805 IR Inten -- 16.7322 117.4408 18.6996 Raman Activ -- 0.9907 9.4188 6.7079 Depolar (P) -- 0.5904 0.5400 0.7094 Depolar (U) -- 0.7424 0.7013 0.8300 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.01 0.03 0.08 -0.02 0.01 -0.05 0.02 -0.01 2 7 0.05 -0.07 -0.02 0.06 0.04 -0.01 -0.03 -0.02 0.00 3 1 -0.17 -0.52 0.07 -0.10 -0.30 0.07 0.05 0.12 -0.01 4 1 -0.17 0.45 -0.09 -0.11 0.43 -0.03 0.06 -0.23 0.01 5 7 0.11 0.04 0.00 -0.11 -0.01 -0.01 0.00 0.10 -0.01 6 6 -0.15 0.13 -0.02 0.07 -0.07 0.01 0.11 0.08 -0.01 7 1 -0.34 0.15 -0.03 0.08 -0.06 0.02 -0.51 0.12 -0.09 8 1 -0.03 -0.03 0.01 0.02 0.00 0.01 0.47 -0.43 0.12 9 1 -0.23 0.04 -0.01 0.04 -0.02 -0.01 -0.17 -0.22 0.02 10 6 0.01 -0.15 0.01 -0.11 0.03 0.00 -0.05 -0.10 0.02 11 1 -0.07 -0.31 0.02 0.16 0.56 -0.06 0.07 0.12 -0.03 12 1 -0.03 -0.06 0.00 0.12 -0.42 0.08 0.02 -0.24 0.03 13 1 -0.05 -0.11 0.01 0.22 -0.22 -0.02 0.08 -0.08 -0.03 14 16 -0.07 0.04 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 16 17 18 A A A Frequencies -- 1135.2691 1171.6597 1238.3300 Red. masses -- 1.2314 1.3765 2.4395 Frc consts -- 0.9351 1.1133 2.2041 IR Inten -- 4.5821 1.8815 16.1496 Raman Activ -- 6.6711 2.8700 2.9612 Depolar (P) -- 0.7099 0.7481 0.3839 Depolar (U) -- 0.8303 0.8559 0.5548 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.02 0.00 -0.12 0.08 0.03 2 7 0.00 0.00 0.00 -0.01 0.01 0.00 0.07 -0.06 -0.02 3 1 0.01 0.00 0.01 0.03 0.08 -0.01 -0.14 -0.50 0.10 4 1 0.00 -0.01 -0.01 0.01 -0.03 -0.01 -0.11 0.35 -0.04 5 7 -0.01 0.01 -0.02 0.02 -0.03 0.10 -0.15 0.17 0.01 6 6 0.01 0.01 0.12 -0.01 0.02 -0.07 0.10 -0.08 -0.02 7 1 0.25 -0.27 -0.17 -0.22 0.19 0.09 0.06 0.03 0.09 8 1 0.27 -0.12 -0.19 -0.10 0.01 0.14 -0.07 0.07 0.06 9 1 -0.52 0.32 -0.20 0.25 -0.22 0.12 0.23 -0.09 0.04 10 6 0.01 -0.01 -0.07 -0.01 0.02 -0.12 0.09 -0.11 -0.03 11 1 -0.02 0.06 0.14 -0.01 0.22 0.23 -0.08 -0.35 0.14 12 1 0.07 0.30 0.09 0.17 0.39 0.19 -0.09 0.39 -0.04 13 1 -0.09 -0.37 0.11 -0.10 -0.60 0.17 -0.27 -0.01 0.06 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 19 20 21 A A A Frequencies -- 1281.6503 1371.9716 1447.7622 Red. masses -- 2.5106 3.8771 1.6858 Frc consts -- 2.4298 4.2998 2.0819 IR Inten -- 20.3433 197.2948 127.7540 Raman Activ -- 0.7290 0.8088 7.5788 Depolar (P) -- 0.3745 0.6016 0.3752 Depolar (U) -- 0.5449 0.7512 0.5456 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.22 0.01 -0.20 0.31 0.03 0.11 0.08 0.00 2 7 -0.06 -0.14 -0.01 0.09 -0.10 -0.02 -0.02 -0.02 0.00 3 1 0.06 0.04 -0.02 -0.18 -0.66 0.10 0.03 0.05 0.00 4 1 0.11 -0.54 0.04 0.00 0.11 -0.09 0.06 -0.20 0.01 5 7 0.08 0.14 0.00 0.09 -0.25 0.01 -0.12 -0.05 0.00 6 6 -0.04 -0.10 0.00 -0.01 0.10 0.01 0.08 -0.01 0.00 7 1 0.27 -0.04 0.13 -0.27 0.00 -0.16 -0.31 0.02 -0.05 8 1 -0.32 0.30 -0.11 0.07 -0.01 0.02 -0.12 0.19 0.05 9 1 0.17 0.19 -0.04 -0.24 -0.10 0.00 -0.24 -0.06 -0.07 10 6 -0.09 -0.07 -0.01 -0.03 0.08 0.00 0.05 0.11 -0.01 11 1 0.06 0.23 -0.03 0.07 0.22 -0.07 -0.28 -0.50 0.12 12 1 0.08 -0.23 0.10 -0.02 0.07 0.01 0.08 -0.43 -0.12 13 1 0.14 -0.23 -0.02 0.08 0.08 -0.04 -0.14 -0.26 0.19 14 16 0.00 -0.01 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 1465.5757 1510.6854 1519.6355 Red. masses -- 1.1842 1.1588 1.0888 Frc consts -- 1.4986 1.5582 1.4815 IR Inten -- 27.7296 38.2284 15.3339 Raman Activ -- 14.4680 27.2315 16.2482 Depolar (P) -- 0.5082 0.6945 0.7325 Depolar (U) -- 0.6739 0.8197 0.8456 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.00 -0.06 -0.04 0.00 0.04 0.03 0.00 2 7 0.01 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.01 0.00 3 1 -0.03 -0.07 0.00 -0.02 -0.03 0.00 0.00 0.02 -0.02 4 1 -0.02 0.07 0.00 -0.02 0.09 -0.01 0.02 -0.06 0.01 5 7 0.02 0.03 0.00 0.04 0.02 -0.01 -0.02 -0.01 -0.01 6 6 -0.08 0.04 -0.01 0.03 -0.04 0.00 0.00 0.03 -0.03 7 1 0.46 -0.08 -0.03 -0.18 0.14 0.16 0.38 0.01 0.04 8 1 0.27 -0.36 0.02 -0.13 0.13 0.04 -0.11 -0.14 0.45 9 1 0.31 -0.14 0.18 -0.17 0.21 -0.16 -0.27 -0.26 0.01 10 6 -0.01 0.06 -0.01 -0.05 0.01 -0.03 0.01 -0.03 -0.03 11 1 -0.22 -0.35 0.02 -0.23 -0.26 0.18 -0.03 0.18 0.45 12 1 0.17 -0.34 0.06 0.45 -0.03 0.44 0.15 -0.08 0.11 13 1 0.13 -0.27 0.07 0.39 0.15 -0.20 -0.24 0.35 -0.09 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1528.7744 1540.7047 1569.8972 Red. masses -- 1.0463 1.0596 1.6561 Frc consts -- 1.4408 1.4819 2.4049 IR Inten -- 4.4558 10.5770 172.1764 Raman Activ -- 27.3688 7.9479 12.0132 Depolar (P) -- 0.7095 0.6740 0.7162 Depolar (U) -- 0.8301 0.8053 0.8346 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.00 0.00 -0.13 -0.09 0.00 2 7 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.03 0.00 3 1 0.00 -0.02 0.02 0.01 0.00 0.00 -0.05 -0.08 0.00 4 1 0.01 -0.01 -0.01 -0.02 0.06 0.02 -0.02 0.13 -0.03 5 7 0.00 0.00 0.00 0.02 -0.02 0.00 0.14 0.08 0.00 6 6 -0.02 0.01 0.04 -0.02 -0.04 -0.02 0.02 -0.01 0.00 7 1 -0.23 -0.21 -0.28 -0.07 0.37 0.44 -0.02 -0.15 -0.15 8 1 0.13 0.14 -0.48 0.17 -0.24 -0.01 -0.34 0.34 0.13 9 1 0.33 -0.01 0.14 0.09 0.51 -0.19 -0.31 -0.20 -0.04 10 6 0.01 -0.02 -0.03 0.02 0.01 -0.01 0.00 0.02 0.00 11 1 -0.06 0.12 0.45 0.00 0.12 0.21 0.00 0.09 0.09 12 1 0.17 -0.18 0.09 -0.07 -0.24 -0.16 -0.11 -0.44 -0.24 13 1 -0.25 0.26 -0.04 -0.33 0.00 0.11 -0.30 -0.27 0.22 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1668.9671 3015.1249 3040.4003 Red. masses -- 1.1664 1.0516 1.0397 Frc consts -- 1.9143 5.6327 5.6625 IR Inten -- 119.5621 56.3887 56.3938 Raman Activ -- 4.0679 131.8995 174.6385 Depolar (P) -- 0.4581 0.1809 0.0655 Depolar (U) -- 0.6284 0.3063 0.1230 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 7 0.00 -0.10 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.46 0.51 0.12 0.00 -0.01 0.00 0.00 0.00 0.00 4 1 -0.33 0.54 0.30 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.03 0.03 0.04 0.00 -0.01 -0.01 7 1 -0.03 -0.03 -0.04 -0.04 -0.20 0.19 0.00 0.01 -0.02 8 1 -0.02 0.04 0.00 0.17 0.15 0.10 0.00 0.00 0.00 9 1 -0.02 -0.04 0.00 0.27 -0.33 -0.81 -0.04 0.05 0.11 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.04 0.01 11 1 -0.01 0.00 0.01 0.03 -0.01 0.01 0.24 -0.11 0.07 12 1 0.01 -0.02 0.00 -0.05 -0.01 0.06 -0.40 -0.12 0.42 13 1 0.00 0.00 0.00 -0.03 -0.03 -0.08 -0.21 -0.26 -0.66 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 3094.2068 3106.9749 3150.0184 Red. masses -- 1.1040 1.0838 1.1044 Frc consts -- 6.2278 6.1643 6.4564 IR Inten -- 38.6838 14.7083 9.3930 Raman Activ -- 97.8137 75.8956 61.0781 Depolar (P) -- 0.7485 0.3651 0.6647 Depolar (U) -- 0.8561 0.5349 0.7986 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.01 0.02 -0.01 0.08 -0.05 -0.08 0.01 7 1 0.01 0.07 -0.06 0.11 0.57 -0.47 0.08 0.44 -0.39 8 1 -0.09 -0.07 -0.04 -0.39 -0.33 -0.18 0.57 0.48 0.29 9 1 0.02 -0.02 -0.05 0.10 -0.12 -0.29 -0.02 -0.01 0.02 10 6 -0.02 0.00 0.09 0.00 0.00 -0.01 0.00 0.00 0.00 11 1 -0.06 0.03 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 12 1 0.53 0.16 -0.52 -0.10 -0.03 0.09 0.03 0.01 -0.03 13 1 -0.20 -0.22 -0.55 0.02 0.02 0.06 0.00 0.00 -0.01 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3190.1737 3551.6630 3674.3011 Red. masses -- 1.0975 1.0493 1.0983 Frc consts -- 6.5806 7.7984 8.7360 IR Inten -- 0.8347 18.1769 36.6283 Raman Activ -- 17.1060 155.8397 56.2751 Depolar (P) -- 0.5546 0.1817 0.7494 Depolar (U) -- 0.7135 0.3075 0.8567 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 0.00 0.00 0.00 -0.01 0.05 0.03 -0.08 -0.01 0.01 3 1 0.00 0.00 0.00 0.63 -0.40 -0.40 0.39 -0.24 -0.25 4 1 0.00 0.00 0.00 -0.49 -0.22 -0.05 0.77 0.35 0.10 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 10 6 -0.08 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.84 -0.40 0.24 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.14 0.04 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 0.06 0.14 0.00 0.00 0.00 0.00 0.00 0.00 14 16 0.00 0.00 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 6 and mass 12.00000 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 16 and mass 31.97207 Molecular mass: 104.04082 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 420.00767 767.579551159.37599 X 0.99944 0.03347 0.00277 Y -0.03349 0.99942 0.00580 Z -0.00257 -0.00589 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20622 0.11284 0.07471 Rotational constants (GHZ): 4.29692 2.35121 1.55665 Zero-point vibrational energy 310420.0 (Joules/Mol) 74.19217 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.51 132.95 220.60 315.68 430.80 (Kelvin) 544.14 643.35 659.44 711.31 842.86 941.83 1005.52 1308.44 1547.19 1577.23 1633.40 1685.75 1781.68 1844.01 1973.96 2083.00 2108.63 2173.54 2186.41 2199.56 2216.73 2258.73 2401.27 4338.09 4374.45 4451.87 4470.24 4532.17 4589.94 5110.04 5286.49 Zero-point correction= 0.118233 (Hartree/Particle) Thermal correction to Energy= 0.125927 Thermal correction to Enthalpy= 0.126871 Thermal correction to Gibbs Free Energy= 0.085885 Sum of electronic and zero-point Energies= -626.713756 Sum of electronic and thermal Energies= -626.706063 Sum of electronic and thermal Enthalpies= -626.705118 Sum of electronic and thermal Free Energies= -626.746104 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 79.020 26.127 86.261 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.836 Rotational 0.889 2.981 27.416 Vibrational 77.243 20.165 19.009 Vibration 1 0.597 1.973 4.408 Vibration 2 0.602 1.955 3.609 Vibration 3 0.619 1.899 2.631 Vibration 4 0.647 1.812 1.964 Vibration 5 0.692 1.675 1.420 Vibration 6 0.748 1.517 1.046 Vibration 7 0.806 1.367 0.804 Vibration 8 0.816 1.342 0.771 Vibration 9 0.850 1.262 0.672 Vibration 10 0.943 1.062 0.475 Q Log10(Q) Ln(Q) Total Bot 0.313061D-39 -39.504371 -90.962175 Total V=0 0.756492D+15 14.878804 34.259713 Vib (Bot) 0.342941D-52 -52.464780 -120.804621 Vib (Bot) 1 0.335612D+01 0.525837 1.210785 Vib (Bot) 2 0.222410D+01 0.347155 0.799353 Vib (Bot) 3 0.132117D+01 0.120960 0.278520 Vib (Bot) 4 0.901764D+00 -0.044907 -0.103402 Vib (Bot) 5 0.635361D+00 -0.196979 -0.453561 Vib (Bot) 6 0.478671D+00 -0.319963 -0.736741 Vib (Bot) 7 0.384397D+00 -0.415220 -0.956080 Vib (Bot) 8 0.371615D+00 -0.429907 -0.989898 Vib (Bot) 9 0.334091D+00 -0.476135 -1.096342 Vib (Bot) 10 0.258603D+00 -0.587367 -1.352462 Vib (V=0) 0.828695D+02 1.918395 4.417267 Vib (V=0) 1 0.389316D+01 0.590302 1.359221 Vib (V=0) 2 0.277961D+01 0.443984 1.022311 Vib (V=0) 3 0.191262D+01 0.281629 0.648475 Vib (V=0) 4 0.153111D+01 0.185005 0.425990 Vib (V=0) 5 0.130851D+01 0.116776 0.268887 Vib (V=0) 6 0.119219D+01 0.076345 0.175792 Vib (V=0) 7 0.113068D+01 0.053341 0.122822 Vib (V=0) 8 0.112297D+01 0.050370 0.115981 Vib (V=0) 9 0.110135D+01 0.041924 0.096533 Vib (V=0) 10 0.106292D+01 0.026499 0.061017 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417120D+08 7.620261 17.546299 Rotational 0.218851D+06 5.340149 12.296147 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003223 -0.000000283 0.000007298 2 7 0.000002185 0.000006035 0.000011044 3 1 -0.000001966 0.000007545 0.000006050 4 1 0.000003131 0.000007854 0.000010085 5 7 -0.000001119 -0.000000296 -0.000005117 6 6 -0.000001107 0.000000649 -0.000006072 7 1 0.000001840 0.000001295 0.000002607 8 1 -0.000001816 -0.000003740 -0.000004546 9 1 -0.000007694 0.000001847 -0.000001162 10 6 -0.000000945 -0.000004310 -0.000004358 11 1 0.000000000 -0.000006869 -0.000007582 12 1 -0.000004691 -0.000006907 -0.000005763 13 1 0.000003645 -0.000005774 -0.000006722 14 16 0.000005315 0.000002952 0.000004240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011044 RMS 0.000005048 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000003( 1) 0.000000( 15) 0.000007( 29) 2 N 0.000002( 2) 0.000006( 16) 0.000011( 30) 3 H -0.000002( 3) 0.000008( 17) 0.000006( 31) 4 H 0.000003( 4) 0.000008( 18) 0.000010( 32) 5 N -0.000001( 5) 0.000000( 19) -0.000005( 33) 6 C -0.000001( 6) 0.000001( 20) -0.000006( 34) 7 H 0.000002( 7) 0.000001( 21) 0.000003( 35) 8 H -0.000002( 8) -0.000004( 22) -0.000005( 36) 9 H -0.000008( 9) 0.000002( 23) -0.000001( 37) 10 C -0.000001( 10) -0.000004( 24) -0.000004( 38) 11 H 0.000000( 11) -0.000007( 25) -0.000008( 39) 12 H -0.000005( 12) -0.000007( 26) -0.000006( 40) 13 H 0.000004( 13) -0.000006( 27) -0.000007( 41) 14 S 0.000005( 14) 0.000003( 28) 0.000004( 42) ------------------------------------------------------------------------ Internal Forces: Max 0.000011044 RMS 0.000005048 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 --- 0.00019 0.00050 0.00262 0.00632 0.01035 Eigenvalues --- 0.01399 0.01653 0.02999 0.03140 0.05735 Eigenvalues --- 0.06340 0.07198 0.07248 0.08028 0.10205 Eigenvalues --- 0.11531 0.11872 0.12759 0.13328 0.15131 Eigenvalues --- 0.19566 0.20009 0.21525 0.25322 0.41626 Eigenvalues --- 0.44374 0.62002 0.67391 0.75012 0.78288 Eigenvalues --- 0.79135 0.86461 0.89098 1.01642 1.10848 Eigenvalues --- 1.17794 Angle between quadratic step and forces= 81.99 degrees. Linear search not attempted -- first point. TrRot= 0.000055 0.000001 0.000414 1.343270 0.000259 -1.343278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.76529 0.00000 0.00000 0.00002 0.00008 0.76537 Y1 -0.59712 0.00000 0.00000 -0.00022 -0.00017 -0.59729 Z1 0.22597 0.00001 0.00000 -0.00006 0.00046 0.22643 X2 3.35962 0.00000 0.00000 0.00001 0.00007 3.35970 Y2 -0.35536 0.00001 0.00000 -0.00004 -0.00001 -0.35537 Z2 0.19721 0.00001 0.00000 0.00021 0.00052 0.19773 X3 4.14614 0.00000 0.00000 -0.00028 -0.00017 4.14597 Y3 1.32289 0.00001 0.00000 0.00017 0.00031 1.32321 Z3 0.67651 0.00001 0.00000 -0.00006 -0.00022 0.67629 X4 4.25749 0.00000 0.00000 0.00001 0.00011 4.25760 Y4 -1.88349 0.00001 0.00000 0.00032 0.00051 -1.88297 Z4 0.91003 0.00001 0.00000 0.00097 0.00161 0.91164 X5 -0.53278 0.00000 0.00000 -0.00002 0.00002 -0.53277 Y5 1.52076 0.00000 0.00000 -0.00069 -0.00080 1.51997 Z5 -0.43807 -0.00001 0.00000 -0.00164 -0.00158 -0.43965 X6 0.75159 0.00000 0.00000 -0.00027 -0.00026 0.75132 Y6 3.77426 0.00000 0.00000 -0.00039 -0.00074 3.77352 Z6 -1.37394 -0.00001 0.00000 -0.00110 -0.00168 -1.37563 X7 2.34057 0.00000 0.00000 0.00186 0.00179 2.34236 Y7 3.25064 0.00000 0.00000 -0.00004 -0.00071 3.24993 Z7 -2.58771 0.00000 0.00000 0.00160 0.00105 -2.58666 X8 -0.57934 0.00000 0.00000 0.00055 0.00049 -0.57884 Y8 4.88022 0.00000 0.00000 -0.00220 -0.00283 4.87739 Z8 -2.50012 0.00000 0.00000 -0.00391 -0.00469 -2.50482 X9 1.44354 -0.00001 0.00000 -0.00358 -0.00348 1.44007 Y9 4.98898 0.00000 0.00000 0.00123 0.00126 4.99024 Z9 0.16642 0.00000 0.00000 -0.00088 -0.00181 0.16462 X10 -3.28415 0.00000 0.00000 0.00014 0.00019 -3.28396 Y10 1.63903 0.00000 0.00000 0.00057 0.00051 1.63954 Z10 -0.35034 0.00000 0.00000 0.00040 0.00059 -0.34975 X11 -3.99693 0.00000 0.00000 -0.00016 -0.00007 -3.99699 Y11 0.00086 -0.00001 0.00000 -0.00424 -0.00404 -0.00318 Z11 0.66964 -0.00001 0.00000 -0.00756 -0.00692 0.66273 X12 -3.87093 0.00000 0.00000 0.00113 0.00124 -3.86969 Y12 3.37612 -0.00001 0.00000 -0.00398 -0.00379 3.37233 Z12 0.61432 -0.00001 0.00000 0.00934 0.00913 0.62345 X13 -4.07986 0.00000 0.00000 -0.00029 -0.00036 -4.08021 Y13 1.63591 -0.00001 0.00000 0.01080 0.01026 1.64617 Z13 -2.26610 -0.00001 0.00000 0.00059 0.00083 -2.26527 X14 -0.55281 0.00001 0.00000 0.00026 0.00035 -0.55246 Y14 -3.41419 0.00000 0.00000 0.00000 0.00024 -3.41395 Z14 0.93706 0.00000 0.00000 0.00139 0.00270 0.93976 Item Value Threshold Converged? 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LAST WORDS OF MARIA MENDELEEVA TO HER SON DMITRI, C. 1850 Job cpu time: 0 days 1 hours 5 minutes 13.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 13:02:24 2010.