Entering Gaussian System, Link 0=g03 Input=a0007.gjf Output=a0007.log Initial command: l1.exe .\gxx.inp a0007.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3232. 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-Amidinourea (Dicyandiamidine) ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.92634 0.71623 -0.26147 N 2.32357 0.68621 -0.26242 H 2.7562 1.59019 -0.40504 N 0.38872 -0.49751 0.14889 H 1.00333 -1.30024 0.16304 H 2.74707 0.18602 0.51165 N 0.17921 1.69416 -0.63311 H 0.72511 2.52961 -0.83757 C -0.964 -0.89644 0.29442 N -1.88197 0.09666 0.19374 O -1.20449 -2.07098 0.53499 H -1.59086 0.98738 -0.20828 H -2.84563 -0.20051 0.16892 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 0.926336 0.716226 -0.261467 2 7 0 2.323574 0.686211 -0.262423 3 1 0 2.756199 1.590190 -0.405038 4 7 0 0.388718 -0.497506 0.148892 5 1 0 1.003327 -1.300236 0.163043 6 1 0 2.747069 0.186015 0.511647 7 7 0 0.179211 1.694155 -0.633109 8 1 0 0.725114 2.529614 -0.837565 9 6 0 -0.964003 -0.896441 0.294419 10 7 0 -1.881972 0.096661 0.193738 11 8 0 -1.204492 -2.070976 0.534985 12 1 0 -1.590863 0.987377 -0.208284 13 1 0 -2.845634 -0.200508 0.168925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.397560 0.000000 3 H 2.032934 1.012266 0.000000 4 N 1.389451 2.305219 3.204727 0.000000 5 H 2.062100 2.422818 3.427804 1.011098 0.000000 6 H 2.047900 1.014262 1.676932 2.482058 2.317565 7 N 1.285558 2.398260 2.589149 2.336407 3.206151 8 H 1.913310 2.506790 2.279233 3.201517 3.968170 9 C 2.546191 3.690938 4.529070 1.417808 2.012633 10 N 2.911644 4.271097 4.909357 2.347569 3.205809 11 O 3.597675 4.548097 5.474929 2.272266 2.367877 12 H 2.532320 3.926379 4.393068 2.500239 3.478631 13 H 3.905560 5.262418 5.909024 3.248021 4.002991 6 7 8 9 10 6 H 0.000000 7 N 3.190430 0.000000 8 H 3.376556 1.018726 0.000000 9 C 3.871815 2.979670 3.984012 0.000000 10 N 4.640805 2.735715 3.712107 1.356118 0.000000 11 O 4.550757 4.177953 5.174234 1.222800 2.296537 12 H 4.469691 1.952736 2.852760 2.048032 1.019676 13 H 5.616510 3.658237 4.606173 2.010127 1.008747 11 12 13 11 O 0.000000 12 H 3.171002 0.000000 13 H 2.515154 1.768560 0.000000 Stoichiometry C2H6N4O Framework group C1[X(C2H6N4O)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.198330 0.051618 -0.028029 2 7 0 2.298431 -0.809914 -0.001304 3 1 0 3.187041 -0.341639 0.124285 4 7 0 -0.001075 -0.648512 0.014630 5 1 0 0.029354 -1.640395 -0.179180 6 1 0 2.206846 -1.611173 0.613777 7 7 0 1.228756 1.332589 -0.132178 8 1 0 2.180360 1.692790 -0.082107 9 6 0 -1.337486 -0.175066 0.008584 10 7 0 -1.485596 1.163900 0.164433 11 8 0 -2.245249 -0.987986 -0.093240 12 1 0 -0.669243 1.760717 0.033603 13 1 0 -2.421045 1.517832 0.033146 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6336471 1.8523185 1.4032282 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 2.264515061607 0.097544237824 -0.052967249468 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 2.264515061607 0.097544237824 -0.052967249468 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 2.264515061607 0.097544237824 -0.052967249468 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.264515061607 0.097544237824 -0.052967249468 0.8000000000D+00 0.1000000000D+01 Atom N2 Shell 5 S 6 bf 16 - 16 4.343405193185 -1.530515635788 -0.002463775585 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 4.343405193185 -1.530515635788 -0.002463775585 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 4.343405193185 -1.530515635788 -0.002463775585 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N2 Shell 8 D 1 bf 25 - 30 4.343405193185 -1.530515635788 -0.002463775585 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 6.022633942715 -0.645603384942 0.234865384489 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 6.022633942715 -0.645603384942 0.234865384489 0.1612777588D+00 0.1000000000D+01 Atom N4 Shell 11 S 6 bf 33 - 33 -0.002031718618 -1.225509791535 0.027646581058 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 N4 Shell 12 SP 3 bf 34 - 37 -0.002031718618 -1.225509791535 0.027646581058 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 N4 Shell 13 SP 1 bf 38 - 41 -0.002031718618 -1.225509791535 0.027646581058 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N4 Shell 14 D 1 bf 42 - 47 -0.002031718618 -1.225509791535 0.027646581058 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 0.055471901858 -3.099896443222 -0.338600336470 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 0.055471901858 -3.099896443222 -0.338600336470 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 4.170335419534 -3.044675687791 1.159870837745 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 4.170335419534 -3.044675687791 1.159870837745 0.1612777588D+00 0.1000000000D+01 Atom N7 Shell 19 S 6 bf 52 - 52 2.322012183559 2.518228442749 -0.249780980696 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N7 Shell 20 SP 3 bf 53 - 56 2.322012183559 2.518228442749 -0.249780980696 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N7 Shell 21 SP 1 bf 57 - 60 2.322012183559 2.518228442749 -0.249780980696 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N7 Shell 22 D 1 bf 61 - 66 2.322012183559 2.518228442749 -0.249780980696 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 4.120284132584 3.198909673778 -0.155159599887 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 4.120284132584 3.198909673778 -0.155159599887 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -2.527481680029 -0.330827594398 0.016220873210 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 C9 Shell 26 SP 3 bf 70 - 73 -2.527481680029 -0.330827594398 0.016220873210 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 C9 Shell 27 SP 1 bf 74 - 77 -2.527481680029 -0.330827594398 0.016220873210 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -2.527481680029 -0.330827594398 0.016220873210 0.8000000000D+00 0.1000000000D+01 Atom N10 Shell 29 S 6 bf 84 - 84 -2.807368853263 2.199452220686 0.310734180672 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 N10 Shell 30 SP 3 bf 85 - 88 -2.807368853263 2.199452220686 0.310734180672 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 N10 Shell 31 SP 1 bf 89 - 92 -2.807368853263 2.199452220686 0.310734180672 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N10 Shell 32 D 1 bf 93 - 98 -2.807368853263 2.199452220686 0.310734180672 0.8000000000D+00 0.1000000000D+01 Atom O11 Shell 33 S 6 bf 99 - 99 -4.242905689612 -1.867022610890 -0.176198291247 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O11 Shell 34 SP 3 bf 100 - 103 -4.242905689612 -1.867022610890 -0.176198291247 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O11 Shell 35 SP 1 bf 104 - 107 -4.242905689612 -1.867022610890 -0.176198291247 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O11 Shell 36 D 1 bf 108 - 113 -4.242905689612 -1.867022610890 -0.176198291247 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 37 S 3 bf 114 - 114 -1.264685608689 3.327273688024 0.063499682522 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 38 S 1 bf 115 - 115 -1.264685608689 3.327273688024 0.063499682522 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 -4.575112194619 2.868286527947 0.062636580979 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 -4.575112194619 2.868286527947 0.062636580979 0.1612777588D+00 0.1000000000D+01 There are 117 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. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 305.6059792696 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 117 RedAO= T NBF= 117 NBsUse= 117 1.00D-06 NBFU= 117 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -374.078041795 A.U. after 14 cycles Convg = 0.9628D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 117 NOA= 27 NOB= 27 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 42 degrees of freedom in the 1st order CPHF. 39 vectors were produced by pass 0. AX will form 39 AO Fock derivatives at one time. 39 vectors were produced by pass 1. 39 vectors were produced by pass 2. 39 vectors were produced by pass 3. 39 vectors were produced by pass 4. 27 vectors were produced by pass 5. 3 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.28D-15 Conv= 1.00D-12. Inverted reduced A of dimension 226 with in-core refinement. Isotropic polarizability for W= 0.000000 49.47 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.09761 -14.36973 -14.36947 -14.33431 -14.30813 Alpha occ. eigenvalues -- -10.30848 -10.30814 -1.03855 -0.98741 -0.90512 Alpha occ. eigenvalues -- -0.87727 -0.86326 -0.65852 -0.59662 -0.55557 Alpha occ. eigenvalues -- -0.53980 -0.51475 -0.48158 -0.46075 -0.43787 Alpha occ. eigenvalues -- -0.40257 -0.38496 -0.29271 -0.27566 -0.26108 Alpha occ. eigenvalues -- -0.25250 -0.24529 Alpha virt. eigenvalues -- 0.02080 0.05005 0.08489 0.09767 0.11554 Alpha virt. eigenvalues -- 0.12527 0.14755 0.19226 0.22644 0.27348 Alpha virt. eigenvalues -- 0.31421 0.35747 0.39233 0.45326 0.52428 Alpha virt. eigenvalues -- 0.52992 0.57493 0.59277 0.60265 0.61056 Alpha virt. eigenvalues -- 0.66363 0.66644 0.68727 0.72038 0.73498 Alpha virt. eigenvalues -- 0.75234 0.79386 0.81597 0.84783 0.85536 Alpha virt. eigenvalues -- 0.86696 0.88081 0.88806 0.90372 0.91879 Alpha virt. eigenvalues -- 0.93911 1.01139 1.04635 1.05609 1.11852 Alpha virt. eigenvalues -- 1.17745 1.22036 1.27079 1.29461 1.33753 Alpha virt. eigenvalues -- 1.36881 1.40273 1.42246 1.44028 1.48348 Alpha virt. eigenvalues -- 1.55957 1.66605 1.70382 1.73119 1.75632 Alpha virt. eigenvalues -- 1.80500 1.82514 1.84832 1.86131 1.92097 Alpha virt. eigenvalues -- 1.93738 2.03498 2.05685 2.09967 2.15497 Alpha virt. eigenvalues -- 2.21746 2.27317 2.30487 2.33674 2.37533 Alpha virt. eigenvalues -- 2.40975 2.48769 2.51388 2.59519 2.62069 Alpha virt. eigenvalues -- 2.65363 2.66596 2.67460 2.80713 2.89873 Alpha virt. eigenvalues -- 2.98580 3.14566 3.19851 3.77141 3.86266 Alpha virt. eigenvalues -- 3.93212 3.97344 4.06470 4.32763 4.49494 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.09761 -14.36973 -14.36947 -14.33431 -14.30813 1 1 C 1S 0.00003 0.00003 0.00002 0.00000 0.00006 2 2S 0.00008 0.00020 0.00021 0.00001 0.00043 3 2PX -0.00014 -0.00028 0.00022 -0.00002 -0.00001 4 2PY -0.00002 -0.00015 -0.00018 0.00002 0.00002 5 2PZ 0.00001 0.00001 -0.00002 0.00000 -0.00001 6 3S 0.00047 -0.00061 -0.00050 0.00023 -0.00102 7 3PX 0.00048 0.00009 0.00004 0.00015 0.00111 8 3PY -0.00089 -0.00010 -0.00004 0.00005 -0.00041 9 3PZ 0.00007 -0.00004 0.00015 -0.00001 0.00004 10 4XX 0.00012 0.00011 0.00006 0.00001 0.00001 11 4YY 0.00008 0.00010 0.00007 0.00002 -0.00052 12 4ZZ 0.00007 -0.00001 -0.00002 0.00001 -0.00001 13 4XY 0.00001 0.00004 -0.00001 -0.00001 -0.00006 14 4XZ -0.00001 0.00000 -0.00001 0.00000 0.00000 15 4YZ -0.00001 -0.00001 0.00001 0.00000 0.00004 16 2 N 1S 0.00002 -0.00996 0.99260 0.00000 0.00006 17 2S 0.00010 -0.00034 0.03481 0.00002 0.00004 18 2PX 0.00000 0.00004 -0.00003 0.00000 0.00000 19 2PY 0.00000 -0.00001 0.00031 0.00000 -0.00003 20 2PZ 0.00000 -0.00001 0.00076 0.00000 0.00000 21 3S -0.00092 0.00008 0.00403 -0.00014 -0.00049 22 3PX 0.00038 0.00006 0.00006 0.00002 0.00009 23 3PY -0.00019 0.00004 -0.00014 -0.00007 -0.00019 24 3PZ 0.00000 0.00002 -0.00024 0.00001 0.00001 25 4XX 0.00001 -0.00002 -0.00833 0.00000 0.00007 26 4YY 0.00004 0.00008 -0.00832 0.00000 -0.00008 27 4ZZ 0.00006 0.00006 -0.00833 0.00001 -0.00001 28 4XY 0.00004 0.00000 0.00004 0.00001 0.00003 29 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 30 4YZ 0.00001 0.00000 -0.00003 0.00000 0.00001 31 3 H 1S 0.00001 0.00000 0.00029 0.00001 -0.00001 32 2S -0.00004 -0.00003 -0.00049 0.00001 0.00001 33 4 N 1S 0.00001 0.99255 0.00994 0.00006 0.00002 34 2S 0.00011 0.03494 0.00035 -0.00001 -0.00009 35 2PX 0.00005 0.00013 -0.00002 0.00003 0.00000 36 2PY 0.00005 -0.00001 0.00000 -0.00001 -0.00002 37 2PZ 0.00001 -0.00019 -0.00001 0.00000 0.00000 38 3S -0.00077 0.00429 0.00024 0.00039 0.00106 39 3PX -0.00043 -0.00010 -0.00008 -0.00015 0.00022 40 3PY -0.00094 -0.00005 0.00008 -0.00009 0.00031 41 3PZ -0.00012 0.00007 -0.00002 -0.00001 -0.00001 42 4XX -0.00012 -0.00855 -0.00020 -0.00004 0.00003 43 4YY 0.00002 -0.00842 -0.00010 -0.00007 -0.00012 44 4ZZ 0.00003 -0.00844 -0.00011 -0.00003 -0.00007 45 4XY -0.00004 0.00000 0.00001 0.00005 -0.00002 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00016 -0.00004 88 2PZ 0.00000 0.00000 0.00000 -0.00035 0.00000 89 3S -0.00165 0.00006 0.00006 0.00438 0.00038 90 3PX -0.00110 -0.00015 0.00000 0.00019 0.00020 91 3PY 0.00044 -0.00001 0.00001 0.00024 0.00052 92 3PZ 0.00006 0.00001 0.00000 0.00009 -0.00002 93 4XX 0.00004 -0.00004 0.00000 -0.00838 0.00000 94 4YY 0.00004 -0.00005 0.00000 -0.00843 -0.00004 95 4ZZ 0.00007 0.00000 0.00000 -0.00845 -0.00001 96 4XY -0.00008 0.00004 0.00000 0.00000 0.00004 97 4XZ 0.00003 0.00001 0.00000 0.00000 0.00000 98 4YZ 0.00000 -0.00001 0.00000 -0.00001 -0.00002 99 11 O 1S 0.99268 -0.00001 0.00000 -0.00001 0.00001 100 2S 0.02539 -0.00001 0.00001 -0.00002 0.00006 101 2PX 0.00088 -0.00003 0.00000 -0.00001 -0.00001 102 2PY 0.00078 -0.00001 0.00000 -0.00002 0.00000 103 2PZ 0.00010 0.00000 0.00000 0.00000 0.00000 104 3S 0.01593 0.00021 -0.00005 0.00023 -0.00042 105 3PX 0.00164 -0.00004 -0.00002 0.00010 -0.00005 106 3PY 0.00137 0.00005 -0.00001 -0.00006 -0.00013 107 3PZ 0.00017 0.00001 0.00001 0.00001 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0.00000 0.00000 0.00000 0.00000 0.00003 100 2S 0.00000 -0.00002 0.00000 -0.00023 -0.00034 101 2PX 0.00000 0.00001 0.00000 0.00148 -0.00014 102 2PY -0.00002 -0.00018 -0.00001 -0.00781 -0.00017 103 2PZ 0.00000 0.00000 -0.00002 -0.00017 0.00003 104 3S -0.00054 -0.00032 -0.00001 0.00052 -0.00323 105 3PX 0.00001 0.00079 0.00000 0.00803 -0.00097 106 3PY -0.00097 -0.00523 -0.00026 -0.03640 -0.00195 107 3PZ -0.00002 -0.00008 -0.00165 -0.00089 0.00007 108 4XX 0.00000 0.00000 0.00000 0.00025 0.00008 109 4YY 0.00000 0.00001 0.00000 -0.00070 0.00002 110 4ZZ 0.00000 0.00000 0.00000 0.00002 0.00002 111 4XY 0.00000 0.00001 0.00000 -0.00012 -0.00001 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00000 114 12 H 1S 0.05685 0.03154 0.00135 0.04569 0.05070 115 2S 0.01091 0.00791 0.00012 -0.04605 0.01214 116 13 H 1S 0.08192 0.01156 0.00148 0.04448 0.06787 117 2S 0.02504 0.00432 0.00031 -0.02587 0.03340 91 92 93 94 95 91 3PY 0.15729 92 3PZ 0.00000 0.44650 93 4XX 0.00000 0.00000 0.00149 94 4YY 0.00000 0.00000 -0.00005 0.00077 95 4ZZ 0.00000 0.00000 -0.00014 -0.00001 0.00110 96 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00041 -0.00003 0.00000 0.00001 0.00000 101 2PX 0.00107 0.00003 0.00000 0.00000 0.00000 102 2PY -0.00838 -0.00044 0.00000 0.00006 0.00000 103 2PZ -0.00015 -0.00229 0.00000 0.00000 0.00000 104 3S 0.00182 0.00000 0.00001 0.00002 0.00001 105 3PX 0.00491 0.00012 -0.00004 -0.00002 -0.00002 106 3PY -0.02471 -0.00154 0.00014 0.00092 0.00010 107 3PZ -0.00042 -0.01406 0.00000 0.00002 0.00000 108 4XX 0.00008 0.00000 0.00000 0.00000 0.00000 109 4YY -0.00041 -0.00002 0.00000 0.00001 0.00000 110 4ZZ -0.00002 0.00000 0.00000 0.00000 0.00000 111 4XY -0.00007 -0.00001 0.00000 0.00001 0.00000 112 4XZ 0.00000 -0.00006 0.00000 0.00000 0.00000 113 4YZ -0.00001 -0.00006 0.00000 0.00000 0.00000 114 12 H 1S 0.03116 0.00177 0.00261 0.00019 -0.00062 115 2S 0.01114 0.00020 0.00090 0.00017 0.00044 116 13 H 1S 0.00884 0.00179 0.00554 -0.00088 -0.00061 117 2S 0.00610 0.00051 0.00242 -0.00093 0.00019 96 97 98 99 100 96 4XY 0.00095 97 4XZ 0.00000 0.00029 98 4YZ 0.00000 0.00000 0.00051 99 11 O 1S 0.00000 0.00000 0.00000 2.07807 100 2S 0.00000 0.00000 0.00000 -0.04195 0.49433 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00003 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00002 0.00000 0.00000 -0.04031 0.44638 105 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 106 3PY 0.00036 0.00000 0.00000 0.00000 0.00000 107 3PZ 0.00001 0.00001 0.00010 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 -0.00037 -0.00590 109 4YY 0.00001 0.00000 0.00000 -0.00038 -0.00587 110 4ZZ 0.00000 0.00000 0.00000 -0.00043 -0.00466 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00309 0.00033 0.00016 0.00000 0.00000 115 2S 0.00025 0.00002 0.00001 0.00000 0.00001 116 13 H 1S 0.00166 0.00047 0.00006 0.00000 0.00000 117 2S 0.00020 0.00005 0.00001 -0.00002 0.00029 101 102 103 104 105 101 2PX 0.66979 102 2PY 0.00000 0.69076 103 2PZ 0.00000 0.00000 0.63107 104 3S 0.00000 0.00000 0.00000 0.74317 105 3PX 0.20712 0.00000 0.00000 0.00000 0.25922 106 3PY 0.00000 0.21626 0.00000 0.00000 0.00000 107 3PZ 0.00000 0.00000 0.21640 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 -0.01306 0.00000 109 4YY 0.00000 0.00000 0.00000 -0.01157 0.00000 110 4ZZ 0.00000 0.00000 0.00000 -0.00578 0.00000 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00002 -0.00001 115 2S -0.00004 0.00032 0.00000 0.00001 -0.00043 116 13 H 1S 0.00000 -0.00001 0.00000 -0.00024 0.00002 117 2S 0.00013 0.00048 0.00000 0.00114 0.00061 106 107 108 109 110 106 3PY 0.27350 107 3PZ 0.00000 0.29744 108 4XX 0.00000 0.00000 0.00237 109 4YY 0.00000 0.00000 -0.00013 0.00196 110 4ZZ 0.00000 0.00000 0.00001 0.00006 0.00039 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00012 0.00000 0.00000 0.00000 0.00000 115 2S 0.00256 0.00003 -0.00001 0.00003 0.00000 116 13 H 1S -0.00070 0.00001 0.00000 0.00000 0.00000 117 2S 0.00243 0.00000 -0.00006 0.00004 0.00002 111 112 113 114 115 111 4XY 0.00138 112 4XZ 0.00000 0.00128 113 4YZ 0.00000 0.00000 0.00092 114 12 H 1S 0.00000 0.00000 0.00000 0.18847 115 2S 0.00001 0.00000 0.00000 0.04214 0.05681 116 13 H 1S 0.00000 0.00000 0.00000 -0.00087 -0.00412 117 2S 0.00001 0.00000 0.00000 -0.00524 -0.00138 116 117 116 13 H 1S 0.20315 117 2S 0.06003 0.05796 Gross orbital populations: 1 1 1 C 1S 1.99155 2 2S 0.73438 3 2PX 0.67424 4 2PY 0.76065 5 2PZ 0.56244 6 3S 0.17660 7 3PX 0.08515 8 3PY -0.01559 9 3PZ 0.31173 10 4XX 0.00357 11 4YY 0.00930 12 4ZZ -0.03010 13 4XY 0.03806 14 4XZ 0.01400 15 4YZ 0.02209 16 2 N 1S 1.99164 17 2S 0.77335 18 2PX 0.77601 19 2PY 0.81628 20 2PZ 0.95992 21 3S 0.86939 22 3PX 0.38865 23 3PY 0.45088 24 3PZ 0.70581 25 4XX 0.01337 26 4YY 0.00616 27 4ZZ -0.01669 28 4XY 0.00891 29 4XZ 0.00307 30 4YZ 0.00862 31 3 H 1S 0.50606 32 2S 0.16491 33 4 N 1S 1.99156 34 2S 0.76316 35 2PX 0.78981 36 2PY 0.80433 37 2PZ 0.98398 38 3S 0.87560 39 3PX 0.32631 40 3PY 0.40660 41 3PZ 0.71143 42 4XX 0.00749 43 4YY 0.01589 44 4ZZ -0.02549 45 4XY 0.00631 46 4XZ 0.00488 47 4YZ 0.00233 48 5 H 1S 0.50181 49 2S 0.15574 50 6 H 1S 0.50387 51 2S 0.16448 52 7 N 1S 1.99208 53 2S 0.79071 54 2PX 0.84698 55 2PY 0.80947 56 2PZ 0.78769 57 3S 1.00342 58 3PX 0.47000 59 3PY 0.37957 60 3PZ 0.60206 61 4XX 0.00862 62 4YY -0.00286 63 4ZZ -0.02125 64 4XY 0.00549 65 4XZ 0.00079 66 4YZ 0.00766 67 8 H 1S 0.51481 68 2S 0.20300 69 9 C 1S 1.99178 70 2S 0.72966 71 2PX 0.69362 72 2PY 0.73125 73 2PZ 0.54081 74 3S 0.15617 75 3PX 0.03510 76 3PY 0.04384 77 3PZ 0.27543 78 4XX 0.01966 79 4YY 0.02149 80 4ZZ -0.03139 81 4XY 0.02964 82 4XZ 0.01858 83 4YZ 0.02355 84 10 N 1S 1.99154 85 2S 0.76464 86 2PX 0.82306 87 2PY 0.79137 88 2PZ 0.97258 89 3S 0.84414 90 3PX 0.42195 91 3PY 0.37534 92 3PZ 0.75703 93 4XX 0.02443 94 4YY 0.00709 95 4ZZ -0.02531 96 4XY 0.00859 97 4XZ 0.00132 98 4YZ 0.00383 99 11 O 1S 1.99242 100 2S 0.89700 101 2PX 0.98239 102 2PY 1.00227 103 2PZ 0.90128 104 3S 1.04407 105 3PX 0.54731 106 3PY 0.56965 107 3PZ 0.59858 108 4XX -0.00683 109 4YY -0.00886 110 4ZZ -0.01158 111 4XY 0.00883 112 4XZ 0.00573 113 4YZ 0.00434 114 12 H 1S 0.47577 115 2S 0.14197 116 13 H 1S 0.50229 117 2S 0.15985 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.260595 0.324813 -0.018707 0.267572 -0.026644 -0.015509 2 N 0.324813 7.036524 0.309808 -0.097340 -0.000247 0.292411 3 H -0.018707 0.309808 0.394772 0.005073 0.000110 -0.024509 4 N 0.267572 -0.097340 0.005073 7.237528 0.289281 0.001860 5 H -0.026644 -0.000247 0.000110 0.289281 0.385375 0.000301 6 H -0.015509 0.292411 -0.024509 0.001860 0.000301 0.409490 7 N 0.590979 -0.096388 -0.002361 -0.079796 0.003191 0.004169 8 H -0.038145 -0.016735 0.006847 0.008301 -0.000206 0.000354 9 C -0.004965 0.001999 -0.000050 0.239247 -0.010131 -0.000177 10 N -0.008094 -0.000316 0.000019 -0.109330 0.006419 0.000011 11 O 0.002559 -0.000080 0.000001 -0.096107 0.010624 -0.000014 12 H 0.003260 0.000912 -0.000027 -0.007862 -0.000335 -0.000042 13 H 0.000346 0.000008 0.000000 0.005753 -0.000191 -0.000001 7 8 9 10 11 12 1 C 0.590979 -0.038145 -0.004965 -0.008094 0.002559 0.003260 2 N -0.096388 -0.016735 0.001999 -0.000316 -0.000080 0.000912 3 H -0.002361 0.006847 -0.000050 0.000019 0.000001 -0.000027 4 N -0.079796 0.008301 0.239247 -0.109330 -0.096107 -0.007862 5 H 0.003191 -0.000206 -0.010131 0.006419 0.010624 -0.000335 6 H 0.004169 0.000354 -0.000177 0.000011 -0.000014 -0.000042 7 N 6.951289 0.284835 -0.000998 -0.037407 0.000033 0.061880 8 H 0.284835 0.473690 0.000010 0.001131 0.000002 -0.002247 9 C -0.000998 0.000010 4.099985 0.328554 0.641857 -0.000698 10 N -0.037407 0.001131 0.328554 7.137747 -0.096396 0.242314 11 O 0.000033 0.000002 0.641857 -0.096396 8.057321 0.002630 12 H 0.061880 -0.002247 -0.000698 0.242314 0.002630 0.329564 13 H 0.001010 -0.000029 -0.015441 0.296964 0.004160 -0.011610 13 1 C 0.000346 2 N 0.000008 3 H 0.000000 4 N 0.005753 5 H -0.000191 6 H -0.000001 7 N 0.001010 8 H -0.000029 9 C -0.015441 10 N 0.296964 11 O 0.004160 12 H -0.011610 13 H 0.381173 Mulliken atomic charges: 1 1 C 0.661940 2 N -0.755369 3 H 0.329025 4 N -0.664181 5 H 0.342453 6 H 0.331655 7 N -0.680436 8 H 0.282192 9 C 0.720808 10 N -0.761616 11 O -0.526591 12 H 0.382260 13 H 0.337860 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.661940 2 N -0.094689 3 H 0.000000 4 N -0.321728 5 H 0.000000 6 H 0.000000 7 N -0.398243 8 H 0.000000 9 C 0.720808 10 N -0.041496 11 O -0.526591 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.170876 2 N -0.667499 3 H 0.192202 4 N -0.873998 5 H 0.204782 6 H 0.200352 7 N -0.741310 8 H 0.142658 9 C 1.381350 10 N -0.747893 11 O -0.837132 12 H 0.347233 13 H 0.228378 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.170876 2 N -0.274945 3 H 0.000000 4 N -0.669216 5 H 0.000000 6 H 0.000000 7 N -0.598652 8 H 0.000000 9 C 1.381350 10 N -0.172281 11 O -0.837132 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 803.3900 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.5430 Y= 0.3142 Z= 0.9328 Tot= 4.6484 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.8305 YY= -37.8859 ZZ= -42.7765 XY= -7.6692 XZ= 3.3245 YZ= -1.8120 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0005 YY= 0.9451 ZZ= -3.9455 XY= -7.6692 XZ= 3.3245 YZ= -1.8120 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 41.4787 YYY= -5.1215 ZZZ= 0.3910 XYY= 3.3433 XXY= 21.2837 XXZ= 7.8670 XZZ= -1.3632 YZZ= -3.0148 YYZ= 2.5180 XYZ= -2.8264 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -585.4100 YYYY= -231.9550 ZZZZ= -41.0098 XXXY= -37.7558 XXXZ= 19.7435 YYYX= -19.8043 YYYZ= -4.1544 ZZZX= 4.5726 ZZZY= -1.6650 XXYY= -139.6733 XXZZ= -124.9955 YYZZ= -52.1511 XXYZ= -13.6182 YYXZ= 8.6350 ZZXY= 0.7522 N-N= 3.056059792696D+02 E-N=-1.485070721192D+03 KE= 3.706553909569D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.09761 29.02651 2 (A)--O -14.36973 21.95468 3 (A)--O -14.36947 21.95676 4 (A)--O -14.33431 21.95466 5 (A)--O -14.30813 21.95919 6 (A)--O -10.30848 15.88683 7 (A)--O -10.30814 15.88437 8 (A)--O -1.03855 2.27679 9 (A)--O -0.98741 2.01579 10 (A)--O -0.90512 2.13179 11 (A)--O -0.87727 1.99267 12 (A)--O -0.86326 2.04334 13 (A)--O -0.65852 1.78233 14 (A)--O -0.59662 1.54908 15 (A)--O -0.55557 1.54698 16 (A)--O -0.53980 1.51168 17 (A)--O -0.51475 1.52543 18 (A)--O -0.48158 1.70920 19 (A)--O -0.46075 1.62624 20 (A)--O -0.43787 1.36859 21 (A)--O -0.40257 2.39405 22 (A)--O -0.38496 1.48546 23 (A)--O -0.29271 1.83263 24 (A)--O -0.27566 1.82679 25 (A)--O -0.26108 1.98611 26 (A)--O -0.25250 2.16243 27 (A)--O -0.24529 1.93734 28 (A)--V 0.02080 1.88965 29 (A)--V 0.05005 1.20585 30 (A)--V 0.08489 1.81835 31 (A)--V 0.09767 1.12097 32 (A)--V 0.11554 1.55194 33 (A)--V 0.12527 1.27648 34 (A)--V 0.14755 1.35502 35 (A)--V 0.19226 1.39187 36 (A)--V 0.22644 2.71565 37 (A)--V 0.27348 2.35722 38 (A)--V 0.31421 2.03986 39 (A)--V 0.35747 2.05579 40 (A)--V 0.39233 2.05557 41 (A)--V 0.45326 2.13411 42 (A)--V 0.52428 1.97185 43 (A)--V 0.52992 2.06228 44 (A)--V 0.57493 2.15405 45 (A)--V 0.59277 1.84407 46 (A)--V 0.60265 2.15840 47 (A)--V 0.61056 2.07413 48 (A)--V 0.66363 2.61727 49 (A)--V 0.66644 2.40077 50 (A)--V 0.68727 3.14810 51 (A)--V 0.72038 2.67649 52 (A)--V 0.73498 2.81718 53 (A)--V 0.75234 2.65175 54 (A)--V 0.79386 2.72287 55 (A)--V 0.81597 2.70171 56 (A)--V 0.84783 2.35376 57 (A)--V 0.85536 2.58651 58 (A)--V 0.86696 3.18177 59 (A)--V 0.88081 2.94180 60 (A)--V 0.88806 2.89406 61 (A)--V 0.90372 2.71408 62 (A)--V 0.91879 3.08234 63 (A)--V 0.93911 2.63801 64 (A)--V 1.01139 2.91476 65 (A)--V 1.04635 3.37466 66 (A)--V 1.05609 2.96108 67 (A)--V 1.11852 2.72223 68 (A)--V 1.17745 2.79136 69 (A)--V 1.22036 2.66586 70 (A)--V 1.27079 2.55306 71 (A)--V 1.29461 2.43257 72 (A)--V 1.33753 2.63383 73 (A)--V 1.36881 2.62217 74 (A)--V 1.40273 2.60317 75 (A)--V 1.42246 2.62453 76 (A)--V 1.44028 2.63623 77 (A)--V 1.48348 2.61547 78 (A)--V 1.55957 2.86280 79 (A)--V 1.66605 2.83928 80 (A)--V 1.70382 2.93468 81 (A)--V 1.73119 2.95416 82 (A)--V 1.75632 3.28360 83 (A)--V 1.80500 3.22057 84 (A)--V 1.82514 2.90348 85 (A)--V 1.84832 3.30501 86 (A)--V 1.86131 3.06365 87 (A)--V 1.92097 3.20957 88 (A)--V 1.93738 3.21393 89 (A)--V 2.03498 3.34532 90 (A)--V 2.05685 3.36661 91 (A)--V 2.09967 3.44632 92 (A)--V 2.15497 3.65510 93 (A)--V 2.21746 3.84608 94 (A)--V 2.27317 3.68425 95 (A)--V 2.30487 3.77989 96 (A)--V 2.33674 3.79443 97 (A)--V 2.37533 3.81856 98 (A)--V 2.40975 3.87910 99 (A)--V 2.48769 3.83895 100 (A)--V 2.51388 4.15763 101 (A)--V 2.59519 4.29119 102 (A)--V 2.62069 4.19908 103 (A)--V 2.65363 4.34144 104 (A)--V 2.66596 3.94594 105 (A)--V 2.67460 4.48046 106 (A)--V 2.80713 4.66801 107 (A)--V 2.89873 4.87177 108 (A)--V 2.98580 5.03093 109 (A)--V 3.14566 4.95894 110 (A)--V 3.19851 5.26528 111 (A)--V 3.77141 9.99910 112 (A)--V 3.86266 10.12695 113 (A)--V 3.93212 10.22971 114 (A)--V 3.97344 10.35576 115 (A)--V 4.06470 10.29838 116 (A)--V 4.32763 10.11705 117 (A)--V 4.49494 10.97030 Total kinetic energy from orbitals= 3.706553909569D+02 Exact polarizability: 66.741 1.686 58.902 0.594 -0.718 22.769 Approx polarizability: 87.215 8.387 98.491 0.589 -0.418 32.931 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000269146 -0.000166421 -0.000095250 2 7 -0.000108217 0.000105088 0.000046499 3 1 0.000041765 -0.000019159 0.000006627 4 7 -0.000180776 -0.000037514 -0.000000997 5 1 -0.000024583 0.000012716 0.000022319 6 1 0.000019743 0.000001130 -0.000009958 7 7 -0.000122298 0.000050381 0.000017169 8 1 0.000026261 0.000023268 -0.000001481 9 6 0.000121179 0.000051824 0.000028112 10 7 -0.000098041 0.000032126 -0.000023413 11 8 -0.000007131 -0.000093923 0.000004226 12 1 0.000032834 0.000063205 0.000007168 13 1 0.000030117 -0.000022721 -0.000001020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269146 RMS 0.000077780 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000269( 1) -0.000166( 14) -0.000095( 27) 2 N -0.000108( 2) 0.000105( 15) 0.000046( 28) 3 H 0.000042( 3) -0.000019( 16) 0.000007( 29) 4 N -0.000181( 4) -0.000038( 17) -0.000001( 30) 5 H -0.000025( 5) 0.000013( 18) 0.000022( 31) 6 H 0.000020( 6) 0.000001( 19) -0.000010( 32) 7 N -0.000122( 7) 0.000050( 20) 0.000017( 33) 8 H 0.000026( 8) 0.000023( 21) -0.000001( 34) 9 C 0.000121( 9) 0.000052( 22) 0.000028( 35) 10 N -0.000098( 10) 0.000032( 23) -0.000023( 36) 11 O -0.000007( 11) -0.000094( 24) 0.000004( 37) 12 H 0.000033( 12) 0.000063( 25) 0.000007( 38) 13 H 0.000030( 13) -0.000023( 26) -0.000001( 39) ------------------------------------------------------------------------ Internal Forces: Max 0.000269146 RMS 0.000077780 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. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 305.6059792696 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 117 RedAO= T NBF= 117 NBsUse= 117 1.00D-06 NBFU= 117 The nuclear repulsion energy is now 305.6059792696 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) = -374.074783410 A.U. after 10 cycles Convg = 0.8193D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 117 NOA= 27 NOB= 27 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.77D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 49.53 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.09413 -14.37498 -14.37004 -14.33091 -14.31133 Alpha occ. eigenvalues -- -10.31118 -10.30551 -1.03620 -0.98954 -0.90532 Alpha occ. eigenvalues -- -0.87599 -0.86671 -0.65982 -0.59619 -0.55876 Alpha occ. eigenvalues -- -0.54189 -0.51503 -0.48312 -0.46079 -0.43806 Alpha occ. eigenvalues -- -0.39871 -0.38527 -0.29517 -0.27864 -0.25919 Alpha occ. eigenvalues -- -0.24970 -0.24430 Alpha virt. eigenvalues -- 0.01882 0.04438 0.08382 0.09392 0.11340 Alpha virt. eigenvalues -- 0.12932 0.14364 0.19356 0.22484 0.27335 Alpha virt. eigenvalues -- 0.31354 0.35859 0.39237 0.45256 0.52394 Alpha virt. eigenvalues -- 0.52941 0.57240 0.59048 0.60237 0.61164 Alpha virt. eigenvalues -- 0.65877 0.66898 0.69016 0.72068 0.73197 Alpha virt. eigenvalues -- 0.74891 0.79392 0.81437 0.84881 0.85394 Alpha virt. eigenvalues -- 0.86180 0.87975 0.88981 0.90146 0.91446 Alpha virt. eigenvalues -- 0.93985 1.01138 1.05042 1.05878 1.11991 Alpha virt. eigenvalues -- 1.17850 1.21957 1.27028 1.29411 1.33545 Alpha virt. eigenvalues -- 1.36656 1.40299 1.42412 1.44068 1.48380 Alpha virt. eigenvalues -- 1.55856 1.66804 1.70270 1.73056 1.75485 Alpha virt. eigenvalues -- 1.80322 1.82761 1.84873 1.86348 1.92217 Alpha virt. eigenvalues -- 1.93563 2.03600 2.05777 2.09749 2.15312 Alpha virt. eigenvalues -- 2.21784 2.27508 2.30624 2.33559 2.37288 Alpha virt. eigenvalues -- 2.40777 2.48554 2.51071 2.59649 2.61934 Alpha virt. eigenvalues -- 2.65398 2.66895 2.67294 2.80710 2.89715 Alpha virt. eigenvalues -- 2.98950 3.14732 3.19826 3.76682 3.86524 Alpha virt. eigenvalues -- 3.92941 3.97264 4.06774 4.32574 4.49773 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.264327 0.320147 -0.018811 0.269040 -0.026845 -0.015188 2 N 0.320147 7.046485 0.308181 -0.097589 -0.000402 0.291716 3 H -0.018811 0.308181 0.402921 0.005170 0.000121 -0.024907 4 N 0.269040 -0.097589 0.005170 7.242031 0.288563 0.002099 5 H -0.026845 -0.000402 0.000121 0.288563 0.385609 0.000301 6 H -0.015188 0.291716 -0.024907 0.002099 0.000301 0.411098 7 N 0.591402 -0.096714 -0.002239 -0.079914 0.003191 0.004174 8 H -0.038527 -0.017400 0.007143 0.008466 -0.000209 0.000372 9 C -0.004628 0.001947 -0.000047 0.233363 -0.009468 -0.000182 10 N -0.008241 -0.000319 0.000020 -0.109788 0.006463 0.000012 11 O 0.002609 -0.000080 0.000001 -0.095448 0.010898 -0.000014 12 H 0.003088 0.000898 -0.000028 -0.007469 -0.000348 -0.000040 13 H 0.000339 0.000007 0.000000 0.005636 -0.000188 -0.000001 7 8 9 10 11 12 1 C 0.591402 -0.038527 -0.004628 -0.008241 0.002609 0.003088 2 N -0.096714 -0.017400 0.001947 -0.000319 -0.000080 0.000898 3 H -0.002239 0.007143 -0.000047 0.000020 0.000001 -0.000028 4 N -0.079914 0.008466 0.233363 -0.109788 -0.095448 -0.007469 5 H 0.003191 -0.000209 -0.009468 0.006463 0.010898 -0.000348 6 H 0.004174 0.000372 -0.000182 0.000012 -0.000014 -0.000040 7 N 6.952034 0.282210 -0.000611 -0.036776 0.000035 0.059628 8 H 0.282210 0.483078 -0.000002 0.001163 0.000002 -0.002200 9 C -0.000611 -0.000002 4.104200 0.328505 0.641447 -0.000994 10 N -0.036776 0.001163 0.328505 7.134625 -0.096081 0.244328 11 O 0.000035 0.000002 0.641447 -0.096081 8.048905 0.002660 12 H 0.059628 -0.002200 -0.000994 0.244328 0.002660 0.331105 13 H 0.000950 -0.000029 -0.015093 0.298355 0.003974 -0.011729 13 1 C 0.000339 2 N 0.000007 3 H 0.000000 4 N 0.005636 5 H -0.000188 6 H -0.000001 7 N 0.000950 8 H -0.000029 9 C -0.015093 10 N 0.298355 11 O 0.003974 12 H -0.011729 13 H 0.373441 Mulliken atomic charges: 1 1 C 0.661290 2 N -0.756876 3 H 0.322476 4 N -0.664160 5 H 0.342315 6 H 0.330562 7 N -0.677370 8 H 0.275934 9 C 0.721565 10 N -0.762266 11 O -0.518907 12 H 0.381101 13 H 0.344337 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.661290 2 N -0.103838 3 H 0.000000 4 N -0.321845 5 H 0.000000 6 H 0.000000 7 N -0.401437 8 H 0.000000 9 C 0.721565 10 N -0.036827 11 O -0.518907 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.169750 2 N -0.665135 3 H 0.184435 4 N -0.873679 5 H 0.204974 6 H 0.197625 7 N -0.736461 8 H 0.135075 9 C 1.377947 10 N -0.747932 11 O -0.825663 12 H 0.343329 13 H 0.235735 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.169750 2 N -0.283075 3 H 0.000000 4 N -0.668706 5 H 0.000000 6 H 0.000000 7 N -0.601386 8 H 0.000000 9 C 1.377947 10 N -0.168868 11 O -0.825663 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 803.4780 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.2222 Y= 0.3055 Z= 0.9300 Tot= 4.3342 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.9420 YY= -37.8883 ZZ= -42.7809 XY= -7.6700 XZ= 3.3239 YZ= -1.8029 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9284 YY= 0.9821 ZZ= -3.9105 XY= -7.6700 XZ= 3.3239 YZ= -1.8029 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 38.6871 YYY= -5.1320 ZZZ= 0.3871 XYY= 2.7668 XXY= 21.2771 XXZ= 7.8348 XZZ= -1.5060 YZZ= -3.0105 YYZ= 2.5142 XYZ= -2.8268 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -587.5576 YYYY= -232.0350 ZZZZ= -41.0208 XXXY= -37.6300 XXXZ= 19.6966 YYYX= -20.0561 YYYZ= -4.1223 ZZZX= 4.5666 ZZZY= -1.6485 XXYY= -139.7490 XXZZ= -125.0695 YYZZ= -52.1596 XXYZ= -13.5538 YYXZ= 8.6350 ZZXY= 0.7692 N-N= 3.056059792696D+02 E-N=-1.485049875704D+03 KE= 3.706582492718D+02 Exact polarizability: 66.840 1.956 58.959 0.605 -0.726 22.780 Approx polarizability: 87.439 8.971 98.707 0.614 -0.433 32.953 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003049071 -0.000668814 -0.000238820 2 7 0.001586188 -0.000736737 -0.000255739 3 1 -0.000286484 0.000129099 0.000247038 4 7 0.003086508 0.000108601 0.000010757 5 1 -0.000259721 -0.000041744 0.000044406 6 1 -0.000283095 0.000094381 0.000097530 7 7 0.000914224 0.000416569 -0.000055872 8 1 0.000220312 -0.000064626 0.000096688 9 6 -0.003864628 0.000292167 -0.000035759 10 7 0.001005599 -0.000092504 -0.000157376 11 8 0.002119513 0.000550164 0.000078685 12 1 -0.000912175 -0.000041663 0.000088407 13 1 -0.000277170 0.000055107 0.000080056 ------------------------------------------------------------------- Cartesian Forces: Max 0.003864628 RMS 0.001082062 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. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 305.6059792696 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 117 RedAO= T NBF= 117 NBsUse= 117 1.00D-06 NBFU= 117 The nuclear repulsion energy is now 305.6059792696 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) = -374.081538533 A.U. after 10 cycles Convg = 0.6251D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 117 NOA= 27 NOB= 27 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.15D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 49.43 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.10112 -14.36948 -14.36400 -14.33772 -14.30494 Alpha occ. eigenvalues -- -10.31146 -10.30509 -1.04111 -0.98526 -0.90542 Alpha occ. eigenvalues -- -0.87809 -0.85970 -0.65737 -0.59717 -0.55326 Alpha occ. eigenvalues -- -0.53748 -0.51409 -0.48018 -0.46028 -0.43801 Alpha occ. eigenvalues -- -0.40640 -0.38444 -0.29030 -0.27288 -0.26378 Alpha occ. eigenvalues -- -0.25575 -0.24471 Alpha virt. eigenvalues -- 0.02236 0.05545 0.08475 0.10219 0.11465 Alpha virt. eigenvalues -- 0.12455 0.15180 0.19111 0.22797 0.27363 Alpha virt. eigenvalues -- 0.31463 0.35666 0.39226 0.45395 0.52467 Alpha virt. eigenvalues -- 0.53014 0.57738 0.59394 0.60308 0.61060 Alpha virt. eigenvalues -- 0.66316 0.66871 0.68498 0.71970 0.73798 Alpha virt. eigenvalues -- 0.75587 0.79387 0.81746 0.84434 0.85799 Alpha virt. eigenvalues -- 0.87269 0.88134 0.88651 0.90658 0.92327 Alpha virt. eigenvalues -- 0.93868 1.01148 1.04236 1.05328 1.11717 Alpha virt. eigenvalues -- 1.17638 1.22115 1.27132 1.29494 1.33974 Alpha virt. eigenvalues -- 1.37085 1.40228 1.42107 1.43984 1.48338 Alpha virt. eigenvalues -- 1.56058 1.66397 1.70465 1.73195 1.75776 Alpha virt. eigenvalues -- 1.80636 1.82281 1.84808 1.85923 1.91987 Alpha virt. eigenvalues -- 1.93911 2.03381 2.05599 2.10183 2.15684 Alpha virt. eigenvalues -- 2.21710 2.27118 2.30351 2.33780 2.37781 Alpha virt. eigenvalues -- 2.41178 2.48986 2.51699 2.59371 2.62206 Alpha virt. eigenvalues -- 2.65337 2.66290 2.67647 2.80710 2.90029 Alpha virt. eigenvalues -- 2.98210 3.14403 3.19878 3.77585 3.86012 Alpha virt. eigenvalues -- 3.93483 3.97424 4.06164 4.32955 4.49216 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.257354 0.329288 -0.018585 0.265945 -0.026435 -0.015825 2 N 0.329288 7.026879 0.311242 -0.097073 -0.000086 0.293069 3 H -0.018585 0.311242 0.386852 0.004976 0.000100 -0.024109 4 N 0.265945 -0.097073 0.004976 7.233126 0.289950 0.001629 5 H -0.026435 -0.000086 0.000100 0.289950 0.385151 0.000302 6 H -0.015825 0.293069 -0.024109 0.001629 0.000302 0.407901 7 N 0.590464 -0.096060 -0.002475 -0.079685 0.003192 0.004163 8 H -0.037751 -0.016095 0.006568 0.008138 -0.000204 0.000336 9 C -0.005305 0.002049 -0.000053 0.245064 -0.010786 -0.000170 10 N -0.007939 -0.000313 0.000018 -0.108861 0.006377 0.000010 11 O 0.002510 -0.000081 0.000001 -0.096761 0.010355 -0.000014 12 H 0.003426 0.000927 -0.000026 -0.008254 -0.000323 -0.000043 13 H 0.000353 0.000008 0.000000 0.005870 -0.000195 -0.000001 7 8 9 10 11 12 1 C 0.590464 -0.037751 -0.005305 -0.007939 0.002510 0.003426 2 N -0.096060 -0.016095 0.002049 -0.000313 -0.000081 0.000927 3 H -0.002475 0.006568 -0.000053 0.000018 0.000001 -0.000026 4 N -0.079685 0.008138 0.245064 -0.108861 -0.096761 -0.008254 5 H 0.003192 -0.000204 -0.010786 0.006377 0.010355 -0.000323 6 H 0.004163 0.000336 -0.000170 0.000010 -0.000014 -0.000043 7 N 6.950684 0.287286 -0.001387 -0.038035 0.000030 0.064171 8 H 0.287286 0.464526 0.000021 0.001100 0.000002 -0.002292 9 C -0.001387 0.000021 4.096076 0.328602 0.642138 -0.000419 10 N -0.038035 0.001100 0.328602 7.141021 -0.096714 0.240192 11 O 0.000030 0.000002 0.642138 -0.096714 8.065829 0.002599 12 H 0.064171 -0.002292 -0.000419 0.240192 0.002599 0.328158 13 H 0.001073 -0.000030 -0.015807 0.295423 0.004348 -0.011470 13 1 C 0.000353 2 N 0.000008 3 H 0.000000 4 N 0.005870 5 H -0.000195 6 H -0.000001 7 N 0.001073 8 H -0.000030 9 C -0.015807 10 N 0.295423 11 O 0.004348 12 H -0.011470 13 H 0.389129 Mulliken atomic charges: 1 1 C 0.662500 2 N -0.753755 3 H 0.335491 4 N -0.664065 5 H 0.342601 6 H 0.332751 7 N -0.683421 8 H 0.288392 9 C 0.719978 10 N -0.760880 11 O -0.534244 12 H 0.383354 13 H 0.331299 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.662500 2 N -0.085513 3 H 0.000000 4 N -0.321464 5 H 0.000000 6 H 0.000000 7 N -0.395029 8 H 0.000000 9 C 0.719978 10 N -0.046228 11 O -0.534244 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.171550 2 N -0.669628 3 H 0.199841 4 N -0.873754 5 H 0.204616 6 H 0.203082 7 N -0.746071 8 H 0.150099 9 C 1.384525 10 N -0.747649 11 O -0.848526 12 H 0.351047 13 H 0.220870 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.171550 2 N -0.266706 3 H 0.000000 4 N -0.669138 5 H 0.000000 6 H 0.000000 7 N -0.595973 8 H 0.000000 9 C 1.384525 10 N -0.175732 11 O -0.848526 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 803.3066 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.8634 Y= 0.3217 Z= 0.9357 Tot= 4.9630 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7237 YY= -37.8845 ZZ= -42.7725 XY= -7.6685 XZ= 3.3247 YZ= -1.8211 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0699 YY= 0.9091 ZZ= -3.9789 XY= -7.6685 XZ= 3.3247 YZ= -1.8211 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 44.2606 YYY= -5.1157 ZZZ= 0.3948 XYY= 3.9200 XXY= 21.2833 XXZ= 7.8984 XZZ= -1.2207 YZZ= -3.0200 YYZ= 2.5218 XYZ= -2.8260 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -583.3397 YYYY= -231.8853 ZZZZ= -40.9996 XXXY= -37.8807 XXXZ= 19.7873 YYYX= -19.5521 YYYZ= -4.1863 ZZZX= 4.5781 ZZZY= -1.6814 XXYY= -139.6101 XXZZ= -124.9252 YYZZ= -52.1438 XXYZ= -13.6817 YYXZ= 8.6345 ZZXY= 0.7350 N-N= 3.056059792696D+02 E-N=-1.485091067904D+03 KE= 3.706526335072D+02 Exact polarizability: 66.681 1.414 58.853 0.584 -0.710 22.757 Approx polarizability: 87.063 7.803 98.297 0.565 -0.404 32.911 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003331862 0.000108532 -0.000014555 2 7 -0.001664332 0.000994200 0.000387140 3 1 0.000361394 -0.000200167 -0.000238289 4 7 -0.003420935 0.000061735 -0.000043515 5 1 0.000225736 0.000074237 0.000004613 6 1 0.000323100 -0.000116779 -0.000111314 7 7 -0.001084166 -0.000181014 0.000102941 8 1 -0.000122936 0.000079963 -0.000081601 9 6 0.004117395 -0.000361534 0.000122249 10 7 -0.001112090 0.000264795 0.000136904 11 8 -0.002279746 -0.000709621 -0.000125064 12 1 0.001053986 0.000105304 -0.000042509 13 1 0.000270732 -0.000119650 -0.000097001 ------------------------------------------------------------------- Cartesian Forces: Max 0.004117395 RMS 0.001174001 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. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 305.6059792696 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 117 RedAO= T NBF= 117 NBsUse= 117 1.00D-06 NBFU= 117 The nuclear repulsion energy is now 305.6059792696 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) = -374.077913299 A.U. after 10 cycles Convg = 0.6806D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 117 NOA= 27 NOB= 27 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.74D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 49.52 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.09720 -14.36906 -14.36833 -14.33619 -14.30947 Alpha occ. eigenvalues -- -10.30876 -10.30850 -1.03824 -0.98713 -0.90524 Alpha occ. eigenvalues -- -0.87792 -0.86397 -0.65839 -0.59712 -0.55536 Alpha occ. eigenvalues -- -0.53996 -0.51570 -0.48217 -0.46126 -0.43781 Alpha occ. eigenvalues -- -0.40169 -0.38497 -0.29389 -0.27537 -0.26171 Alpha occ. eigenvalues -- -0.25240 -0.24567 Alpha virt. eigenvalues -- 0.02046 0.05134 0.08505 0.09910 0.11472 Alpha virt. eigenvalues -- 0.12317 0.14762 0.18915 0.22656 0.27325 Alpha virt. eigenvalues -- 0.31425 0.35693 0.39160 0.45301 0.52330 Alpha virt. eigenvalues -- 0.52964 0.57412 0.59289 0.60280 0.61011 Alpha virt. eigenvalues -- 0.66341 0.66596 0.68763 0.71886 0.73287 Alpha virt. eigenvalues -- 0.75324 0.79319 0.81563 0.84906 0.85608 Alpha virt. eigenvalues -- 0.86735 0.88198 0.88721 0.90379 0.91945 Alpha virt. eigenvalues -- 0.93748 1.00976 1.04752 1.05659 1.11800 Alpha virt. eigenvalues -- 1.17800 1.21932 1.27037 1.29389 1.33697 Alpha virt. eigenvalues -- 1.36861 1.40265 1.42204 1.44029 1.48286 Alpha virt. eigenvalues -- 1.55939 1.66576 1.70270 1.73044 1.75636 Alpha virt. eigenvalues -- 1.80481 1.82573 1.84841 1.86185 1.92157 Alpha virt. eigenvalues -- 1.93763 2.03461 2.05680 2.09990 2.15544 Alpha virt. eigenvalues -- 2.21699 2.27221 2.30417 2.33661 2.37432 Alpha virt. eigenvalues -- 2.40985 2.48757 2.51429 2.59423 2.62061 Alpha virt. eigenvalues -- 2.65295 2.66621 2.67353 2.80679 2.89838 Alpha virt. eigenvalues -- 2.98687 3.14582 3.19844 3.77221 3.86085 Alpha virt. eigenvalues -- 3.93052 3.97405 4.06523 4.32759 4.49505 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.253909 0.329672 -0.019151 0.269526 -0.026374 -0.014969 2 N 0.329672 7.027127 0.309839 -0.096436 -0.000344 0.293859 3 H -0.019151 0.309839 0.396562 0.005093 0.000112 -0.024363 4 N 0.269526 -0.096436 0.005093 7.232842 0.290641 0.001477 5 H -0.026374 -0.000344 0.000112 0.290641 0.378191 0.000352 6 H -0.014969 0.293859 -0.024363 0.001477 0.000352 0.402321 7 N 0.590462 -0.097253 -0.002585 -0.079451 0.003167 0.004175 8 H -0.038990 -0.016765 0.006903 0.008350 -0.000204 0.000346 9 C -0.004721 0.002025 -0.000051 0.239656 -0.010100 -0.000186 10 N -0.008150 -0.000318 0.000019 -0.109960 0.006310 0.000011 11 O 0.002576 -0.000079 0.000001 -0.095887 0.010244 -0.000014 12 H 0.003458 0.000922 -0.000027 -0.007842 -0.000334 -0.000042 13 H 0.000342 0.000008 0.000000 0.005827 -0.000190 -0.000001 7 8 9 10 11 12 1 C 0.590462 -0.038990 -0.004721 -0.008150 0.002576 0.003458 2 N -0.097253 -0.016765 0.002025 -0.000318 -0.000079 0.000922 3 H -0.002585 0.006903 -0.000051 0.000019 0.000001 -0.000027 4 N -0.079451 0.008350 0.239656 -0.109960 -0.095887 -0.007842 5 H 0.003167 -0.000204 -0.010100 0.006310 0.010244 -0.000334 6 H 0.004175 0.000346 -0.000186 0.000011 -0.000014 -0.000042 7 N 6.959104 0.283808 -0.001012 -0.037799 0.000032 0.062859 8 H 0.283808 0.479996 0.000002 0.001159 0.000002 -0.002368 9 C -0.001012 0.000002 4.102388 0.323657 0.642582 -0.000426 10 N -0.037799 0.001159 0.323657 7.148401 -0.096154 0.240823 11 O 0.000032 0.000002 0.642582 -0.096154 8.049905 0.002656 12 H 0.062859 -0.002368 -0.000426 0.240823 0.002656 0.334518 13 H 0.001018 -0.000030 -0.015114 0.295958 0.004358 -0.011844 13 1 C 0.000342 2 N 0.000008 3 H 0.000000 4 N 0.005827 5 H -0.000190 6 H -0.000001 7 N 0.001018 8 H -0.000030 9 C -0.015114 10 N 0.295958 11 O 0.004358 12 H -0.011844 13 H 0.385225 Mulliken atomic charges: 1 1 C 0.662409 2 N -0.752255 3 H 0.327650 4 N -0.663837 5 H 0.348527 6 H 0.337033 7 N -0.686524 8 H 0.277792 9 C 0.721299 10 N -0.763957 11 O -0.520223 12 H 0.377645 13 H 0.334443 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.662409 2 N -0.087573 3 H 0.000000 4 N -0.315310 5 H 0.000000 6 H 0.000000 7 N -0.408732 8 H 0.000000 9 C 0.721299 10 N -0.051870 11 O -0.520223 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.178047 2 N -0.668547 3 H 0.191358 4 N -0.875516 5 H 0.210104 6 H 0.206936 7 N -0.749208 8 H 0.136483 9 C 1.380552 10 N -0.749237 11 O -0.829190 12 H 0.344175 13 H 0.224042 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.178047 2 N -0.270253 3 H 0.000000 4 N -0.665411 5 H 0.000000 6 H 0.000000 7 N -0.612725 8 H 0.000000 9 C 1.380552 10 N -0.181020 11 O -0.829190 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 803.4088 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.5348 Y= 0.0315 Z= 0.9362 Tot= 4.6305 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7849 YY= -37.9592 ZZ= -42.7741 XY= -7.7254 XZ= 3.3594 YZ= -1.8179 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0545 YY= 0.8802 ZZ= -3.9347 XY= -7.7254 XZ= 3.3594 YZ= -1.8179 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 41.4481 YYY= -6.2123 ZZZ= 0.4024 XYY= 3.3616 XXY= 20.2969 XXZ= 7.8893 XZZ= -1.3437 YZZ= -3.1653 YYZ= 2.5391 XYZ= -2.8395 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -585.0473 YYYY= -232.4694 ZZZZ= -41.0017 XXXY= -38.0465 XXXZ= 19.9063 YYYX= -20.1325 YYYZ= -4.1842 ZZZX= 4.6359 ZZZY= -1.6809 XXYY= -139.7016 XXZZ= -124.9344 YYZZ= -52.1814 XXYZ= -13.6736 YYXZ= 8.7722 ZZXY= 0.6905 N-N= 3.056059792696D+02 E-N=-1.485057386970D+03 KE= 3.706535609625D+02 Exact polarizability: 67.017 1.738 58.802 0.586 -0.700 22.740 Approx polarizability: 87.707 8.523 98.144 0.581 -0.385 32.885 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000318748 -0.003146204 0.000059089 2 7 -0.000891435 0.001477721 0.000554058 3 1 0.000083589 -0.000280713 -0.000106187 4 7 0.000161811 0.001021514 -0.000204532 5 1 -0.000003735 -0.000353546 0.000124430 6 1 0.000061188 -0.000432373 -0.000371397 7 7 -0.000206229 0.002319031 -0.000147740 8 1 0.000235935 -0.000489534 0.000046305 9 6 -0.000323794 -0.003054845 -0.000206380 10 7 -0.000283805 0.002062846 0.000381988 11 8 0.000677976 0.001639511 0.000065503 12 1 0.000122945 -0.000349374 -0.000092589 13 1 0.000046806 -0.000414037 -0.000102548 ------------------------------------------------------------------- Cartesian Forces: Max 0.003146204 RMS 0.000989036 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. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 305.6059792696 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 117 RedAO= T NBF= 117 NBsUse= 117 1.00D-06 NBFU= 117 The nuclear repulsion energy is now 305.6059792696 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) = -374.078380637 A.U. after 10 cycles Convg = 0.6655D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 117 NOA= 27 NOB= 27 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 9.02D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 49.43 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.09805 -14.37063 -14.37040 -14.33246 -14.30681 Alpha occ. eigenvalues -- -10.30847 -10.30751 -1.03888 -0.98771 -0.90511 Alpha occ. eigenvalues -- -0.87654 -0.86254 -0.65867 -0.59617 -0.55598 Alpha occ. eigenvalues -- -0.53955 -0.51385 -0.48091 -0.46023 -0.43795 Alpha occ. eigenvalues -- -0.40344 -0.38499 -0.29171 -0.27581 -0.26067 Alpha occ. eigenvalues -- -0.25238 -0.24489 Alpha virt. eigenvalues -- 0.02109 0.04843 0.08462 0.09608 0.11569 Alpha virt. eigenvalues -- 0.12804 0.14785 0.19544 0.22634 0.27371 Alpha virt. eigenvalues -- 0.31416 0.35801 0.39306 0.45350 0.52523 Alpha virt. eigenvalues -- 0.53019 0.57558 0.59279 0.60248 0.61099 Alpha virt. eigenvalues -- 0.66225 0.66852 0.68694 0.72186 0.73709 Alpha virt. eigenvalues -- 0.75144 0.79438 0.81642 0.84646 0.85457 Alpha virt. eigenvalues -- 0.86637 0.87945 0.88898 0.90377 0.91848 Alpha virt. eigenvalues -- 0.94081 1.01293 1.04519 1.05566 1.11902 Alpha virt. eigenvalues -- 1.17691 1.22134 1.27124 1.29532 1.33810 Alpha virt. eigenvalues -- 1.36900 1.40282 1.42288 1.44026 1.48410 Alpha virt. eigenvalues -- 1.55974 1.66633 1.70492 1.73193 1.75628 Alpha virt. eigenvalues -- 1.80517 1.82456 1.84821 1.86079 1.92036 Alpha virt. eigenvalues -- 1.93713 2.03533 2.05690 2.09943 2.15449 Alpha virt. eigenvalues -- 2.21790 2.27411 2.30559 2.33686 2.37632 Alpha virt. eigenvalues -- 2.40966 2.48781 2.51346 2.59612 2.62077 Alpha virt. eigenvalues -- 2.65429 2.66569 2.67571 2.80745 2.89907 Alpha virt. eigenvalues -- 2.98473 3.14549 3.19857 3.77057 3.86447 Alpha virt. eigenvalues -- 3.93370 3.97282 4.06417 4.32768 4.49484 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.267669 0.319887 -0.018257 0.265600 -0.026915 -0.016060 2 N 0.319887 7.046069 0.309762 -0.098266 -0.000147 0.290828 3 H -0.018257 0.309762 0.392982 0.005053 0.000108 -0.024653 4 N 0.265600 -0.098266 0.005053 7.242287 0.287803 0.002260 5 H -0.026915 -0.000147 0.000108 0.287803 0.392750 0.000245 6 H -0.016060 0.290828 -0.024653 0.002260 0.000245 0.416852 7 N 0.591285 -0.095508 -0.002140 -0.080146 0.003217 0.004161 8 H -0.037322 -0.016699 0.006793 0.008251 -0.000209 0.000361 9 C -0.005217 0.001972 -0.000049 0.238828 -0.010166 -0.000167 10 N -0.008043 -0.000314 0.000018 -0.108695 0.006528 0.000012 11 O 0.002543 -0.000081 0.000001 -0.096333 0.011012 -0.000014 12 H 0.003067 0.000903 -0.000026 -0.007875 -0.000338 -0.000042 13 H 0.000349 0.000008 0.000000 0.005680 -0.000193 -0.000001 7 8 9 10 11 12 1 C 0.591285 -0.037322 -0.005217 -0.008043 0.002543 0.003067 2 N -0.095508 -0.016699 0.001972 -0.000314 -0.000081 0.000903 3 H -0.002140 0.006793 -0.000049 0.000018 0.000001 -0.000026 4 N -0.080146 0.008251 0.238828 -0.108695 -0.096333 -0.007875 5 H 0.003217 -0.000209 -0.010166 0.006528 0.011012 -0.000338 6 H 0.004161 0.000361 -0.000167 0.000012 -0.000014 -0.000042 7 N 6.943667 0.285812 -0.000989 -0.037010 0.000033 0.060903 8 H 0.285812 0.467482 0.000017 0.001105 0.000002 -0.002131 9 C -0.000989 0.000017 4.097833 0.333325 0.641055 -0.000959 10 N -0.037010 0.001105 0.333325 7.127287 -0.096638 0.243713 11 O 0.000033 0.000002 0.641055 -0.096638 8.064783 0.002603 12 H 0.060903 -0.002131 -0.000959 0.243713 0.002603 0.324727 13 H 0.001001 -0.000029 -0.015756 0.297908 0.003968 -0.011373 13 1 C 0.000349 2 N 0.000008 3 H 0.000000 4 N 0.005680 5 H -0.000193 6 H -0.000001 7 N 0.001001 8 H -0.000029 9 C -0.015756 10 N 0.297908 11 O 0.003968 12 H -0.011373 13 H 0.377179 Mulliken atomic charges: 1 1 C 0.661416 2 N -0.758413 3 H 0.330408 4 N -0.664447 5 H 0.336305 6 H 0.326218 7 N -0.674284 8 H 0.286568 9 C 0.720273 10 N -0.759195 11 O -0.532935 12 H 0.386829 13 H 0.341258 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.661416 2 N -0.101787 3 H 0.000000 4 N -0.328143 5 H 0.000000 6 H 0.000000 7 N -0.387716 8 H 0.000000 9 C 0.720273 10 N -0.031108 11 O -0.532935 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.163477 2 N -0.666272 3 H 0.193074 4 N -0.872351 5 H 0.199399 6 H 0.193649 7 N -0.733320 8 H 0.148771 9 C 1.382090 10 N -0.746365 11 O -0.845029 12 H 0.350194 13 H 0.232683 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.163477 2 N -0.279549 3 H 0.000000 4 N -0.672952 5 H 0.000000 6 H 0.000000 7 N -0.584549 8 H 0.000000 9 C 1.382090 10 N -0.163488 11 O -0.845029 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 803.3732 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.5510 Y= 0.5974 Z= 0.9293 Tot= 4.6831 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.8762 YY= -37.8147 ZZ= -42.7794 XY= -7.6126 XZ= 3.2890 YZ= -1.8058 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9473 YY= 1.0087 ZZ= -3.9560 XY= -7.6126 XZ= 3.2890 YZ= -1.8058 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 41.5084 YYY= -4.0290 ZZZ= 0.3793 XYY= 3.3229 XXY= 22.2702 XXZ= 7.8437 XZZ= -1.3832 YZZ= -2.8638 YYZ= 2.4965 XYZ= -2.8127 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -585.7789 YYYY= -231.4599 ZZZZ= -41.0191 XXXY= -37.4628 XXXZ= 19.5777 YYYX= -19.4725 YYYZ= -4.1232 ZZZX= 4.5081 ZZZY= -1.6485 XXYY= -139.6529 XXZZ= -125.0583 YYZZ= -52.1229 XXYZ= -13.5604 YYXZ= 8.4959 ZZXY= 0.8147 N-N= 3.056059792696D+02 E-N=-1.485083749593D+03 KE= 3.706572304713D+02 Exact polarizability: 66.475 1.632 59.008 0.602 -0.737 22.797 Approx polarizability: 86.737 8.245 98.854 0.597 -0.452 32.979 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041792 0.002581534 -0.000317151 2 7 0.000821038 -0.001199750 -0.000427068 3 1 -0.000038867 0.000200801 0.000111547 4 7 -0.000490474 -0.000852974 0.000177835 5 1 -0.000030274 0.000369720 -0.000080185 6 1 -0.000024645 0.000391025 0.000366961 7 7 0.000055082 -0.002066798 0.000197682 8 1 -0.000155945 0.000507843 -0.000033002 9 6 0.000570407 0.002980210 0.000294609 10 7 0.000173476 -0.001878413 -0.000410882 11 8 -0.000809298 -0.001802355 -0.000110607 12 1 0.000003765 0.000417621 0.000142141 13 1 -0.000032474 0.000351537 0.000088119 ------------------------------------------------------------------- Cartesian Forces: Max 0.002980210 RMS 0.000911602 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. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 305.6059792696 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 117 RedAO= T NBF= 117 NBsUse= 117 1.00D-06 NBFU= 117 The nuclear repulsion energy is now 305.6059792696 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) = -374.077388915 A.U. after 10 cycles Convg = 0.1849D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 117 NOA= 27 NOB= 27 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.63D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 49.49 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.09760 -14.36977 -14.36967 -14.33446 -14.30805 Alpha occ. eigenvalues -- -10.30853 -10.30809 -1.03853 -0.98749 -0.90526 Alpha occ. eigenvalues -- -0.87734 -0.86330 -0.65859 -0.59659 -0.55584 Alpha occ. eigenvalues -- -0.54005 -0.51490 -0.48166 -0.46071 -0.43789 Alpha occ. eigenvalues -- -0.40248 -0.38493 -0.29269 -0.27552 -0.26118 Alpha occ. eigenvalues -- -0.25253 -0.24522 Alpha virt. eigenvalues -- 0.02070 0.04932 0.08459 0.09730 0.11519 Alpha virt. eigenvalues -- 0.12538 0.14746 0.19224 0.22644 0.27340 Alpha virt. eigenvalues -- 0.31415 0.35748 0.39228 0.45326 0.52411 Alpha virt. eigenvalues -- 0.53013 0.57502 0.59279 0.60257 0.61049 Alpha virt. eigenvalues -- 0.66363 0.66627 0.68742 0.72028 0.73516 Alpha virt. eigenvalues -- 0.75231 0.79345 0.81621 0.84791 0.85474 Alpha virt. eigenvalues -- 0.86658 0.88111 0.88786 0.90389 0.91833 Alpha virt. eigenvalues -- 0.93910 1.01136 1.04660 1.05619 1.11835 Alpha virt. eigenvalues -- 1.17735 1.22048 1.27084 1.29457 1.33756 Alpha virt. eigenvalues -- 1.36846 1.40264 1.42233 1.44020 1.48361 Alpha virt. eigenvalues -- 1.55959 1.66609 1.70385 1.73121 1.75624 Alpha virt. eigenvalues -- 1.80499 1.82520 1.84831 1.86133 1.92100 Alpha virt. eigenvalues -- 1.93733 2.03502 2.05678 2.09954 2.15496 Alpha virt. eigenvalues -- 2.21738 2.27308 2.30477 2.33670 2.37536 Alpha virt. eigenvalues -- 2.40967 2.48769 2.51387 2.59509 2.62071 Alpha virt. eigenvalues -- 2.65356 2.66597 2.67467 2.80710 2.89875 Alpha virt. eigenvalues -- 2.98589 3.14565 3.19850 3.77125 3.86244 Alpha virt. eigenvalues -- 3.93222 3.97344 4.06477 4.32767 4.49493 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.263241 0.324053 -0.018492 0.266661 -0.026691 -0.015311 2 N 0.324053 7.033994 0.309678 -0.097312 -0.000226 0.291373 3 H -0.018492 0.309678 0.395839 0.005091 0.000113 -0.024872 4 N 0.266661 -0.097312 0.005091 7.239555 0.289633 0.001788 5 H -0.026691 -0.000226 0.000113 0.289633 0.383731 0.000307 6 H -0.015311 0.291373 -0.024872 0.001788 0.000307 0.414409 7 N 0.590449 -0.096182 -0.002422 -0.079883 0.003143 0.004257 8 H -0.037990 -0.016802 0.006865 0.008321 -0.000206 0.000356 9 C -0.005153 0.001993 -0.000051 0.239501 -0.010048 -0.000183 10 N -0.007988 -0.000315 0.000019 -0.109523 0.006393 0.000011 11 O 0.002561 -0.000080 0.000001 -0.096028 0.010568 -0.000014 12 H 0.003227 0.000913 -0.000027 -0.007811 -0.000332 -0.000042 13 H 0.000345 0.000008 0.000000 0.005742 -0.000190 -0.000001 7 8 9 10 11 12 1 C 0.590449 -0.037990 -0.005153 -0.007988 0.002561 0.003227 2 N -0.096182 -0.016802 0.001993 -0.000315 -0.000080 0.000913 3 H -0.002422 0.006865 -0.000051 0.000019 0.000001 -0.000027 4 N -0.079883 0.008321 0.239501 -0.109523 -0.096028 -0.007811 5 H 0.003143 -0.000206 -0.010048 0.006393 0.010568 -0.000332 6 H 0.004257 0.000356 -0.000183 0.000011 -0.000014 -0.000042 7 N 6.950294 0.284595 -0.000979 -0.037436 0.000032 0.062052 8 H 0.284595 0.473971 0.000009 0.001132 0.000002 -0.002261 9 C -0.000979 0.000009 4.099122 0.328211 0.642199 -0.000793 10 N -0.037436 0.001132 0.328211 7.140860 -0.096329 0.242254 11 O 0.000032 0.000002 0.642199 -0.096329 8.056217 0.002618 12 H 0.062052 -0.002261 -0.000793 0.242254 0.002618 0.328962 13 H 0.001012 -0.000029 -0.015481 0.297013 0.004184 -0.011489 13 1 C 0.000345 2 N 0.000008 3 H 0.000000 4 N 0.005742 5 H -0.000190 6 H -0.000001 7 N 0.001012 8 H -0.000029 9 C -0.015481 10 N 0.297013 11 O 0.004184 12 H -0.011489 13 H 0.380388 Mulliken atomic charges: 1 1 C 0.661087 2 N -0.751095 3 H 0.328259 4 N -0.665734 5 H 0.343805 6 H 0.327922 7 N -0.678933 8 H 0.282037 9 C 0.721655 10 N -0.764301 11 O -0.525932 12 H 0.382731 13 H 0.338500 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.661087 2 N -0.094914 3 H 0.000000 4 N -0.321930 5 H 0.000000 6 H 0.000000 7 N -0.396895 8 H 0.000000 9 C 0.721655 10 N -0.043070 11 O -0.525932 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.169873 2 N -0.663079 3 H 0.191358 4 N -0.875057 5 H 0.205729 6 H 0.196592 7 N -0.739900 8 H 0.142515 9 C 1.381786 10 N -0.750138 11 O -0.836240 12 H 0.347689 13 H 0.228872 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.169873 2 N -0.275129 3 H 0.000000 4 N -0.669328 5 H 0.000000 6 H 0.000000 7 N -0.597385 8 H 0.000000 9 C 1.381786 10 N -0.173578 11 O -0.836240 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 803.3992 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.5401 Y= 0.3177 Z= 0.8234 Tot= 4.6251 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.8318 YY= -37.8928 ZZ= -42.7808 XY= -7.6334 XZ= 3.3088 YZ= -1.8066 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0033 YY= 0.9424 ZZ= -3.9456 XY= -7.6334 XZ= 3.3088 YZ= -1.8066 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 41.4028 YYY= -5.0886 ZZZ= 0.2570 XYY= 3.3147 XXY= 21.3037 XXZ= 7.5397 XZZ= -1.3663 YZZ= -3.0060 YYZ= 2.3664 XYZ= -2.8019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -585.4670 YYYY= -231.9962 ZZZZ= -41.0229 XXXY= -37.6117 XXXZ= 19.6279 YYYX= -19.6433 YYYZ= -4.1600 ZZZX= 4.5441 ZZZY= -1.6558 XXYY= -139.7476 XXZZ= -125.0165 YYZZ= -52.1699 XXYZ= -13.5060 YYXZ= 8.5827 ZZXY= 0.8129 N-N= 3.056059792696D+02 E-N=-1.485067610758D+03 KE= 3.706558470874D+02 Exact polarizability: 66.753 1.679 58.921 0.606 -0.747 22.782 Approx polarizability: 87.234 8.379 98.526 0.613 -0.471 32.956 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000087576 -0.000107109 -0.000712119 2 7 0.000034968 0.000346243 0.000885551 3 1 0.000068746 -0.000091439 -0.000521787 4 7 -0.000191210 -0.000060679 0.000748611 5 1 -0.000025717 0.000041179 -0.000533336 6 1 -0.000053893 -0.000121659 -0.000425079 7 7 -0.000065883 0.000007611 0.001035260 8 1 0.000061246 0.000011536 -0.000475488 9 6 0.000048396 -0.000368297 -0.000779087 10 7 -0.000114988 0.000291246 0.001197321 11 8 0.000045012 0.000057135 0.000802084 12 1 0.000059340 0.000027202 -0.000576943 13 1 0.000046408 -0.000032970 -0.000644987 ------------------------------------------------------------------- Cartesian Forces: Max 0.001197321 RMS 0.000446941 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. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 305.6059792696 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 117 RedAO= T NBF= 117 NBsUse= 117 1.00D-06 NBFU= 117 The nuclear repulsion energy is now 305.6059792696 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) = -374.078775985 A.U. after 10 cycles Convg = 0.1803D-08 -V/T = 2.0092 S**2 = 0.0000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 117 NOA= 27 NOB= 27 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.21D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 49.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.09764 -14.36978 -14.36918 -14.33417 -14.30821 Alpha occ. eigenvalues -- -10.30845 -10.30819 -1.03857 -0.98733 -0.90499 Alpha occ. eigenvalues -- -0.87719 -0.86322 -0.65846 -0.59665 -0.55531 Alpha occ. eigenvalues -- -0.53956 -0.51460 -0.48151 -0.46081 -0.43786 Alpha occ. eigenvalues -- -0.40266 -0.38500 -0.29273 -0.27582 -0.26097 Alpha occ. eigenvalues -- -0.25247 -0.24535 Alpha virt. eigenvalues -- 0.02088 0.05075 0.08515 0.09803 0.11592 Alpha virt. eigenvalues -- 0.12515 0.14765 0.19229 0.22645 0.27356 Alpha virt. eigenvalues -- 0.31426 0.35746 0.39237 0.45324 0.52410 Alpha virt. eigenvalues -- 0.53004 0.57483 0.59264 0.60282 0.61067 Alpha virt. eigenvalues -- 0.66360 0.66661 0.68712 0.72046 0.73482 Alpha virt. eigenvalues -- 0.75238 0.79427 0.81573 0.84771 0.85598 Alpha virt. eigenvalues -- 0.86734 0.88052 0.88828 0.90355 0.91926 Alpha virt. eigenvalues -- 0.93914 1.01140 1.04611 1.05600 1.11869 Alpha virt. eigenvalues -- 1.17754 1.22024 1.27074 1.29465 1.33751 Alpha virt. eigenvalues -- 1.36916 1.40283 1.42259 1.44035 1.48336 Alpha virt. eigenvalues -- 1.55954 1.66602 1.70379 1.73117 1.75639 Alpha virt. eigenvalues -- 1.80501 1.82508 1.84833 1.86130 1.92094 Alpha virt. eigenvalues -- 1.93743 2.03493 2.05693 2.09980 2.15498 Alpha virt. eigenvalues -- 2.21754 2.27326 2.30497 2.33678 2.37530 Alpha virt. eigenvalues -- 2.40983 2.48768 2.51389 2.59528 2.62067 Alpha virt. eigenvalues -- 2.65371 2.66595 2.67453 2.80715 2.89870 Alpha virt. eigenvalues -- 2.98571 3.14566 3.19851 3.77156 3.86287 Alpha virt. eigenvalues -- 3.93201 3.97343 4.06463 4.32760 4.49496 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.258243 0.325496 -0.018919 0.268387 -0.026598 -0.015696 2 N 0.325496 7.039141 0.309936 -0.097348 -0.000268 0.293399 3 H -0.018919 0.309936 0.393705 0.005054 0.000107 -0.024149 4 N 0.268387 -0.097348 0.005054 7.235609 0.288925 0.001928 5 H -0.026598 -0.000268 0.000107 0.288925 0.387026 0.000295 6 H -0.015696 0.293399 -0.024149 0.001928 0.000295 0.404635 7 N 0.591392 -0.096590 -0.002301 -0.079694 0.003240 0.004082 8 H -0.038300 -0.016668 0.006830 0.008280 -0.000207 0.000351 9 C -0.004762 0.002004 -0.000050 0.238905 -0.010215 -0.000171 10 N -0.008208 -0.000317 0.000018 -0.109122 0.006445 0.000011 11 O 0.002558 -0.000080 0.000001 -0.096168 0.010681 -0.000014 12 H 0.003295 0.000912 -0.000027 -0.007914 -0.000339 -0.000041 13 H 0.000346 0.000008 0.000000 0.005764 -0.000193 -0.000001 7 8 9 10 11 12 1 C 0.591392 -0.038300 -0.004762 -0.008208 0.002558 0.003295 2 N -0.096590 -0.016668 0.002004 -0.000317 -0.000080 0.000912 3 H -0.002301 0.006830 -0.000050 0.000018 0.000001 -0.000027 4 N -0.079694 0.008280 0.238905 -0.109122 -0.096168 -0.007914 5 H 0.003240 -0.000207 -0.010215 0.006445 0.010681 -0.000339 6 H 0.004082 0.000351 -0.000171 0.000011 -0.000014 -0.000041 7 N 6.952379 0.285075 -0.001024 -0.037374 0.000033 0.061706 8 H 0.285075 0.473405 0.000010 0.001131 0.000002 -0.002234 9 C -0.001024 0.000010 4.101136 0.328838 0.641398 -0.000599 10 N -0.037374 0.001131 0.328838 7.134677 -0.096459 0.242371 11 O 0.000033 0.000002 0.641398 -0.096459 8.058507 0.002642 12 H 0.061706 -0.002234 -0.000599 0.242371 0.002642 0.330168 13 H 0.001007 -0.000029 -0.015400 0.296914 0.004136 -0.011730 13 1 C 0.000346 2 N 0.000008 3 H 0.000000 4 N 0.005764 5 H -0.000193 6 H -0.000001 7 N 0.001007 8 H -0.000029 9 C -0.015400 10 N 0.296914 11 O 0.004136 12 H -0.011730 13 H 0.381956 Mulliken atomic charges: 1 1 C 0.662766 2 N -0.759626 3 H 0.329794 4 N -0.662608 5 H 0.341101 6 H 0.335371 7 N -0.681932 8 H 0.282352 9 C 0.719929 10 N -0.758926 11 O -0.527236 12 H 0.381790 13 H 0.337223 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.662766 2 N -0.094460 3 H 0.000000 4 N -0.321507 5 H 0.000000 6 H 0.000000 7 N -0.399579 8 H 0.000000 9 C 0.719929 10 N -0.039912 11 O -0.527236 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.171836 2 N -0.671913 3 H 0.193069 4 N -0.872931 5 H 0.203849 6 H 0.204099 7 N -0.742750 8 H 0.142783 9 C 1.380988 10 N -0.745613 11 O -0.838028 12 H 0.346728 13 H 0.227882 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.171836 2 N -0.274744 3 H 0.000000 4 N -0.669082 5 H 0.000000 6 H 0.000000 7 N -0.599967 8 H 0.000000 9 C 1.380988 10 N -0.171003 11 O -0.838028 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 803.3811 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.5458 Y= 0.3108 Z= 1.0422 Tot= 4.6741 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.8291 YY= -37.8792 ZZ= -42.7727 XY= -7.7047 XZ= 3.3400 YZ= -1.8173 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9979 YY= 0.9478 ZZ= -3.9457 XY= -7.7047 XZ= 3.3400 YZ= -1.8173 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 41.5542 YYY= -5.1537 ZZZ= 0.5248 XYY= 3.3714 XXY= 21.2642 XXZ= 8.1940 XZZ= -1.3602 YZZ= -3.0235 YYZ= 2.6694 XYZ= -2.8507 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -585.3523 YYYY= -231.9151 ZZZZ= -40.9977 XXXY= -37.8982 XXXZ= 19.8585 YYYX= -19.9638 YYYZ= -4.1483 ZZZX= 4.6007 ZZZY= -1.6740 XXYY= -139.5997 XXZZ= -124.9756 YYZZ= -52.1329 XXYZ= -13.7298 YYXZ= 8.6868 ZZXY= 0.6920 N-N= 3.056059792696D+02 E-N=-1.485073697836D+03 KE= 3.706549003274D+02 Exact polarizability: 66.732 1.695 58.884 0.582 -0.690 22.755 Approx polarizability: 87.197 8.394 98.458 0.565 -0.366 32.908 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000187693 -0.000434099 0.000454175 2 7 -0.000104223 -0.000071422 -0.000754344 3 1 -0.000025965 0.000008685 0.000527985 4 7 -0.000139854 0.000220456 -0.000778205 5 1 -0.000007166 -0.000001587 0.000579826 6 1 0.000089914 0.000101158 0.000416865 7 7 -0.000078939 0.000211700 -0.000985795 8 1 0.000007955 -0.000006704 0.000487615 9 6 0.000195031 0.000292456 0.000866065 10 7 0.000003606 -0.000113030 -0.001223120 11 8 -0.000166927 -0.000197501 -0.000848470 12 1 0.000062567 0.000027849 0.000626720 13 1 -0.000023693 -0.000037960 0.000630684 ------------------------------------------------------------------- Cartesian Forces: Max 0.001223120 RMS 0.000445022 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 1.9129834721D-04 Isotropic polarizability= 49.47 Bohr**3. 1 2 3 1 0.667483D+02 2 0.168561D+01 0.589032D+02 3 0.594014D+00 -0.718127D+00 0.227685D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 3.3113976051D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 25 D= 1.7205558094D-03 Max difference in off-diagonal hyperpolarizabilities= 1.1220864051D-02 YXX Final packed hyperpolarizability: K= 1 block: 1 1 0.421115D+02 K= 2 block: 1 2 1 0.143351D+03 2 0.281015D+02 -0.545550D+02 K= 3 block: 1 2 3 1 0.559466D+01 2 -0.421969D+01 0.969344D+01 3 0.609122D+01 -0.151204D+02 0.729127D+01 Full mass-weighted force constant matrix: Low frequencies --- -8.9542 -5.6409 -0.0007 0.0001 0.0008 8.3920 Low frequencies --- 89.2753 109.3074 268.1055 Diagonal vibrational polarizability: 32.5792514 29.1719061 71.0248223 Diagonal vibrational hyperpolarizability: 21.6906346 -31.1192076 68.8792759 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 -- 89.2688 109.3068 268.1044 Red. masses -- 6.4919 5.4893 4.7667 Frc consts -- 0.0305 0.0386 0.2019 IR Inten -- 3.5333 7.0827 14.5475 Raman Activ -- 0.4720 0.3568 0.4734 Depolar (P) -- 0.6901 0.7347 0.4356 Depolar (U) -- 0.8167 0.8471 0.6069 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 -0.01 -0.01 0.06 0.06 0.09 -0.01 2 7 -0.01 0.01 0.28 0.01 0.00 -0.17 -0.13 -0.19 -0.01 3 1 -0.01 0.04 0.16 0.03 0.01 -0.35 0.01 -0.41 -0.17 4 7 0.00 -0.01 -0.10 0.00 -0.02 0.46 0.00 0.20 0.01 5 1 0.01 0.01 -0.19 -0.01 -0.01 0.40 0.01 0.20 0.00 6 1 -0.06 0.21 0.53 0.15 0.01 -0.14 -0.29 -0.04 0.16 7 7 -0.01 -0.02 -0.36 -0.04 -0.02 -0.08 0.25 0.08 -0.02 8 1 -0.03 0.01 -0.22 -0.02 -0.01 -0.43 0.31 -0.07 -0.02 9 6 0.01 0.00 0.01 0.01 0.01 0.04 -0.03 0.03 0.01 10 7 0.02 -0.03 0.40 -0.02 0.01 0.06 -0.26 0.01 0.03 11 8 0.00 0.04 -0.18 0.03 0.03 -0.27 0.13 -0.15 -0.01 12 1 -0.02 -0.02 0.20 0.01 -0.02 0.10 -0.37 0.14 0.01 13 1 0.02 -0.03 0.32 0.03 0.01 -0.38 -0.29 -0.12 -0.07 4 5 6 A A A Frequencies -- 329.9826 409.1942 435.6333 Red. masses -- 1.0534 3.2908 2.1566 Frc consts -- 0.0676 0.3246 0.2411 IR Inten -- 33.8567 8.6955 95.4698 Raman Activ -- 1.5183 2.7163 2.2566 Depolar (P) -- 0.7176 0.4434 0.7312 Depolar (U) -- 0.8356 0.6144 0.8447 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.09 -0.12 0.01 -0.03 -0.02 -0.01 2 7 0.02 0.03 0.00 0.24 0.02 -0.01 -0.08 -0.05 0.00 3 1 -0.04 -0.03 0.67 0.13 0.26 -0.07 -0.04 -0.12 -0.04 4 7 0.00 0.01 0.00 0.00 -0.01 -0.06 0.01 -0.01 -0.06 5 1 -0.05 -0.02 0.18 -0.11 -0.06 0.16 -0.05 -0.03 0.03 6 1 -0.22 -0.36 -0.54 0.47 0.06 0.08 -0.13 -0.03 0.02 7 7 0.01 -0.01 -0.03 0.02 -0.13 0.02 -0.16 -0.01 0.03 8 1 0.02 -0.01 -0.18 -0.01 -0.06 0.05 -0.21 0.10 0.07 9 6 0.00 0.01 0.00 -0.03 0.06 0.00 0.09 0.05 0.01 10 7 -0.02 0.00 0.02 -0.24 0.06 0.05 0.02 0.07 0.08 11 8 0.01 -0.01 0.00 -0.05 0.08 0.02 0.15 -0.01 0.02 12 1 -0.02 0.01 0.02 -0.36 0.16 -0.17 0.00 0.01 -0.39 13 1 -0.02 0.00 -0.04 -0.27 -0.18 -0.41 0.09 -0.04 -0.81 7 8 9 A A A Frequencies -- 448.5004 531.0417 582.1311 Red. masses -- 1.9633 1.3184 2.0556 Frc consts -- 0.2327 0.2191 0.4104 IR Inten -- 92.9627 113.7112 51.0207 Raman Activ -- 3.9048 1.6721 1.1922 Depolar (P) -- 0.6014 0.7262 0.7259 Depolar (U) -- 0.7511 0.8414 0.8412 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.01 -0.03 -0.03 0.02 -0.05 -0.06 0.07 2 7 -0.01 0.05 -0.01 0.00 0.00 -0.01 -0.01 0.11 0.05 3 1 -0.01 0.06 -0.03 -0.05 0.12 -0.07 0.05 0.09 -0.40 4 7 -0.02 0.01 -0.03 -0.04 0.06 -0.07 -0.09 0.01 0.00 5 1 0.10 -0.03 0.18 -0.06 -0.12 0.85 -0.19 0.09 -0.40 6 1 0.02 0.05 -0.01 0.14 0.10 0.15 0.27 -0.27 -0.44 7 7 0.14 0.06 0.01 -0.01 -0.02 0.02 0.06 -0.07 -0.06 8 1 0.19 -0.07 -0.01 0.01 -0.06 -0.15 0.08 -0.16 0.26 9 6 -0.07 -0.09 0.01 -0.03 0.03 -0.03 -0.07 0.05 0.02 10 7 0.06 -0.06 0.08 0.03 0.03 0.01 0.02 0.08 0.00 11 8 -0.13 -0.02 0.01 0.04 -0.06 -0.01 0.07 -0.11 -0.01 12 1 0.14 -0.23 -0.29 0.13 -0.04 0.24 0.14 -0.07 -0.05 13 1 0.21 0.04 -0.80 0.08 0.18 0.13 0.09 0.27 -0.01 10 11 12 A A A Frequencies -- 595.5526 656.8402 673.0832 Red. masses -- 1.5164 1.7945 1.8250 Frc consts -- 0.3169 0.4561 0.4871 IR Inten -- 165.6079 29.2726 30.5168 Raman Activ -- 3.8433 4.0042 5.4942 Depolar (P) -- 0.6986 0.3269 0.1692 Depolar (U) -- 0.8226 0.4927 0.2894 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.11 0.11 0.01 -0.05 0.06 0.02 0.14 2 7 -0.05 0.01 0.05 0.09 -0.08 0.04 0.07 -0.08 -0.04 3 1 0.18 -0.29 -0.55 0.21 -0.28 -0.10 0.06 -0.07 0.08 4 7 0.04 -0.01 -0.05 0.03 0.07 0.00 -0.01 0.07 0.00 5 1 0.08 -0.08 0.36 0.01 0.09 -0.08 0.04 0.10 -0.13 6 1 0.08 -0.35 -0.43 -0.04 -0.15 -0.07 0.05 0.00 0.07 7 7 -0.03 0.03 -0.04 -0.09 0.03 -0.02 -0.06 0.01 -0.01 8 1 -0.05 0.09 0.02 -0.22 0.32 0.19 -0.11 0.19 -0.27 9 6 0.06 -0.03 -0.02 -0.09 0.00 0.05 -0.08 0.01 -0.08 10 7 -0.01 -0.05 0.00 -0.01 0.01 -0.03 0.05 0.03 0.05 11 8 -0.03 0.07 0.00 -0.06 -0.04 -0.01 -0.04 -0.06 0.00 12 1 -0.11 0.06 -0.05 0.24 -0.18 0.55 0.02 -0.10 -0.78 13 1 -0.08 -0.20 0.10 0.15 0.30 -0.28 0.02 0.10 0.35 13 14 15 A A A Frequencies -- 734.9128 760.4335 773.6815 Red. masses -- 2.1378 3.1770 1.6950 Frc consts -- 0.6803 1.0824 0.5978 IR Inten -- 20.1751 116.1781 122.8864 Raman Activ -- 0.9557 1.8355 5.0291 Depolar (P) -- 0.6700 0.6828 0.4303 Depolar (U) -- 0.8024 0.8115 0.6017 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.26 -0.01 0.01 0.03 -0.02 0.01 0.12 2 7 -0.01 -0.02 -0.07 0.01 -0.02 -0.05 0.00 -0.03 -0.09 3 1 -0.10 0.11 0.15 -0.06 0.06 0.21 -0.11 0.11 0.27 4 7 0.00 0.00 -0.10 0.00 0.03 -0.07 0.01 0.00 0.03 5 1 0.06 0.05 -0.37 -0.03 -0.04 0.29 0.05 -0.01 0.10 6 1 0.07 0.10 0.12 -0.02 0.04 0.04 -0.01 0.07 0.07 7 7 -0.01 -0.01 -0.05 0.01 0.00 -0.06 0.01 0.00 -0.11 8 1 0.04 -0.05 -0.58 -0.05 0.07 0.61 -0.07 0.06 0.88 9 6 0.03 -0.01 0.09 -0.01 -0.04 0.38 0.02 0.01 -0.13 10 7 -0.02 -0.01 -0.04 0.02 0.00 -0.08 0.00 -0.02 0.03 11 8 0.01 0.02 0.00 0.00 0.01 -0.13 0.00 0.01 0.04 12 1 0.05 0.02 0.52 -0.03 -0.02 -0.48 0.00 0.01 0.17 13 1 0.03 0.01 -0.27 -0.06 -0.11 0.22 0.01 -0.01 -0.07 16 17 18 A A A Frequencies -- 944.1540 1054.3630 1134.7067 Red. masses -- 4.6006 3.9325 1.5879 Frc consts -- 2.4163 2.5757 1.2046 IR Inten -- 13.4772 0.7635 52.7334 Raman Activ -- 8.7232 4.1596 3.6595 Depolar (P) -- 0.1421 0.1420 0.3368 Depolar (U) -- 0.2488 0.2487 0.5039 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 -0.05 0.11 -0.07 0.02 -0.09 0.00 -0.04 2 7 -0.02 0.00 0.02 -0.19 0.15 -0.03 -0.02 -0.10 0.04 3 1 -0.18 0.32 -0.01 -0.18 0.10 0.00 -0.28 0.40 0.04 4 7 -0.08 0.38 0.03 0.28 0.06 -0.01 0.10 0.03 0.01 5 1 -0.16 0.43 -0.19 0.53 0.07 0.04 0.46 0.06 -0.04 6 1 0.27 -0.10 -0.07 -0.36 0.22 0.03 0.57 -0.31 -0.14 7 7 -0.04 -0.15 0.02 0.00 -0.23 0.02 -0.03 0.06 0.00 8 1 -0.10 -0.01 -0.01 -0.13 0.07 -0.01 0.06 -0.15 0.00 9 6 0.08 0.00 -0.01 -0.05 -0.02 0.01 0.00 -0.04 0.01 10 7 0.07 -0.27 -0.02 -0.08 0.06 0.01 0.01 0.07 0.00 11 8 0.02 0.09 0.02 -0.06 -0.01 -0.01 -0.04 -0.03 -0.01 12 1 0.04 -0.23 -0.01 0.13 -0.22 -0.10 -0.06 0.17 0.03 13 1 0.03 -0.42 -0.10 0.04 0.40 0.09 -0.02 0.01 -0.02 19 20 21 A A A Frequencies -- 1149.4990 1176.9671 1366.7517 Red. masses -- 1.2733 1.8717 1.6516 Frc consts -- 0.9913 1.5276 1.8178 IR Inten -- 64.3470 60.0434 38.9817 Raman Activ -- 4.8890 3.0508 3.0827 Depolar (P) -- 0.6223 0.2989 0.1589 Depolar (U) -- 0.7672 0.4602 0.2742 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 -0.01 0.07 0.00 0.00 -0.17 0.04 -0.02 2 7 -0.07 -0.02 0.01 -0.02 0.03 -0.01 0.07 0.01 0.00 3 1 -0.26 0.34 0.01 0.00 0.00 -0.01 0.22 -0.28 0.00 4 7 -0.04 -0.06 0.00 -0.05 0.04 0.00 -0.07 0.00 0.00 5 1 -0.15 -0.07 0.01 -0.01 0.04 -0.01 0.77 0.04 0.02 6 1 0.24 -0.09 -0.03 -0.11 0.06 0.02 -0.09 0.02 0.00 7 7 0.07 0.01 0.01 0.01 -0.07 0.00 0.06 -0.08 0.01 8 1 -0.23 0.78 -0.09 -0.13 0.29 -0.01 -0.16 0.42 -0.03 9 6 0.00 0.01 0.00 0.04 -0.06 0.00 -0.01 -0.02 0.00 10 7 -0.02 -0.02 0.00 0.11 0.12 0.01 -0.01 0.01 0.00 11 8 0.02 0.02 0.00 -0.09 -0.10 -0.01 0.04 0.03 0.00 12 1 0.06 -0.13 -0.02 -0.25 0.62 0.21 0.03 -0.04 0.01 13 1 0.00 0.06 0.03 -0.13 -0.54 -0.11 -0.02 0.00 0.01 22 23 24 A A A Frequencies -- 1400.1100 1545.1889 1638.0577 Red. masses -- 2.7935 2.4548 1.3249 Frc consts -- 3.2264 3.4533 2.0946 IR Inten -- 237.0913 176.0874 368.5579 Raman Activ -- 1.0035 2.9606 10.8211 Depolar (P) -- 0.7437 0.3401 0.5334 Depolar (U) -- 0.8530 0.5075 0.6957 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.01 0.25 -0.01 -0.01 0.01 -0.03 0.00 2 7 0.01 0.00 0.00 -0.05 0.01 0.00 0.00 0.00 0.00 3 1 0.01 0.00 0.01 -0.15 0.19 0.02 0.00 -0.01 0.01 4 7 -0.11 0.05 0.01 -0.19 -0.04 0.00 -0.03 0.01 0.00 5 1 -0.15 0.05 -0.02 0.82 0.00 0.01 0.05 0.01 -0.01 6 1 0.03 -0.01 0.00 0.04 -0.01 -0.02 0.00 0.01 0.01 7 7 -0.01 -0.03 0.00 -0.06 0.03 -0.01 0.00 0.03 0.00 8 1 -0.01 -0.04 0.02 0.11 -0.35 0.06 0.04 -0.06 0.00 9 6 0.25 -0.25 -0.01 -0.06 -0.01 0.00 0.08 -0.03 -0.01 10 7 -0.08 0.07 0.00 0.01 -0.02 0.00 -0.04 0.11 0.00 11 8 -0.04 0.02 0.00 0.07 0.04 0.01 -0.03 -0.01 0.00 12 1 -0.12 0.05 -0.07 -0.04 0.02 0.01 0.55 -0.60 0.04 13 1 0.21 0.86 0.09 0.02 0.01 0.00 -0.27 -0.46 0.07 25 26 27 A A A Frequencies -- 1678.5595 1744.3196 1836.2298 Red. masses -- 1.2291 4.2241 7.4352 Frc consts -- 2.0403 7.5725 14.7706 IR Inten -- 88.1132 206.5989 473.5781 Raman Activ -- 6.8152 17.7263 5.6804 Depolar (P) -- 0.7479 0.1011 0.2845 Depolar (U) -- 0.8557 0.1836 0.4429 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.08 -0.02 0.03 0.45 -0.03 0.01 0.02 0.00 2 7 -0.08 0.03 -0.02 0.05 -0.10 0.03 0.01 -0.01 0.00 3 1 0.18 -0.51 0.35 -0.23 0.52 -0.24 -0.02 0.06 -0.02 4 7 0.00 -0.01 0.00 0.00 -0.06 0.00 -0.07 -0.05 0.00 5 1 -0.08 -0.01 -0.01 -0.24 -0.08 0.04 0.54 -0.02 0.01 6 1 0.73 0.03 0.12 -0.23 -0.18 -0.14 -0.06 -0.01 -0.01 7 7 -0.01 -0.05 0.01 -0.02 -0.24 0.02 0.00 0.00 0.00 8 1 -0.02 -0.05 0.01 -0.05 -0.28 0.02 0.01 -0.03 0.01 9 6 0.00 0.02 0.00 -0.04 0.03 0.00 0.38 0.50 0.06 10 7 0.00 0.00 0.00 0.00 0.01 0.00 -0.04 -0.14 -0.01 11 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.24 -0.23 -0.03 12 1 0.02 -0.04 0.00 0.14 -0.19 0.02 -0.08 -0.10 -0.10 13 1 -0.01 -0.03 0.00 -0.06 -0.17 0.01 0.16 0.33 -0.01 28 29 30 A A A Frequencies -- 3450.7402 3509.1902 3544.9244 Red. masses -- 1.0599 1.0761 1.0496 Frc consts -- 7.4358 7.8077 7.7710 IR Inten -- 169.9365 3.1114 16.3232 Raman Activ -- 72.7117 141.7240 124.7511 Depolar (P) -- 0.1718 0.3157 0.1361 Depolar (U) -- 0.2933 0.4799 0.2396 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.03 0.04 3 1 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.51 -0.27 -0.05 4 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 6 1 0.00 0.00 0.00 0.00 0.01 0.00 0.09 0.65 -0.47 7 7 0.00 0.00 0.00 -0.06 -0.03 0.00 0.00 0.00 0.00 8 1 -0.05 -0.03 0.00 0.92 0.38 0.05 -0.01 -0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 7 -0.03 -0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.73 0.59 -0.11 0.04 0.03 -0.01 0.00 0.00 0.00 13 1 -0.28 0.12 -0.04 -0.02 0.01 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 3624.1530 3650.1156 3689.4064 Red. masses -- 1.0769 1.0971 1.0920 Frc consts -- 8.3336 8.6121 8.7574 IR Inten -- 41.6665 14.7112 85.6798 Raman Activ -- 55.3400 69.6969 74.3772 Depolar (P) -- 0.1850 0.7199 0.3859 Depolar (U) -- 0.3122 0.8371 0.5569 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 -0.06 -0.06 0.02 0.00 0.00 0.00 3 1 -0.03 -0.02 0.00 0.72 0.37 0.10 0.01 0.00 0.00 4 7 0.00 -0.07 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.04 0.98 0.19 0.00 0.03 0.01 0.00 -0.01 0.00 6 1 0.00 0.01 0.00 0.05 0.45 -0.35 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 7 0.00 0.00 0.00 0.00 0.00 0.00 0.08 -0.01 0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.21 -0.18 0.04 13 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.89 0.34 -0.12 ------------------- - 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 7 and mass 14.00307 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Molecular mass: 102.05416 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 320.35042 974.314751286.13520 X 0.99950 -0.03124 0.00566 Y 0.03129 0.99947 -0.00898 Z -0.00538 0.00915 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27037 0.08890 0.06734 Rotational constants (GHZ): 5.63365 1.85232 1.40323 Zero-point vibrational energy 272360.4 (Joules/Mol) 65.09570 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 128.44 157.27 385.74 474.77 588.74 (Kelvin) 626.78 645.29 764.05 837.56 856.87 945.05 968.42 1057.37 1094.09 1113.15 1358.43 1516.99 1632.59 1653.87 1693.39 1966.45 2014.44 2223.18 2356.80 2415.07 2509.68 2641.92 4964.84 5048.94 5100.35 5214.34 5251.70 5308.23 Zero-point correction= 0.103737 (Hartree/Particle) Thermal correction to Energy= 0.110959 Thermal correction to Enthalpy= 0.111903 Thermal correction to Gibbs Free Energy= 0.072451 Sum of electronic and zero-point Energies= -373.974305 Sum of electronic and thermal Energies= -373.967083 Sum of electronic and thermal Enthalpies= -373.966138 Sum of electronic and thermal Free Energies= -374.005591 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 69.628 26.583 83.035 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.779 Rotational 0.889 2.981 27.487 Vibrational 67.851 20.621 15.770 Vibration 1 0.602 1.957 3.676 Vibration 2 0.606 1.942 3.281 Vibration 3 0.673 1.732 1.608 Vibration 4 0.713 1.616 1.260 Vibration 5 0.774 1.450 0.929 Vibration 6 0.796 1.393 0.840 Vibration 7 0.808 1.364 0.800 Vibration 8 0.886 1.181 0.585 Vibration 9 0.939 1.070 0.481 Vibration 10 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.473220D-33 -33.324937 -76.733503 Total V=0 0.245746D+15 14.390486 33.135319 Vib (Bot) 0.514884D-46 -46.288290 -106.582727 Vib (Bot) 1 0.230351D+01 0.362389 0.834432 Vib (Bot) 2 0.187401D+01 0.272772 0.628080 Vib (Bot) 3 0.721539D+00 -0.141740 -0.326369 Vib (Bot) 4 0.566237D+00 -0.247002 -0.568743 Vib (Bot) 5 0.432628D+00 -0.363886 -0.837877 Vib (Bot) 6 0.398203D+00 -0.399896 -0.920794 Vib (Bot) 7 0.382822D+00 -0.417003 -0.960185 Vib (Bot) 8 0.300869D+00 -0.521623 -1.201082 Vib (Bot) 9 0.261207D+00 -0.583015 -1.342442 Vib (Bot) 10 0.251871D+00 -0.598822 -1.378839 Vib (V=0) 0.267383D+02 1.427133 3.286095 Vib (V=0) 1 0.285715D+01 0.455932 1.049823 Vib (V=0) 2 0.243956D+01 0.387312 0.891819 Vib (V=0) 3 0.137785D+01 0.139202 0.320523 Vib (V=0) 4 0.125540D+01 0.098781 0.227452 Vib (V=0) 5 0.116119D+01 0.064902 0.149442 Vib (V=0) 6 0.113919D+01 0.056597 0.130319 Vib (V=0) 7 0.112972D+01 0.052972 0.121974 Vib (V=0) 8 0.108354D+01 0.034846 0.080236 Vib (V=0) 9 0.106412D+01 0.026990 0.062146 Vib (V=0) 10 0.105986D+01 0.025247 0.058133 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.405230D+08 7.607701 17.517379 Rotational 0.226805D+06 5.355652 12.331844 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000269146 -0.000166421 -0.000095250 2 7 -0.000108217 0.000105088 0.000046499 3 1 0.000041765 -0.000019159 0.000006627 4 7 -0.000180776 -0.000037514 -0.000000997 5 1 -0.000024583 0.000012716 0.000022319 6 1 0.000019743 0.000001130 -0.000009958 7 7 -0.000122298 0.000050381 0.000017169 8 1 0.000026261 0.000023268 -0.000001481 9 6 0.000121179 0.000051824 0.000028112 10 7 -0.000098041 0.000032126 -0.000023413 11 8 -0.000007131 -0.000093923 0.000004226 12 1 0.000032834 0.000063205 0.000007168 13 1 0.000030117 -0.000022721 -0.000001020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269146 RMS 0.000077780 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000269( 1) -0.000166( 14) -0.000095( 27) 2 N -0.000108( 2) 0.000105( 15) 0.000046( 28) 3 H 0.000042( 3) -0.000019( 16) 0.000007( 29) 4 N -0.000181( 4) -0.000038( 17) -0.000001( 30) 5 H -0.000025( 5) 0.000013( 18) 0.000022( 31) 6 H 0.000020( 6) 0.000001( 19) -0.000010( 32) 7 N -0.000122( 7) 0.000050( 20) 0.000017( 33) 8 H 0.000026( 8) 0.000023( 21) -0.000001( 34) 9 C 0.000121( 9) 0.000052( 22) 0.000028( 35) 10 N -0.000098( 10) 0.000032( 23) -0.000023( 36) 11 O -0.000007( 11) -0.000094( 24) 0.000004( 37) 12 H 0.000033( 12) 0.000063( 25) 0.000007( 38) 13 H 0.000030( 13) -0.000023( 26) -0.000001( 39) ------------------------------------------------------------------------ Internal Forces: Max 0.000269146 RMS 0.000077780 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 --- 0.00172 0.00310 0.00480 0.01147 0.01327 Eigenvalues --- 0.02057 0.02153 0.02386 0.02977 0.03980 Eigenvalues --- 0.04996 0.05598 0.06889 0.08146 0.08403 Eigenvalues --- 0.12247 0.14721 0.21601 0.24953 0.25796 Eigenvalues --- 0.27680 0.35347 0.46902 0.60825 0.80197 Eigenvalues --- 0.89527 1.02146 1.04921 1.11524 1.18216 Eigenvalues --- 1.24418 1.49102 1.65033 Angle between quadratic step and forces= 73.43 degrees. Linear search not attempted -- first point. TrRot= -0.000025 0.000031 -0.000149 0.000014 -0.000008 0.000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.75052 0.00027 0.00000 0.00040 0.00035 1.75087 Y1 1.35347 -0.00017 0.00000 -0.00039 -0.00031 1.35316 Z1 -0.49410 -0.00010 0.00000 -0.00082 -0.00095 -0.49505 X2 4.39092 -0.00011 0.00000 -0.00008 -0.00014 4.39078 Y2 1.29675 0.00011 0.00000 0.00100 0.00115 1.29790 Z2 -0.49591 0.00005 0.00000 0.00058 0.00047 -0.49544 X3 5.20846 0.00004 0.00000 0.00057 0.00047 5.20893 Y3 3.00502 -0.00002 0.00000 0.00081 0.00098 3.00600 Z3 -0.76541 0.00001 0.00000 0.00181 0.00170 -0.76371 X4 0.73457 -0.00018 0.00000 -0.00035 -0.00035 0.73422 Y4 -0.94015 -0.00004 0.00000 -0.00039 -0.00034 -0.94049 Z4 0.28136 0.00000 0.00000 -0.00147 -0.00162 0.27975 X5 1.89601 -0.00002 0.00000 -0.00050 -0.00046 1.89555 Y5 -2.45709 0.00001 0.00000 -0.00038 -0.00030 -2.45739 Z5 0.30811 0.00002 0.00000 0.00168 0.00155 0.30966 X6 5.19121 0.00002 0.00000 0.00086 0.00082 5.19203 Y6 0.35152 0.00000 0.00000 -0.00187 -0.00170 0.34982 Z6 0.96687 -0.00001 0.00000 -0.00188 -0.00199 0.96489 X7 0.33866 -0.00012 0.00000 -0.00022 -0.00033 0.33833 Y7 3.20149 0.00005 0.00000 -0.00019 -0.00015 3.20134 Z7 -1.19640 0.00002 0.00000 0.00001 -0.00014 -1.19654 X8 1.37027 0.00003 0.00000 -0.00027 -0.00041 1.36986 Y8 4.78028 0.00002 0.00000 0.00012 0.00018 4.78046 Z8 -1.58277 0.00000 0.00000 0.00069 0.00055 -1.58222 X9 -1.82170 0.00012 0.00000 0.00000 0.00002 -1.82168 Y9 -1.69403 0.00005 0.00000 0.00012 0.00010 -1.69392 Z9 0.55637 0.00003 0.00000 0.00000 -0.00016 0.55621 X10 -3.55641 -0.00010 0.00000 -0.00017 -0.00020 -3.55662 Y10 0.18266 0.00003 0.00000 -0.00001 -0.00008 0.18258 Z10 0.36611 -0.00002 0.00000 -0.00068 -0.00086 0.36525 X11 -2.27616 -0.00001 0.00000 0.00015 0.00022 -2.27594 Y11 -3.91358 -0.00009 0.00000 0.00013 0.00010 -3.91348 Z11 1.01098 0.00000 0.00000 0.00102 0.00085 1.01182 X12 -3.00630 0.00003 0.00000 0.00017 0.00010 -3.00620 Y12 1.86587 0.00006 0.00000 0.00072 0.00067 1.86654 Z12 -0.39360 0.00001 0.00000 0.00085 0.00067 -0.39293 X13 -5.37747 0.00003 0.00000 -0.00006 -0.00008 -5.37755 Y13 -0.37890 -0.00002 0.00000 -0.00020 -0.00031 -0.37922 Z13 0.31922 0.00000 0.00000 0.00012 -0.00007 0.31915 Item Value Threshold Converged? 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THOUGH ITS MESHES ARE COARSE, NOTHING SLIPS THROUGH. -- LAO-TSU Job cpu time: 0 days 1 hours 5 minutes 32.0 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 07:02:35 2010.