Entering Gaussian System, Link 0=g03 Input=d0005.gjf Output=d0005.log Initial command: l1.exe .\gxx.inp d0005.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2184. 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 16-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; ------------- 2-Pyrrolidone ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.73315 0.00029 -0.54537 C -0.74695 -0.00012 0.98617 C 0.73217 0.00049 1.42995 C 1.57599 -0.00074 0.11817 O -1.70051 -0.00025 -1.2874 H -1.30116 -0.87903 1.33055 H -1.30201 0.87803 1.33106 H 0.96964 0.8797 2.03454 H 0.96992 -0.87738 2.03639 H 2.22177 -0.88602 0.05171 H 2.22429 0.88266 0.05167 N 0.5777 0.00073 -0.93579 H 0.80941 -0.00049 -1.91968 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 -0.733145 0.000286 -0.545372 2 6 0 -0.746954 -0.000124 0.986167 3 6 0 0.732169 0.000485 1.429946 4 6 0 1.575986 -0.000742 0.118174 5 8 0 -1.700511 -0.000251 -1.287398 6 1 0 -1.301157 -0.879025 1.330548 7 1 0 -1.302006 0.878028 1.331064 8 1 0 0.969641 0.879695 2.034543 9 1 0 0.969920 -0.877377 2.036390 10 1 0 2.221773 -0.886020 0.051708 11 1 0 2.224295 0.882663 0.051675 12 7 0 0.577697 0.000730 -0.935792 13 1 0 0.809405 -0.000493 -1.919684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531602 0.000000 3 C 2.459477 1.544262 0.000000 4 C 2.402578 2.479811 1.559735 0.000000 5 O 1.219180 2.465435 3.647176 3.565258 0.000000 6 H 2.148233 1.094626 2.217619 3.243329 2.790228 7 H 2.148266 1.094618 2.217595 3.244407 2.790434 8 H 3.213846 2.195421 1.093134 2.194378 4.351932 9 H 3.214999 2.195494 1.093133 2.194392 4.352943 10 H 3.142226 3.235949 2.214577 1.097805 4.238173 11 H 3.143487 3.237423 2.214567 1.097784 4.239901 12 N 1.367749 2.334230 2.370776 1.451698 2.305182 13 H 2.065961 3.296395 3.350520 2.177271 2.588333 6 7 8 9 10 6 H 0.000000 7 H 1.757053 0.000000 8 H 2.957233 2.378080 0.000000 9 H 2.378236 2.956447 1.757073 0.000000 10 H 3.747869 4.143143 2.935510 2.346524 0.000000 11 H 4.143413 3.751221 2.346472 2.934330 1.768685 12 N 3.072518 3.072714 3.122353 3.123904 2.112929 13 H 3.973701 3.974571 4.054173 4.055269 2.581729 11 12 13 11 H 0.000000 12 N 2.112861 0.000000 13 H 2.582273 1.010808 0.000000 Stoichiometry C4H7NO Framework group C1[X(C4H7NO)] 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 -0.913746 -0.001390 -0.000283 2 6 0 -0.012603 1.237056 0.000244 3 6 0 1.439842 0.712511 -0.000420 4 6 0 1.336311 -0.843784 0.000656 5 8 0 -2.132764 -0.021233 0.000255 6 1 0 -0.252645 1.843698 0.879205 7 1 0 -0.253024 1.844788 -0.877848 8 1 0 1.990708 1.056798 -0.879598 9 1 0 1.992036 1.057945 0.877474 10 1 0 1.815457 -1.281911 0.885890 11 1 0 1.817458 -1.283267 -0.882793 12 7 0 -0.093348 -1.095777 -0.000836 13 1 0 -0.493264 -2.024108 0.000298 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1135796 3.4053577 2.4057000 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -1.726729136769 -0.002626093378 -0.000535136389 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.726729136769 -0.002626093378 -0.000535136389 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.726729136769 -0.002626093378 -0.000535136389 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.726729136769 -0.002626093378 -0.000535136389 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -0.023816966799 2.337696173935 0.000462031369 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -0.023816966799 2.337696173935 0.000462031369 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -0.023816966799 2.337696173935 0.000462031369 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -0.023816966799 2.337696173935 0.000462031369 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.720906566665 1.346451335983 -0.000793452221 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 2.720906566665 1.346451335983 -0.000793452221 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 2.720906566665 1.346451335983 -0.000793452221 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.720906566665 1.346451335983 -0.000793452221 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.525261422443 -1.594519858277 0.001240007121 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 2.525261422443 -1.594519858277 0.001240007121 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 2.525261422443 -1.594519858277 0.001240007121 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.525261422443 -1.594519858277 0.001240007121 0.8000000000D+00 0.1000000000D+01 Atom O5 Shell 17 S 6 bf 61 - 61 -4.030339451595 -0.040124949946 0.000482038798 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 O5 Shell 18 SP 3 bf 62 - 65 -4.030339451595 -0.040124949946 0.000482038798 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 O5 Shell 19 SP 1 bf 66 - 69 -4.030339451595 -0.040124949946 0.000482038798 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O5 Shell 20 D 1 bf 70 - 75 -4.030339451595 -0.040124949946 0.000482038798 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 21 S 3 bf 76 - 76 -0.477429370995 3.484084879498 1.661456195850 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 22 S 1 bf 77 - 77 -0.477429370995 3.484084879498 1.661456195850 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 23 S 3 bf 78 - 78 -0.478146906675 3.486144813296 -1.658892961943 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 24 S 1 bf 79 - 79 -0.478146906675 3.486144813296 -1.658892961943 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 3.761892471872 1.997058979949 -1.662199543823 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 3.761892471872 1.997058979949 -1.662199543823 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 3.764403017067 1.999226029235 1.658185387098 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 3.764403017067 1.999226029235 1.658185387098 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 3.430716883647 -2.422460181336 1.674090319783 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 3.430716883647 -2.422460181336 1.674090319783 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 3.434498460799 -2.425023701045 -1.668236360878 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 3.434498460799 -2.425023701045 -1.668236360878 0.1612777588D+00 0.1000000000D+01 Atom N12 Shell 33 S 6 bf 88 - 88 -0.176402284033 -2.070718739321 -0.001580564879 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 N12 Shell 34 SP 3 bf 89 - 92 -0.176402284033 -2.070718739321 -0.001580564879 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 N12 Shell 35 SP 1 bf 93 - 96 -0.176402284033 -2.070718739321 -0.001580564879 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N12 Shell 36 D 1 bf 97 - 102 -0.176402284033 -2.070718739321 -0.001580564879 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -0.932134267966 -3.825009394367 0.000563908398 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -0.932134267966 -3.825009394367 0.000563908398 0.1612777588D+00 0.1000000000D+01 There are 104 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. 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 238.1293723496 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 104 RedAO= T NBF= 104 NBsUse= 104 1.00D-06 NBFU= 104 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) 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) 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) = -286.628694780 A.U. after 14 cycles Convg = 0.3795D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 104 NBasis= 104 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 104 NOA= 23 NOB= 23 NVA= 81 NVB= 81 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. 19 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.33D-15 Conv= 1.00D-12. Inverted reduced A of dimension 217 with in-core refinement. Isotropic polarizability for W= 0.000000 47.59 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.10047 -14.35556 -10.27714 -10.23308 -10.20135 Alpha occ. eigenvalues -- -10.19268 -1.02054 -0.92980 -0.78023 -0.71707 Alpha occ. eigenvalues -- -0.61205 -0.58529 -0.49468 -0.49368 -0.43257 Alpha occ. eigenvalues -- -0.42313 -0.40183 -0.39347 -0.38259 -0.36371 Alpha occ. eigenvalues -- -0.32913 -0.24611 -0.23746 Alpha virt. eigenvalues -- 0.04058 0.07517 0.10379 0.11001 0.13061 Alpha virt. eigenvalues -- 0.14652 0.17351 0.18358 0.19054 0.23794 Alpha virt. eigenvalues -- 0.25517 0.30366 0.31632 0.43058 0.49916 Alpha virt. eigenvalues -- 0.52756 0.54666 0.57986 0.59288 0.62443 Alpha virt. eigenvalues -- 0.62945 0.65250 0.69026 0.70038 0.71792 Alpha virt. eigenvalues -- 0.77625 0.79208 0.81710 0.82498 0.84748 Alpha virt. eigenvalues -- 0.86136 0.87545 0.89757 0.93410 0.94559 Alpha virt. eigenvalues -- 0.94963 0.96056 1.05095 1.06176 1.09586 Alpha virt. eigenvalues -- 1.28208 1.32192 1.40124 1.42389 1.44500 Alpha virt. eigenvalues -- 1.60955 1.68591 1.70614 1.76964 1.80772 Alpha virt. eigenvalues -- 1.80885 1.81937 1.85121 1.90545 1.90953 Alpha virt. eigenvalues -- 1.93901 2.01786 2.03371 2.06268 2.07330 Alpha virt. eigenvalues -- 2.12972 2.17817 2.26049 2.37982 2.39774 Alpha virt. eigenvalues -- 2.43043 2.49316 2.53788 2.57008 2.66577 Alpha virt. eigenvalues -- 2.69184 2.70726 2.88895 3.02650 3.13519 Alpha virt. eigenvalues -- 3.92552 4.04949 4.14037 4.32007 4.49216 Alpha virt. eigenvalues -- 4.62987 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.10047 -14.35556 -10.27714 -10.23308 -10.20135 1 1 C 1S -0.00004 0.00004 0.99295 0.00005 -0.00001 2 2S 0.00034 0.00019 0.04867 -0.00046 -0.00010 3 2PX 0.00002 0.00018 -0.00024 -0.00004 -0.00002 4 2PY -0.00003 -0.00029 -0.00046 -0.00005 -0.00010 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00276 -0.00061 -0.00847 0.00158 -0.00114 7 3PX 0.00532 0.00007 -0.00712 0.00278 0.00031 8 3PY 0.00030 0.00015 -0.00254 0.00032 -0.00023 9 3PZ 0.00000 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populations: 1 1 1 C 1S 1.99209 2 2S 0.72992 3 2PX 0.75058 4 2PY 0.70016 5 2PZ 0.50767 6 3S 0.27461 7 3PX -0.01321 8 3PY 0.12029 9 3PZ 0.28701 10 4XX 0.01485 11 4YY -0.00628 12 4ZZ -0.02964 13 4XY 0.05064 14 4XZ 0.02421 15 4YZ 0.00893 16 2 C 1S 1.99213 17 2S 0.67932 18 2PX 0.68204 19 2PY 0.71542 20 2PZ 0.72780 21 3S 0.61484 22 3PX 0.24765 23 3PY 0.31383 24 3PZ 0.37326 25 4XX -0.00561 26 4YY -0.00030 27 4ZZ 0.00675 28 4XY 0.00969 29 4XZ 0.00495 30 4YZ 0.00991 31 3 C 1S 1.99211 32 2S 0.67879 33 2PX 0.70459 34 2PY 0.67018 35 2PZ 0.73112 36 3S 0.60417 37 3PX 0.29127 38 3PY 0.25844 39 3PZ 0.35035 40 4XX 0.00028 41 4YY -0.00308 42 4ZZ 0.00601 43 4XY 0.00609 44 4XZ 0.01037 45 4YZ 0.00567 46 4 C 1S 1.99200 47 2S 0.68835 48 2PX 0.62917 49 2PY 0.71061 50 2PZ 0.74223 51 3S 0.53156 52 3PX 0.16802 53 3PY 0.27396 54 3PZ 0.32955 55 4XX 0.00521 56 4YY -0.00177 57 4ZZ 0.00516 58 4XY 0.00829 59 4XZ 0.01596 60 4YZ 0.00835 61 5 O 1S 1.99242 62 2S 0.89967 63 2PX 0.90327 64 2PY 1.10475 65 2PZ 0.87232 66 3S 1.04335 67 3PX 0.44437 68 3PY 0.67936 69 3PZ 0.57679 70 4XX 0.00008 71 4YY -0.01470 72 4ZZ -0.01074 73 4XY 0.00686 74 4XZ 0.01011 75 4YZ 0.00006 76 6 H 1S 0.52411 77 2S 0.29964 78 7 H 1S 0.52411 79 2S 0.29963 80 8 H 1S 0.53012 81 2S 0.31217 82 9 H 1S 0.53012 83 2S 0.31221 84 10 H 1S 0.53394 85 2S 0.31547 86 11 H 1S 0.53394 87 2S 0.31543 88 12 N 1S 1.99157 89 2S 0.76691 90 2PX 0.78539 91 2PY 0.80245 92 2PZ 0.97797 93 3S 0.83355 94 3PX 0.33552 95 3PY 0.36874 96 3PZ 0.71406 97 4XX 0.00481 98 4YY 0.01720 99 4ZZ -0.02501 100 4XY 0.01148 101 4XZ 0.00455 102 4YZ 0.00179 103 13 H 1S 0.50398 104 2S 0.16963 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.289908 0.332332 -0.039857 -0.035834 0.618964 -0.024147 2 C 0.332332 5.318518 0.313116 -0.053403 -0.080161 0.365613 3 C -0.039857 0.313116 5.070896 0.351215 0.003153 -0.030441 4 C -0.035834 -0.053403 0.351215 4.890607 0.003561 0.003659 5 O 0.618964 -0.080161 0.003153 0.003561 8.040046 0.000969 6 H -0.024147 0.365613 -0.030441 0.003659 0.000969 0.539833 7 H -0.024156 0.365615 -0.030424 0.003661 0.000974 -0.028561 8 H 0.001864 -0.026595 0.377443 -0.031994 -0.000044 0.003275 9 H 0.001871 -0.026577 0.377418 -0.031992 -0.000044 -0.008046 10 H 0.001057 0.001768 -0.031219 0.380844 -0.000028 0.000265 11 H 0.001053 0.001790 -0.031200 0.380874 -0.000029 -0.000212 12 N 0.302324 -0.151171 -0.027760 0.273721 -0.084383 0.001758 13 H -0.013537 0.010843 0.004012 -0.028269 0.005007 -0.000218 7 8 9 10 11 12 1 C -0.024156 0.001864 0.001871 0.001057 0.001053 0.302324 2 C 0.365615 -0.026595 -0.026577 0.001768 0.001790 -0.151171 3 C -0.030424 0.377443 0.377418 -0.031219 -0.031200 -0.027760 4 C 0.003661 -0.031994 -0.031992 0.380844 0.380874 0.273721 5 O 0.000974 -0.000044 -0.000044 -0.000028 -0.000029 -0.084383 6 H -0.028561 0.003275 -0.008046 0.000265 -0.000212 0.001758 7 H 0.539817 -0.008052 0.003266 -0.000212 0.000261 0.001773 8 H -0.008052 0.563942 -0.034658 0.003470 -0.007733 0.001476 9 H 0.003266 -0.034658 0.563964 -0.007716 0.003458 0.001485 10 H -0.000212 0.003470 -0.007716 0.600689 -0.052438 -0.046655 11 H 0.000261 -0.007733 0.003458 -0.052438 0.600574 -0.046616 12 N 0.001773 0.001476 0.001485 -0.046655 -0.046616 7.073292 13 H -0.000217 -0.000101 -0.000101 -0.000419 -0.000410 0.291737 13 1 C -0.013537 2 C 0.010843 3 C 0.004012 4 C -0.028269 5 O 0.005007 6 H -0.000218 7 H -0.000217 8 H -0.000101 9 H -0.000101 10 H -0.000419 11 H -0.000410 12 N 0.291737 13 H 0.405288 Mulliken atomic charges: 1 1 C 0.588159 2 C -0.371686 3 C -0.306353 4 C -0.106651 5 O -0.507984 6 H 0.176252 7 H 0.176256 8 H 0.157707 9 H 0.157673 10 H 0.150594 11 H 0.150629 12 N -0.590981 13 H 0.326386 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.588159 2 C -0.019178 3 C 0.009027 4 C 0.194572 5 O -0.507984 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.264596 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.050528 2 C -0.033114 3 C 0.095496 4 C 0.403998 5 O -0.803627 6 H -0.006848 7 H -0.006812 8 H -0.026698 9 H -0.026660 10 H -0.075170 11 H -0.074990 12 N -0.685393 13 H 0.189288 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.050528 2 C -0.046773 3 C 0.042139 4 C 0.253839 5 O -0.803627 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.496105 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 529.4981 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9028 Y= -0.6363 Z= 0.0022 Tot= 3.9543 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.3066 YY= -31.0549 ZZ= -35.0247 XY= 0.2501 XZ= 0.0010 YZ= -0.0043 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.8445 YY= 5.4072 ZZ= 1.4373 XY= 0.2501 XZ= 0.0010 YZ= -0.0043 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.6157 YYY= -10.5736 ZZZ= 0.0046 XYY= -4.3632 XXY= -2.0276 XXZ= -0.0043 XZZ= -1.3289 YZZ= 0.9959 YYZ= 0.0060 XYZ= 0.0028 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -437.5978 YYYY= -200.8125 ZZZZ= -52.2324 XXXY= 0.5894 XXXZ= 0.0026 YYYX= 4.4615 YYYZ= -0.0110 ZZZX= -0.0038 ZZZY= -0.0054 XXYY= -100.6362 XXZZ= -70.5358 YYZZ= -43.6761 XXYZ= 0.0056 YYXZ= -0.0029 ZZXY= -0.3053 N-N= 2.381293723496D+02 E-N=-1.143887125428D+03 KE= 2.839486161349D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.10047 29.02639 2 (A)--O -14.35556 21.95521 3 (A)--O -10.27714 15.88630 4 (A)--O -10.23308 15.88618 5 (A)--O -10.20135 15.88513 6 (A)--O -10.19268 15.88390 7 (A)--O -1.02054 2.45629 8 (A)--O -0.92980 2.02033 9 (A)--O -0.78023 1.48248 10 (A)--O -0.71707 1.59381 11 (A)--O -0.61205 1.40708 12 (A)--O -0.58529 1.45692 13 (A)--O -0.49468 0.91958 14 (A)--O -0.49368 1.60134 15 (A)--O -0.43257 1.74094 16 (A)--O -0.42313 1.02329 17 (A)--O -0.40183 1.58900 18 (A)--O -0.39347 1.30469 19 (A)--O -0.38259 1.89652 20 (A)--O -0.36371 1.32437 21 (A)--O -0.32913 1.39541 22 (A)--O -0.24611 1.91932 23 (A)--O -0.23746 2.31983 24 (A)--V 0.04058 1.89376 25 (A)--V 0.07517 0.92606 26 (A)--V 0.10379 0.93454 27 (A)--V 0.11001 1.19227 28 (A)--V 0.13061 1.15814 29 (A)--V 0.14652 1.42624 30 (A)--V 0.17351 1.44519 31 (A)--V 0.18358 1.11209 32 (A)--V 0.19054 1.53652 33 (A)--V 0.23794 1.07645 34 (A)--V 0.25517 2.01447 35 (A)--V 0.30366 1.90666 36 (A)--V 0.31632 1.69033 37 (A)--V 0.43058 2.59937 38 (A)--V 0.49916 1.77642 39 (A)--V 0.52756 2.13739 40 (A)--V 0.54666 2.18742 41 (A)--V 0.57986 1.70788 42 (A)--V 0.59288 2.27627 43 (A)--V 0.62443 1.96000 44 (A)--V 0.62945 2.42446 45 (A)--V 0.65250 2.38781 46 (A)--V 0.69026 3.00957 47 (A)--V 0.70038 2.06469 48 (A)--V 0.71792 2.58347 49 (A)--V 0.77625 2.37725 50 (A)--V 0.79208 2.52030 51 (A)--V 0.81710 2.58503 52 (A)--V 0.82498 2.36597 53 (A)--V 0.84748 2.66274 54 (A)--V 0.86136 2.60570 55 (A)--V 0.87545 2.71983 56 (A)--V 0.89757 2.85738 57 (A)--V 0.93410 2.71052 58 (A)--V 0.94559 2.16049 59 (A)--V 0.94963 2.61587 60 (A)--V 0.96056 2.62833 61 (A)--V 1.05095 2.05378 62 (A)--V 1.06176 3.34303 63 (A)--V 1.09586 3.05324 64 (A)--V 1.28208 2.95043 65 (A)--V 1.32192 2.43649 66 (A)--V 1.40124 2.55082 67 (A)--V 1.42389 2.59385 68 (A)--V 1.44500 2.45481 69 (A)--V 1.60955 2.84664 70 (A)--V 1.68591 2.96848 71 (A)--V 1.70614 2.84041 72 (A)--V 1.76964 3.13784 73 (A)--V 1.80772 2.94628 74 (A)--V 1.80885 2.84437 75 (A)--V 1.81937 3.20141 76 (A)--V 1.85121 3.35876 77 (A)--V 1.90545 3.14695 78 (A)--V 1.90953 3.08944 79 (A)--V 1.93901 3.33684 80 (A)--V 2.01786 3.30670 81 (A)--V 2.03371 3.62873 82 (A)--V 2.06268 3.33095 83 (A)--V 2.07330 3.61212 84 (A)--V 2.12972 3.39751 85 (A)--V 2.17817 3.81772 86 (A)--V 2.26049 3.60977 87 (A)--V 2.37982 3.84909 88 (A)--V 2.39774 3.96675 89 (A)--V 2.43043 3.70067 90 (A)--V 2.49316 3.90673 91 (A)--V 2.53788 4.14176 92 (A)--V 2.57008 4.27019 93 (A)--V 2.66577 4.41974 94 (A)--V 2.69184 3.95421 95 (A)--V 2.70726 4.35147 96 (A)--V 2.88895 4.73853 97 (A)--V 3.02650 5.15570 98 (A)--V 3.13519 4.84014 99 (A)--V 3.92552 10.27381 100 (A)--V 4.04949 10.25662 101 (A)--V 4.14037 10.18056 102 (A)--V 4.32007 10.64458 103 (A)--V 4.49216 10.65300 104 (A)--V 4.62987 10.88429 Total kinetic energy from orbitals= 2.839486161349D+02 Exact polarizability: 57.168 -3.296 49.679 -0.002 -0.001 35.914 Approx polarizability: 83.826 -7.317 66.804 -0.009 0.006 51.783 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000496222 -0.000073495 0.000362894 2 6 0.000069272 0.000030857 0.000047591 3 6 -0.000305426 -0.000008532 0.000056541 4 6 0.000005707 0.000008587 -0.000044695 5 8 0.000185096 0.000030574 -0.000015626 6 1 0.000038460 -0.000025171 0.000001579 7 1 0.000033621 0.000020265 0.000017699 8 1 -0.000004060 0.000034974 0.000016231 9 1 0.000001024 -0.000025653 0.000025192 10 1 -0.000054099 -0.000031943 -0.000092626 11 1 -0.000046965 0.000025272 -0.000089485 12 7 0.000635461 0.000005884 -0.000325520 13 1 -0.000061868 0.000008381 0.000040227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000635461 RMS 0.000165708 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000496( 1) -0.000073( 14) 0.000363( 27) 2 C 0.000069( 2) 0.000031( 15) 0.000048( 28) 3 C -0.000305( 3) -0.000009( 16) 0.000057( 29) 4 C 0.000006( 4) 0.000009( 17) -0.000045( 30) 5 O 0.000185( 5) 0.000031( 18) -0.000016( 31) 6 H 0.000038( 6) -0.000025( 19) 0.000002( 32) 7 H 0.000034( 7) 0.000020( 20) 0.000018( 33) 8 H -0.000004( 8) 0.000035( 21) 0.000016( 34) 9 H 0.000001( 9) -0.000026( 22) 0.000025( 35) 10 H -0.000054( 10) -0.000032( 23) -0.000093( 36) 11 H -0.000047( 11) 0.000025( 24) -0.000089( 37) 12 N 0.000635( 12) 0.000006( 25) -0.000326( 38) 13 H -0.000062( 13) 0.000008( 26) 0.000040( 39) ------------------------------------------------------------------------ Internal Forces: Max 0.000635461 RMS 0.000165708 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. 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 238.1293723496 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 104 RedAO= T NBF= 104 NBsUse= 104 1.00D-06 NBFU= 104 The nuclear repulsion energy is now 238.1293723496 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) = -286.625895321 A.U. after 10 cycles Convg = 0.1851D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 104 NBasis= 104 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 104 NOA= 23 NOB= 23 NVA= 81 NVB= 81 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. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.43D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 47.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.09832 -14.35521 -10.27573 -10.23643 -10.20502 Alpha occ. eigenvalues -- -10.19307 -1.01856 -0.92980 -0.78189 -0.71869 Alpha occ. eigenvalues -- -0.61431 -0.58529 -0.49709 -0.49512 -0.43171 Alpha occ. eigenvalues -- -0.42477 -0.40301 -0.39447 -0.38185 -0.36609 Alpha occ. eigenvalues -- -0.32982 -0.24548 -0.23521 Alpha virt. eigenvalues -- 0.04188 0.07212 0.09967 0.10957 0.12858 Alpha virt. eigenvalues -- 0.14348 0.17113 0.18133 0.18772 0.23450 Alpha virt. eigenvalues -- 0.25455 0.30197 0.31772 0.43079 0.49762 Alpha virt. eigenvalues -- 0.52501 0.54392 0.57773 0.59201 0.62478 Alpha virt. eigenvalues -- 0.62722 0.65147 0.69166 0.69902 0.71715 Alpha virt. eigenvalues -- 0.77557 0.79102 0.81469 0.82483 0.84284 Alpha virt. eigenvalues -- 0.86017 0.87617 0.89771 0.93052 0.94448 Alpha virt. eigenvalues -- 0.95048 0.95836 1.04920 1.06516 1.09930 Alpha virt. eigenvalues -- 1.28291 1.32229 1.40184 1.42376 1.44341 Alpha virt. eigenvalues -- 1.60861 1.68570 1.70564 1.76767 1.80930 Alpha virt. eigenvalues -- 1.81061 1.81975 1.85067 1.90448 1.90950 Alpha virt. eigenvalues -- 1.93749 2.01628 2.03262 2.06173 2.07366 Alpha virt. eigenvalues -- 2.12806 2.17758 2.25904 2.37877 2.39658 Alpha virt. eigenvalues -- 2.43078 2.49064 2.53720 2.56873 2.66469 Alpha virt. eigenvalues -- 2.69363 2.70610 2.89029 3.02904 3.13628 Alpha virt. eigenvalues -- 3.92552 4.05153 4.13842 4.31914 4.49034 Alpha virt. eigenvalues -- 4.62990 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.290224 0.330490 -0.039213 -0.035664 0.620569 -0.023708 2 C 0.330490 5.321947 0.311845 -0.053509 -0.079885 0.366024 3 C -0.039213 0.311845 5.074876 0.351305 0.003149 -0.030768 4 C -0.035664 -0.053509 0.351305 4.887593 0.003590 0.003653 5 O 0.620569 -0.079885 0.003149 0.003590 8.027801 0.000922 6 H -0.023708 0.366024 -0.030768 0.003653 0.000922 0.536824 7 H -0.023716 0.366028 -0.030752 0.003655 0.000927 -0.028144 8 H 0.001845 -0.026322 0.376083 -0.032231 -0.000044 0.003303 9 H 0.001851 -0.026305 0.376055 -0.032231 -0.000044 -0.008103 10 H 0.001071 0.001723 -0.031342 0.379253 -0.000027 0.000273 11 H 0.001065 0.001746 -0.031326 0.379283 -0.000028 -0.000216 12 N 0.298297 -0.152545 -0.028481 0.277743 -0.084093 0.001761 13 H -0.012784 0.010803 0.004021 -0.028467 0.004985 -0.000216 7 8 9 10 11 12 1 C -0.023716 0.001845 0.001851 0.001071 0.001065 0.298297 2 C 0.366028 -0.026322 -0.026305 0.001723 0.001746 -0.152545 3 C -0.030752 0.376083 0.376055 -0.031342 -0.031326 -0.028481 4 C 0.003655 -0.032231 -0.032231 0.379253 0.379283 0.277743 5 O 0.000927 -0.000044 -0.000044 -0.000027 -0.000028 -0.084093 6 H -0.028144 0.003303 -0.008103 0.000273 -0.000216 0.001761 7 H 0.536804 -0.008109 0.003294 -0.000216 0.000268 0.001776 8 H -0.008109 0.572056 -0.035892 0.003562 -0.007917 0.001472 9 H 0.003294 -0.035892 0.572093 -0.007900 0.003549 0.001481 10 H -0.000216 0.003562 -0.007900 0.609967 -0.054335 -0.047029 11 H 0.000268 -0.007917 0.003549 -0.054335 0.609871 -0.046992 12 N 0.001776 0.001472 0.001481 -0.047029 -0.046992 7.075924 13 H -0.000215 -0.000099 -0.000099 -0.000388 -0.000379 0.291988 13 1 C -0.012784 2 C 0.010803 3 C 0.004021 4 C -0.028467 5 O 0.004985 6 H -0.000216 7 H -0.000215 8 H -0.000099 9 H -0.000099 10 H -0.000388 11 H -0.000379 12 N 0.291988 13 H 0.402075 Mulliken atomic charges: 1 1 C 0.589674 2 C -0.372040 3 C -0.305451 4 C -0.103974 5 O -0.497822 6 H 0.178394 7 H 0.178400 8 H 0.152295 9 H 0.152249 10 H 0.145391 11 H 0.145410 12 N -0.591302 13 H 0.328776 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.589674 2 C -0.015246 3 C -0.000907 4 C 0.186826 5 O -0.497822 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.262525 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.049431 2 C -0.034797 3 C 0.097858 4 C 0.410104 5 O -0.789630 6 H -0.004777 7 H -0.004739 8 H -0.031862 9 H -0.031835 10 H -0.081524 11 H -0.081354 12 N -0.688976 13 H 0.192100 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.049431 2 C -0.044313 3 C 0.034161 4 C 0.247226 5 O -0.789630 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.496875 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 529.5960 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6278 Y= -0.6206 Z= 0.0022 Tot= 3.6805 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.3589 YY= -31.0872 ZZ= -35.0718 XY= 0.2514 XZ= 0.0009 YZ= -0.0044 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.8529 YY= 5.4187 ZZ= 1.4342 XY= 0.2514 XZ= 0.0009 YZ= -0.0044 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.9542 YYY= -10.5123 ZZZ= 0.0045 XYY= -4.7568 XXY= -2.0192 XXZ= -0.0043 XZZ= -1.5686 YZZ= 1.0371 YYZ= 0.0060 XYZ= 0.0027 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -437.9238 YYYY= -200.7821 ZZZZ= -52.3918 XXXY= 0.6022 XXXZ= 0.0023 YYYX= 4.4830 YYYZ= -0.0114 ZZZX= -0.0039 ZZZY= -0.0052 XXYY= -101.0770 XXZZ= -70.8429 YYZZ= -43.7662 XXYZ= 0.0053 YYXZ= -0.0029 ZZXY= -0.3017 N-N= 2.381293723496D+02 E-N=-1.143854012524D+03 KE= 2.839469195478D+02 Exact polarizability: 57.337 -3.266 49.631 -0.002 -0.001 35.996 Approx polarizability: 84.193 -7.204 66.662 -0.009 0.006 51.897 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003487353 0.001330446 0.000074761 2 6 0.000160771 0.000389616 -0.000030491 3 6 -0.000388880 0.000241715 0.000008750 4 6 -0.001322151 -0.000165009 -0.000008677 5 8 0.002846589 0.000009419 -0.000031347 6 1 0.000023550 -0.000095840 -0.000043306 7 1 0.000029091 -0.000080219 0.000048047 8 1 0.000073505 0.000064307 -0.000225313 9 1 0.000083497 0.000068939 0.000216070 10 1 0.000098306 -0.000123162 0.000239347 11 1 0.000105943 -0.000125773 -0.000232305 12 7 0.001974761 -0.001598113 -0.000007499 13 1 -0.000197628 0.000083673 -0.000008039 ------------------------------------------------------------------- Cartesian Forces: Max 0.003487353 RMS 0.000891671 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. 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 238.1293723496 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 104 RedAO= T NBF= 104 NBsUse= 104 1.00D-06 NBFU= 104 The nuclear repulsion energy is now 238.1293723496 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) = -286.631698391 A.U. after 10 cycles Convg = 0.1857D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 104 NBasis= 104 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 104 NOA= 23 NOB= 23 NVA= 81 NVB= 81 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. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.30D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 47.52 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.10266 -14.35594 -10.27854 -10.22974 -10.19768 Alpha occ. eigenvalues -- -10.19230 -1.02257 -0.92981 -0.77863 -0.71546 Alpha occ. eigenvalues -- -0.60981 -0.58532 -0.49239 -0.49230 -0.43347 Alpha occ. eigenvalues -- -0.42152 -0.40113 -0.39256 -0.38280 -0.36129 Alpha occ. eigenvalues -- -0.32832 -0.24669 -0.23971 Alpha virt. eigenvalues -- 0.03926 0.07779 0.10783 0.11051 0.13257 Alpha virt. eigenvalues -- 0.14959 0.17609 0.18568 0.19339 0.24161 Alpha virt. eigenvalues -- 0.25575 0.30528 0.31502 0.43037 0.50062 Alpha virt. eigenvalues -- 0.53007 0.54938 0.58185 0.59368 0.62412 Alpha virt. eigenvalues -- 0.63172 0.65360 0.68883 0.70171 0.71881 Alpha virt. eigenvalues -- 0.77689 0.79308 0.81942 0.82484 0.85212 Alpha virt. eigenvalues -- 0.86269 0.87475 0.89749 0.93743 0.94672 Alpha virt. eigenvalues -- 0.94917 0.96283 1.05273 1.05836 1.09241 Alpha virt. eigenvalues -- 1.28122 1.32159 1.40054 1.42409 1.44658 Alpha virt. eigenvalues -- 1.61046 1.68609 1.70659 1.77150 1.80611 Alpha virt. eigenvalues -- 1.80706 1.81894 1.85186 1.90639 1.90959 Alpha virt. eigenvalues -- 1.94055 2.01941 2.03478 2.06364 2.07294 Alpha virt. eigenvalues -- 2.13138 2.17877 2.26194 2.38072 2.39902 Alpha virt. eigenvalues -- 2.43009 2.49569 2.53855 2.57141 2.66683 Alpha virt. eigenvalues -- 2.69005 2.70844 2.88757 3.02397 3.13410 Alpha virt. eigenvalues -- 3.92549 4.04741 4.14230 4.32102 4.49395 Alpha virt. eigenvalues -- 4.62988 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.289941 0.334070 -0.040476 -0.036018 0.617192 -0.024594 2 C 0.334070 5.315444 0.314118 -0.053292 -0.080424 0.365190 3 C -0.040476 0.314118 5.067362 0.351064 0.003158 -0.030111 4 C -0.036018 -0.053292 0.351064 4.894062 0.003533 0.003666 5 O 0.617192 -0.080424 0.003158 0.003533 8.052399 0.001015 6 H -0.024594 0.365190 -0.030111 0.003666 0.001015 0.542866 7 H -0.024603 0.365193 -0.030094 0.003667 0.001020 -0.028987 8 H 0.001882 -0.026853 0.378716 -0.031762 -0.000044 0.003248 9 H 0.001889 -0.026835 0.378693 -0.031758 -0.000044 -0.007991 10 H 0.001045 0.001811 -0.031094 0.382327 -0.000029 0.000258 11 H 0.001042 0.001833 -0.031074 0.382356 -0.000030 -0.000209 12 N 0.306349 -0.149818 -0.027035 0.269575 -0.084664 0.001755 13 H -0.014308 0.010884 0.004005 -0.028070 0.005028 -0.000220 7 8 9 10 11 12 1 C -0.024603 0.001882 0.001889 0.001045 0.001042 0.306349 2 C 0.365193 -0.026853 -0.026835 0.001811 0.001833 -0.149818 3 C -0.030094 0.378716 0.378693 -0.031094 -0.031074 -0.027035 4 C 0.003667 -0.031762 -0.031758 0.382327 0.382356 0.269575 5 O 0.001020 -0.000044 -0.000044 -0.000029 -0.000030 -0.084664 6 H -0.028987 0.003248 -0.007991 0.000258 -0.000209 0.001755 7 H 0.542854 -0.007997 0.003238 -0.000209 0.000254 0.001771 8 H -0.007997 0.555955 -0.033447 0.003380 -0.007550 0.001479 9 H 0.003238 -0.033447 0.555961 -0.007534 0.003368 0.001488 10 H -0.000209 0.003380 -0.007534 0.591600 -0.050597 -0.046281 11 H 0.000254 -0.007550 0.003368 -0.050597 0.591466 -0.046241 12 N 0.001771 0.001479 0.001488 -0.046281 -0.046241 7.070725 13 H -0.000219 -0.000103 -0.000103 -0.000450 -0.000440 0.291465 13 1 C -0.014308 2 C 0.010884 3 C 0.004005 4 C -0.028070 5 O 0.005028 6 H -0.000220 7 H -0.000219 8 H -0.000103 9 H -0.000103 10 H -0.000450 11 H -0.000440 12 N 0.291465 13 H 0.408535 Mulliken atomic charges: 1 1 C 0.586590 2 C -0.371321 3 C -0.307232 4 C -0.109351 5 O -0.518110 6 H 0.174114 7 H 0.174114 8 H 0.163096 9 H 0.163074 10 H 0.155774 11 H 0.155824 12 N -0.590567 13 H 0.323995 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.586590 2 C -0.023093 3 C 0.018938 4 C 0.202247 5 O -0.518110 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.266572 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.051634 2 C -0.031506 3 C 0.093164 4 C 0.397832 5 O -0.817641 6 H -0.008900 7 H -0.008865 8 H -0.021544 9 H -0.021496 10 H -0.068841 11 H -0.068650 12 N -0.681667 13 H 0.186482 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.051634 2 C -0.049271 3 C 0.050123 4 C 0.260341 5 O -0.817641 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.495186 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 529.4023 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.1770 Y= -0.6522 Z= 0.0021 Tot= 4.2276 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.2559 YY= -31.0230 ZZ= -34.9784 XY= 0.2491 XZ= 0.0010 YZ= -0.0043 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.8368 YY= 5.3961 ZZ= 1.4407 XY= 0.2491 XZ= 0.0010 YZ= -0.0043 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.2708 YYY= -10.6349 ZZZ= 0.0046 XYY= -3.9716 XXY= -2.0355 XXZ= -0.0043 XZZ= -1.0909 YZZ= 0.9548 YYZ= 0.0060 XYZ= 0.0029 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -437.2910 YYYY= -200.8478 ZZZZ= -52.0762 XXXY= 0.5780 XXXZ= 0.0029 YYYX= 4.4414 YYYZ= -0.0107 ZZZX= -0.0036 ZZZY= -0.0056 XXYY= -100.2008 XXZZ= -70.2335 YYZZ= -43.5878 XXYZ= 0.0059 YYXZ= -0.0029 ZZXY= -0.3083 N-N= 2.381293723496D+02 E-N=-1.143919977485D+03 KE= 2.839503181557D+02 Exact polarizability: 57.009 -3.329 49.724 -0.002 -0.001 35.829 Approx polarizability: 83.483 -7.432 66.951 -0.010 0.006 51.671 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003134913 -0.000151957 0.000072321 2 6 0.000004189 -0.000389324 -0.000031220 3 6 -0.000035864 0.000211095 0.000008325 4 6 0.001262185 0.000085748 -0.000008500 5 8 -0.002620112 -0.000258674 -0.000029815 6 1 0.000037059 0.000053792 0.000096994 7 1 0.000042944 0.000069849 -0.000091924 8 1 -0.000047334 -0.000030639 0.000148864 9 1 -0.000038437 -0.000026934 -0.000158244 10 1 -0.000279412 0.000033766 -0.000166941 11 1 -0.000271794 0.000032918 0.000173233 12 7 -0.001328957 0.000322123 -0.000004382 13 1 0.000140621 0.000048235 -0.000008711 ------------------------------------------------------------------- Cartesian Forces: Max 0.003134913 RMS 0.000729829 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. 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 238.1293723496 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 104 RedAO= T NBF= 104 NBsUse= 104 1.00D-06 NBFU= 104 The nuclear repulsion energy is now 238.1293723496 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) = -286.629256538 A.U. after 9 cycles Convg = 0.5711D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 104 NBasis= 104 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 104 NOA= 23 NOB= 23 NVA= 81 NVB= 81 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. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.12D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 47.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.10013 -14.35396 -10.27704 -10.23149 -10.20310 Alpha occ. eigenvalues -- -10.19544 -1.02014 -0.92869 -0.78138 -0.71690 Alpha occ. eigenvalues -- -0.61270 -0.58491 -0.49521 -0.49250 -0.43303 Alpha occ. eigenvalues -- -0.42378 -0.40225 -0.39400 -0.38340 -0.36455 Alpha occ. eigenvalues -- -0.33033 -0.24470 -0.23744 Alpha virt. eigenvalues -- 0.04011 0.07510 0.10284 0.11359 0.12955 Alpha virt. eigenvalues -- 0.14665 0.17196 0.18300 0.18966 0.23545 Alpha virt. eigenvalues -- 0.25475 0.30288 0.31639 0.43070 0.49850 Alpha virt. eigenvalues -- 0.52843 0.54734 0.57798 0.59163 0.62412 Alpha virt. eigenvalues -- 0.62727 0.65221 0.69056 0.70031 0.71683 Alpha virt. eigenvalues -- 0.77632 0.79334 0.81720 0.82490 0.84515 Alpha virt. eigenvalues -- 0.85993 0.87613 0.89995 0.93302 0.94506 Alpha virt. eigenvalues -- 0.94619 0.96275 1.05085 1.06202 1.09605 Alpha virt. eigenvalues -- 1.28232 1.32232 1.40124 1.42440 1.44514 Alpha virt. eigenvalues -- 1.60926 1.68530 1.70607 1.76922 1.80749 Alpha virt. eigenvalues -- 1.80879 1.81990 1.85069 1.90573 1.90888 Alpha virt. eigenvalues -- 1.93826 2.01729 2.03376 2.06142 2.07396 Alpha virt. eigenvalues -- 2.12938 2.17860 2.26018 2.37911 2.39744 Alpha virt. eigenvalues -- 2.43094 2.49244 2.53722 2.56994 2.66582 Alpha virt. eigenvalues -- 2.69175 2.70768 2.88945 3.02659 3.13547 Alpha virt. eigenvalues -- 3.92719 4.04961 4.13898 4.31991 4.49209 Alpha virt. eigenvalues -- 4.62879 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.286374 0.330031 -0.040667 -0.034978 0.619271 -0.023956 2 C 0.330031 5.325585 0.313259 -0.053537 -0.080387 0.363953 3 C -0.040667 0.313259 5.072118 0.352092 0.003107 -0.030325 4 C -0.034978 -0.053537 0.352092 4.885818 0.003580 0.003636 5 O 0.619271 -0.080387 0.003107 0.003580 8.040418 0.001080 6 H -0.023956 0.363953 -0.030325 0.003636 0.001080 0.548667 7 H -0.023965 0.363954 -0.030311 0.003638 0.001085 -0.029951 8 H 0.001880 -0.026810 0.376552 -0.031685 -0.000044 0.003363 9 H 0.001887 -0.026792 0.376525 -0.031683 -0.000044 -0.008247 10 H 0.001035 0.001769 -0.031594 0.381915 -0.000029 0.000275 11 H 0.001030 0.001792 -0.031575 0.381949 -0.000029 -0.000216 12 N 0.306685 -0.152189 -0.027316 0.273710 -0.084412 0.001745 13 H -0.013906 0.010655 0.003974 -0.027836 0.004682 -0.000214 7 8 9 10 11 12 1 C -0.023965 0.001880 0.001887 0.001035 0.001030 0.306685 2 C 0.363954 -0.026810 -0.026792 0.001769 0.001792 -0.152189 3 C -0.030311 0.376552 0.376525 -0.031594 -0.031575 -0.027316 4 C 0.003638 -0.031685 -0.031683 0.381915 0.381949 0.273710 5 O 0.001085 -0.000044 -0.000044 -0.000029 -0.000029 -0.084412 6 H -0.029951 0.003363 -0.008247 0.000275 -0.000216 0.001745 7 H 0.548663 -0.008254 0.003353 -0.000216 0.000270 0.001761 8 H -0.008254 0.568927 -0.035412 0.003450 -0.007681 0.001461 9 H 0.003353 -0.035412 0.568961 -0.007664 0.003438 0.001470 10 H -0.000216 0.003450 -0.007664 0.593863 -0.051200 -0.046271 11 H 0.000270 -0.007681 0.003438 -0.051200 0.593735 -0.046232 12 N 0.001761 0.001461 0.001470 -0.046271 -0.046232 7.065470 13 H -0.000213 -0.000100 -0.000100 -0.000424 -0.000415 0.294032 13 1 C -0.013906 2 C 0.010655 3 C 0.003974 4 C -0.027836 5 O 0.004682 6 H -0.000214 7 H -0.000213 8 H -0.000100 9 H -0.000100 10 H -0.000424 11 H -0.000415 12 N 0.294032 13 H 0.396463 Mulliken atomic charges: 1 1 C 0.589277 2 C -0.371284 3 C -0.305840 4 C -0.106620 5 O -0.508279 6 H 0.170190 7 H 0.170184 8 H 0.154352 9 H 0.154308 10 H 0.155091 11 H 0.155135 12 N -0.589915 13 H 0.333402 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.589277 2 C -0.030911 3 C 0.002821 4 C 0.203606 5 O -0.508279 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.256514 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.050782 2 C -0.029784 3 C 0.095977 4 C 0.401927 5 O -0.804976 6 H -0.012717 7 H -0.012689 8 H -0.029705 9 H -0.029675 10 H -0.070377 11 H -0.070188 12 N -0.686365 13 H 0.197789 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.050782 2 C -0.055190 3 C 0.036597 4 C 0.261362 5 O -0.804976 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.488576 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 529.5226 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9187 Y= -0.8748 Z= 0.0022 Tot= 4.0152 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.3024 YY= -31.0706 ZZ= -35.0463 XY= 0.1691 XZ= 0.0010 YZ= -0.0043 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.8293 YY= 5.4025 ZZ= 1.4268 XY= 0.1691 XZ= 0.0010 YZ= -0.0043 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.6759 YYY= -11.6820 ZZZ= 0.0047 XYY= -4.3367 XXY= -2.4818 XXZ= -0.0044 XZZ= -1.2976 YZZ= 0.7725 YYZ= 0.0060 XYZ= 0.0028 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -437.6081 YYYY= -200.9665 ZZZZ= -52.3066 XXXY= 0.0798 XXXZ= 0.0022 YYYX= 4.2076 YYYZ= -0.0109 ZZZX= -0.0035 ZZZY= -0.0056 XXYY= -100.5603 XXZZ= -70.5322 YYZZ= -43.8015 XXYZ= 0.0056 YYXZ= -0.0031 ZZXY= -0.4413 N-N= 2.381293723496D+02 E-N=-1.143880173179D+03 KE= 2.839473238318D+02 Exact polarizability: 57.201 -3.343 49.625 -0.002 -0.001 35.952 Approx polarizability: 83.954 -7.445 66.790 -0.009 0.006 51.840 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000305884 -0.001610386 0.000072724 2 6 0.000399971 0.000339066 -0.000030721 3 6 -0.000339971 0.000149537 0.000008512 4 6 0.000145587 -0.000321604 -0.000008810 5 8 -0.000100668 0.000955129 -0.000030565 6 1 -0.000008368 -0.000022313 0.000189800 7 1 -0.000002973 -0.000006025 -0.000184976 8 1 0.000068660 0.000002611 -0.000145895 9 1 0.000078586 0.000006768 0.000136630 10 1 -0.000204263 -0.000001635 -0.000140549 11 1 -0.000197065 -0.000003036 0.000147025 12 7 -0.000148683 0.000730043 -0.000003747 13 1 0.000003304 -0.000218155 -0.000009429 ------------------------------------------------------------------- Cartesian Forces: Max 0.001610386 RMS 0.000358079 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. 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 238.1293723496 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 104 RedAO= T NBF= 104 NBsUse= 104 1.00D-06 NBFU= 104 The nuclear repulsion energy is now 238.1293723496 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) = -286.628310422 A.U. after 9 cycles Convg = 0.4959D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 104 NBasis= 104 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 104 NOA= 23 NOB= 23 NVA= 81 NVB= 81 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. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.44D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 47.58 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.10083 -14.35718 -10.27725 -10.23469 -10.19961 Alpha occ. eigenvalues -- -10.18994 -1.02096 -0.93093 -0.77914 -0.71730 Alpha occ. eigenvalues -- -0.61142 -0.58568 -0.49492 -0.49428 -0.43213 Alpha occ. eigenvalues -- -0.42246 -0.40145 -0.39296 -0.38175 -0.36282 Alpha occ. eigenvalues -- -0.32786 -0.24753 -0.23748 Alpha virt. eigenvalues -- 0.04100 0.07446 0.10454 0.10661 0.13165 Alpha virt. eigenvalues -- 0.14650 0.17512 0.18413 0.19161 0.24067 Alpha virt. eigenvalues -- 0.25563 0.30445 0.31622 0.43047 0.49978 Alpha virt. eigenvalues -- 0.52657 0.54589 0.58174 0.59416 0.62471 Alpha virt. eigenvalues -- 0.63168 0.65282 0.68996 0.70041 0.71900 Alpha virt. eigenvalues -- 0.77616 0.79084 0.81666 0.82501 0.84978 Alpha virt. eigenvalues -- 0.86309 0.87455 0.89526 0.93526 0.94618 Alpha virt. eigenvalues -- 0.95312 0.95841 1.05105 1.06148 1.09568 Alpha virt. eigenvalues -- 1.28183 1.32152 1.40121 1.42337 1.44486 Alpha virt. eigenvalues -- 1.60983 1.68650 1.70619 1.77003 1.80793 Alpha virt. eigenvalues -- 1.80889 1.81883 1.85173 1.90515 1.91017 Alpha virt. eigenvalues -- 1.93975 2.01840 2.03367 2.06391 2.07264 Alpha virt. eigenvalues -- 2.13006 2.17772 2.26079 2.38052 2.39802 Alpha virt. eigenvalues -- 2.42992 2.49388 2.53853 2.57018 2.66572 Alpha virt. eigenvalues -- 2.69193 2.70682 2.88845 3.02639 3.13489 Alpha virt. eigenvalues -- 3.92383 4.04937 4.14173 4.32021 4.49223 Alpha virt. eigenvalues -- 4.63094 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.293791 0.334372 -0.039020 -0.036710 0.618610 -0.024330 2 C 0.334372 5.312001 0.312860 -0.053246 -0.079957 0.367155 3 C -0.039020 0.312860 5.070111 0.349997 0.003201 -0.030545 4 C -0.036710 -0.053246 0.349997 4.895839 0.003543 0.003682 5 O 0.618610 -0.079957 0.003201 0.003543 8.039716 0.000861 6 H -0.024330 0.367155 -0.030545 0.003682 0.000861 0.531160 7 H -0.024339 0.367159 -0.030527 0.003684 0.000866 -0.027207 8 H 0.001848 -0.026381 0.378298 -0.032295 -0.000045 0.003189 9 H 0.001855 -0.026363 0.378275 -0.032293 -0.000045 -0.007848 10 H 0.001081 0.001765 -0.030833 0.379715 -0.000028 0.000256 11 H 0.001076 0.001787 -0.030814 0.379741 -0.000029 -0.000208 12 N 0.297873 -0.150121 -0.028199 0.273727 -0.084365 0.001769 13 H -0.013142 0.011034 0.004052 -0.028706 0.005345 -0.000223 7 8 9 10 11 12 1 C -0.024339 0.001848 0.001855 0.001081 0.001076 0.297873 2 C 0.367159 -0.026381 -0.026363 0.001765 0.001787 -0.150121 3 C -0.030527 0.378298 0.378275 -0.030833 -0.030814 -0.028199 4 C 0.003684 -0.032295 -0.032293 0.379715 0.379741 0.273727 5 O 0.000866 -0.000045 -0.000045 -0.000028 -0.000029 -0.084365 6 H -0.027207 0.003189 -0.007848 0.000256 -0.000208 0.001769 7 H 0.531132 -0.007854 0.003179 -0.000209 0.000252 0.001784 8 H -0.007854 0.558996 -0.033915 0.003491 -0.007787 0.001491 9 H 0.003179 -0.033915 0.559005 -0.007770 0.003479 0.001500 10 H -0.000209 0.003491 -0.007770 0.607589 -0.053695 -0.047042 11 H 0.000252 -0.007787 0.003479 -0.053695 0.607487 -0.047002 12 N 0.001784 0.001491 0.001500 -0.047042 -0.047002 7.081303 13 H -0.000222 -0.000102 -0.000102 -0.000414 -0.000404 0.289213 13 1 C -0.013142 2 C 0.011034 3 C 0.004052 4 C -0.028706 5 O 0.005345 6 H -0.000223 7 H -0.000222 8 H -0.000102 9 H -0.000102 10 H -0.000414 11 H -0.000404 12 N 0.289213 13 H 0.414408 Mulliken atomic charges: 1 1 C 0.587033 2 C -0.372065 3 C -0.306856 4 C -0.106678 5 O -0.507673 6 H 0.182289 7 H 0.182301 8 H 0.161067 9 H 0.161043 10 H 0.146093 11 H 0.146117 12 N -0.591933 13 H 0.319263 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.587033 2 C -0.007475 3 C 0.015253 4 C 0.185532 5 O -0.507673 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.272670 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.050249 2 C -0.036447 3 C 0.094986 4 C 0.405981 5 O -0.802310 6 H -0.000998 7 H -0.000953 8 H -0.023664 9 H -0.023619 10 H -0.079928 11 H -0.079756 12 N -0.684187 13 H 0.180646 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.050249 2 C -0.038398 3 C 0.047703 4 C 0.246297 5 O -0.802310 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.503541 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 529.4762 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.8871 Y= -0.3976 Z= 0.0021 Tot= 3.9074 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.3110 YY= -31.0419 ZZ= -35.0038 XY= 0.3309 XZ= 0.0010 YZ= -0.0043 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.8588 YY= 5.4103 ZZ= 1.4484 XY= 0.3309 XZ= 0.0010 YZ= -0.0043 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.5549 YYY= -9.4623 ZZZ= 0.0045 XYY= -4.3891 XXY= -1.5726 XXZ= -0.0042 XZZ= -1.3603 YZZ= 1.2189 YYZ= 0.0059 XYZ= 0.0028 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -437.5891 YYYY= -200.6869 ZZZZ= -52.1608 XXXY= 1.0994 XXXZ= 0.0030 YYYX= 4.7138 YYYZ= -0.0111 ZZZX= -0.0040 ZZZY= -0.0052 XXYY= -100.7167 XXZZ= -70.5409 YYZZ= -43.5544 XXYZ= 0.0056 YYXZ= -0.0028 ZZXY= -0.1688 N-N= 2.381293723496D+02 E-N=-1.143893674211D+03 KE= 2.839499251436D+02 Exact polarizability: 57.137 -3.250 49.740 -0.002 -0.001 35.873 Approx polarizability: 83.705 -7.191 66.842 -0.009 0.006 51.727 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000680778 0.002786109 0.000074378 2 6 -0.000222318 -0.000354299 -0.000030985 3 6 -0.000081874 0.000315344 0.000008571 4 6 -0.000190488 0.000232221 -0.000008346 5 8 0.000375471 -0.001199744 -0.000030607 6 1 0.000067533 -0.000004690 -0.000131083 7 1 0.000073564 0.000010733 0.000136061 8 1 -0.000053997 0.000033332 0.000072553 9 1 -0.000045066 0.000037523 -0.000081918 10 1 0.000009677 -0.000092381 0.000209795 11 1 0.000017706 -0.000094451 -0.000202950 12 7 0.000797025 -0.001991999 -0.000008176 13 1 -0.000066455 0.000322302 -0.000007293 ------------------------------------------------------------------- Cartesian Forces: Max 0.002786109 RMS 0.000621519 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. 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 238.1293723496 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 104 RedAO= T NBF= 104 NBsUse= 104 1.00D-06 NBFU= 104 The nuclear repulsion energy is now 238.1293723496 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) = -286.628757302 A.U. after 8 cycles Convg = 0.5959D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 104 NBasis= 104 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 104 NOA= 23 NOB= 23 NVA= 81 NVB= 81 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. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.43D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 47.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.10048 -14.35557 -10.27715 -10.23309 -10.20135 Alpha occ. eigenvalues -- -10.19269 -1.02055 -0.92980 -0.78024 -0.71708 Alpha occ. eigenvalues -- -0.61206 -0.58530 -0.49482 -0.49355 -0.43258 Alpha occ. eigenvalues -- -0.42314 -0.40185 -0.39346 -0.38259 -0.36372 Alpha occ. eigenvalues -- -0.32913 -0.24611 -0.23746 Alpha virt. eigenvalues -- 0.04057 0.07501 0.10376 0.11018 0.13050 Alpha virt. eigenvalues -- 0.14647 0.17345 0.18371 0.19048 0.23805 Alpha virt. eigenvalues -- 0.25516 0.30366 0.31631 0.43058 0.49914 Alpha virt. eigenvalues -- 0.52757 0.54665 0.57985 0.59288 0.62442 Alpha virt. eigenvalues -- 0.62944 0.65248 0.69025 0.70038 0.71791 Alpha virt. eigenvalues -- 0.77625 0.79207 0.81704 0.82502 0.84746 Alpha virt. eigenvalues -- 0.86129 0.87548 0.89758 0.93408 0.94547 Alpha virt. eigenvalues -- 0.94979 0.96058 1.05095 1.06177 1.09586 Alpha virt. eigenvalues -- 1.28208 1.32192 1.40123 1.42388 1.44499 Alpha virt. eigenvalues -- 1.60954 1.68589 1.70614 1.76963 1.80771 Alpha virt. eigenvalues -- 1.80885 1.81937 1.85120 1.90544 1.90953 Alpha virt. eigenvalues -- 1.93901 2.01785 2.03370 2.06267 2.07330 Alpha virt. eigenvalues -- 2.12971 2.17816 2.26048 2.37982 2.39773 Alpha virt. eigenvalues -- 2.43043 2.49315 2.53787 2.57007 2.66576 Alpha virt. eigenvalues -- 2.69184 2.70725 2.88894 3.02649 3.13518 Alpha virt. eigenvalues -- 3.92551 4.04949 4.14036 4.32006 4.49216 Alpha virt. eigenvalues -- 4.62986 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.289996 0.332326 -0.039854 -0.035833 0.618916 -0.024651 2 C 0.332326 5.318597 0.313126 -0.053405 -0.080161 0.364248 3 C -0.039854 0.313126 5.070975 0.351223 0.003154 -0.031143 4 C -0.035833 -0.053405 0.351223 4.890700 0.003561 0.003762 5 O 0.618916 -0.080161 0.003154 0.003561 8.040081 0.000988 6 H -0.024651 0.364248 -0.031143 0.003762 0.000988 0.549594 7 H -0.023657 0.366864 -0.029731 0.003560 0.000954 -0.028558 8 H 0.001801 -0.026028 0.378829 -0.031400 -0.000043 0.003278 9 H 0.001934 -0.027150 0.375918 -0.032592 -0.000045 -0.008260 10 H 0.000997 0.001878 -0.031836 0.378923 -0.000029 0.000270 11 H 0.001112 0.001682 -0.030590 0.382663 -0.000028 -0.000212 12 N 0.302298 -0.151169 -0.027758 0.273730 -0.084376 0.001828 13 H -0.013537 0.010843 0.004012 -0.028269 0.005007 -0.000223 7 8 9 10 11 12 1 C -0.023657 0.001801 0.001934 0.000997 0.001112 0.302298 2 C 0.366864 -0.026028 -0.027150 0.001878 0.001682 -0.151169 3 C -0.029731 0.378829 0.375918 -0.031836 -0.030590 -0.027758 4 C 0.003560 -0.031400 -0.032592 0.378923 0.382663 0.273730 5 O 0.000954 -0.000043 -0.000045 -0.000029 -0.000028 -0.084376 6 H -0.028558 0.003278 -0.008260 0.000270 -0.000212 0.001828 7 H 0.530227 -0.007842 0.003262 -0.000213 0.000256 0.001704 8 H -0.007842 0.554071 -0.034653 0.003472 -0.007540 0.001431 9 H 0.003262 -0.034653 0.573976 -0.007913 0.003456 0.001531 10 H -0.000213 0.003472 -0.007913 0.611341 -0.052437 -0.047411 11 H 0.000256 -0.007540 0.003456 -0.052437 0.590124 -0.045870 12 N 0.001704 0.001431 0.001531 -0.047411 -0.045870 7.073287 13 H -0.000213 -0.000099 -0.000103 -0.000421 -0.000408 0.291737 13 1 C -0.013537 2 C 0.010843 3 C 0.004012 4 C -0.028269 5 O 0.005007 6 H -0.000223 7 H -0.000213 8 H -0.000099 9 H -0.000103 10 H -0.000421 11 H -0.000408 12 N 0.291737 13 H 0.405289 Mulliken atomic charges: 1 1 C 0.588152 2 C -0.371651 3 C -0.306323 4 C -0.106622 5 O -0.507978 6 H 0.169079 7 H 0.183386 8 H 0.164723 9 H 0.150638 10 H 0.143379 11 H 0.157793 12 N -0.590961 13 H 0.326384 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.588152 2 C -0.019186 3 C 0.009038 4 C 0.194550 5 O -0.507978 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.264576 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.050592 2 C -0.033112 3 C 0.095504 4 C 0.404009 5 O -0.803654 6 H -0.012143 7 H -0.001540 8 H -0.021534 9 H -0.031821 10 H -0.081167 11 H -0.069020 12 N -0.685411 13 H 0.189298 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.050592 2 C -0.046796 3 C 0.042149 4 C 0.253823 5 O -0.803654 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.496114 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 529.4994 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9026 Y= -0.6364 Z= -0.1703 Tot= 3.9578 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.3070 YY= -31.0554 ZZ= -35.0255 XY= 0.2502 XZ= -0.1179 YZ= -0.0585 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.8444 YY= 5.4073 ZZ= 1.4371 XY= 0.2502 XZ= -0.1179 YZ= -0.0585 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.6137 YYY= -10.5744 ZZZ= -0.3394 XYY= -4.3639 XXY= -2.0277 XXZ= -0.4600 XZZ= -1.3299 YZZ= 0.9957 YYZ= -0.3472 XYZ= 0.0382 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -437.6025 YYYY= -200.8163 ZZZZ= -52.2360 XXXY= 0.5893 XXXZ= -0.6377 YYYX= 4.4621 YYYZ= -0.2870 ZZZX= -0.3230 ZZZY= -0.1383 XXYY= -100.6383 XXZZ= -70.5385 YYZZ= -43.6786 XXYZ= -0.0059 YYXZ= -0.2488 ZZXY= -0.3044 N-N= 2.381293723496D+02 E-N=-1.143886882416D+03 KE= 2.839485915390D+02 Exact polarizability: 57.169 -3.297 49.677 0.082 0.039 35.913 Approx polarizability: 83.827 -7.317 66.805 0.097 0.054 51.784 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000183076 0.000586672 -0.000372805 2 6 0.000086356 -0.000007280 -0.000268035 3 6 -0.000215686 0.000224927 -0.000273377 4 6 -0.000028818 -0.000035719 -0.000729685 5 8 0.000139006 -0.000123326 0.000714617 6 1 -0.000020076 0.000091057 0.000087040 7 1 0.000086833 -0.000112633 0.000026183 8 1 -0.000109519 -0.000048754 0.000064030 9 1 0.000137097 0.000087083 0.000138426 10 1 0.000010198 -0.000157994 0.000231897 11 1 -0.000194401 0.000066463 0.000157163 12 7 0.000317724 -0.000639201 0.000866588 13 1 -0.000025638 0.000068704 -0.000642041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000866588 RMS 0.000311023 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. 104 basis functions, 196 primitive gaussians, 104 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 238.1293723496 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 104 RedAO= T NBF= 104 NBsUse= 104 1.00D-06 NBFU= 104 The nuclear repulsion energy is now 238.1293723496 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) = -286.628760500 A.U. after 8 cycles Convg = 0.4890D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 104 NBasis= 104 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 104 NOA= 23 NOB= 23 NVA= 81 NVB= 81 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. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 3.09D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 47.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.10048 -14.35556 -10.27714 -10.23308 -10.20136 Alpha occ. eigenvalues -- -10.19269 -1.02055 -0.92980 -0.78024 -0.71708 Alpha occ. eigenvalues -- -0.61206 -0.58530 -0.49478 -0.49359 -0.43258 Alpha occ. eigenvalues -- -0.42313 -0.40184 -0.39347 -0.38259 -0.36372 Alpha occ. eigenvalues -- -0.32913 -0.24611 -0.23746 Alpha virt. eigenvalues -- 0.04057 0.07502 0.10374 0.11019 0.13050 Alpha virt. eigenvalues -- 0.14647 0.17345 0.18372 0.19048 0.23805 Alpha virt. eigenvalues -- 0.25516 0.30366 0.31631 0.43058 0.49915 Alpha virt. eigenvalues -- 0.52757 0.54666 0.57985 0.59288 0.62442 Alpha virt. eigenvalues -- 0.62945 0.65249 0.69026 0.70038 0.71791 Alpha virt. eigenvalues -- 0.77624 0.79207 0.81708 0.82498 0.84747 Alpha virt. eigenvalues -- 0.86130 0.87548 0.89758 0.93407 0.94551 Alpha virt. eigenvalues -- 0.94978 0.96057 1.05094 1.06178 1.09586 Alpha virt. eigenvalues -- 1.28208 1.32192 1.40124 1.42387 1.44501 Alpha virt. eigenvalues -- 1.60954 1.68590 1.70613 1.76963 1.80772 Alpha virt. eigenvalues -- 1.80884 1.81937 1.85121 1.90545 1.90953 Alpha virt. eigenvalues -- 1.93901 2.01786 2.03370 2.06267 2.07329 Alpha virt. eigenvalues -- 2.12971 2.17816 2.26049 2.37982 2.39773 Alpha virt. eigenvalues -- 2.43043 2.49315 2.53788 2.57007 2.66576 Alpha virt. eigenvalues -- 2.69184 2.70725 2.88894 3.02649 3.13518 Alpha virt. eigenvalues -- 3.92551 4.04949 4.14036 4.32007 4.49216 Alpha virt. eigenvalues -- 4.62986 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.290009 0.332328 -0.039854 -0.035834 0.618919 -0.023648 2 C 0.332328 5.318594 0.313122 -0.053401 -0.080160 0.366862 3 C -0.039854 0.313122 5.070980 0.351223 0.003154 -0.029747 4 C -0.035834 -0.053401 0.351223 4.890693 0.003561 0.003558 5 O 0.618919 -0.080160 0.003154 0.003561 8.040072 0.000949 6 H -0.023648 0.366862 -0.029747 0.003558 0.000949 0.530233 7 H -0.024660 0.364253 -0.031127 0.003764 0.000993 -0.028556 8 H 0.001928 -0.027168 0.375942 -0.032594 -0.000045 0.003272 9 H 0.001808 -0.026011 0.378803 -0.031398 -0.000043 -0.007836 10 H 0.001116 0.001660 -0.030609 0.382638 -0.000028 0.000261 11 H 0.000993 0.001900 -0.031818 0.378960 -0.000030 -0.000213 12 N 0.302291 -0.151172 -0.027760 0.273720 -0.084377 0.001689 13 H -0.013537 0.010842 0.004012 -0.028267 0.005007 -0.000214 7 8 9 10 11 12 1 C -0.024660 0.001928 0.001808 0.001116 0.000993 0.302291 2 C 0.364253 -0.027168 -0.026011 0.001660 0.001900 -0.151172 3 C -0.031127 0.375942 0.378803 -0.030609 -0.031818 -0.027760 4 C 0.003764 -0.032594 -0.031398 0.382638 0.378960 0.273720 5 O 0.000993 -0.000045 -0.000043 -0.000028 -0.000030 -0.084377 6 H -0.028556 0.003272 -0.007836 0.000261 -0.000213 0.001689 7 H 0.549567 -0.008267 0.003268 -0.000212 0.000266 0.001844 8 H -0.008267 0.573971 -0.034655 0.003468 -0.007930 0.001522 9 H 0.003268 -0.034655 0.554109 -0.007524 0.003460 0.001440 10 H -0.000212 0.003468 -0.007524 0.590211 -0.052432 -0.045908 11 H 0.000266 -0.007930 0.003460 -0.052432 0.611197 -0.047371 12 N 0.001844 0.001522 0.001440 -0.045908 -0.047371 7.073336 13 H -0.000222 -0.000103 -0.000099 -0.000418 -0.000412 0.291738 13 1 C -0.013537 2 C 0.010842 3 C 0.004012 4 C -0.028267 5 O 0.005007 6 H -0.000214 7 H -0.000222 8 H -0.000103 9 H -0.000099 10 H -0.000418 11 H -0.000412 12 N 0.291738 13 H 0.405276 Mulliken atomic charges: 1 1 C 0.588142 2 C -0.371649 3 C -0.306322 4 C -0.106624 5 O -0.507971 6 H 0.183390 7 H 0.169089 8 H 0.150660 9 H 0.164677 10 H 0.157775 11 H 0.143430 12 N -0.590992 13 H 0.326395 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.588142 2 C -0.019170 3 C 0.009015 4 C 0.194580 5 O -0.507971 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.264597 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.050586 2 C -0.033113 3 C 0.095509 4 C 0.403994 5 O -0.803646 6 H -0.001570 7 H -0.012101 8 H -0.031871 9 H -0.021508 10 H -0.069183 11 H -0.080969 12 N -0.685434 13 H 0.189305 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.050586 2 C -0.046785 3 C 0.042130 4 C 0.253843 5 O -0.803646 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.496129 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 529.4992 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9026 Y= -0.6364 Z= 0.1746 Tot= 3.9580 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.3070 YY= -31.0554 ZZ= -35.0253 XY= 0.2502 XZ= 0.1199 YZ= 0.0498 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.8444 YY= 5.4072 ZZ= 1.4373 XY= 0.2502 XZ= 0.1199 YZ= 0.0498 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.6133 YYY= -10.5746 ZZZ= 0.3485 XYY= -4.3639 XXY= -2.0275 XXZ= 0.4513 XZZ= -1.3297 YZZ= 0.9954 YYZ= 0.3592 XYZ= -0.0326 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -437.6024 YYYY= -200.8167 ZZZZ= -52.2349 XXXY= 0.5904 XXXZ= 0.6429 YYYX= 4.4628 YYYZ= 0.2650 ZZZX= 0.3155 ZZZY= 0.1276 XXYY= -100.6384 XXZZ= -70.5382 YYZZ= -43.6779 XXYZ= 0.0171 YYXZ= 0.2430 ZZXY= -0.3055 N-N= 2.381293723496D+02 E-N=-1.143886936975D+03 KE= 2.839485946388D+02 Exact polarizability: 57.169 -3.297 49.677 -0.086 -0.040 35.912 Approx polarizability: 83.827 -7.317 66.805 -0.115 -0.043 51.784 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000184346 0.000587849 0.000519905 2 6 0.000086076 -0.000007806 0.000206291 3 6 -0.000215352 0.000225153 0.000290539 4 6 -0.000027367 -0.000035381 0.000712443 5 8 0.000139306 -0.000123191 -0.000775784 6 1 0.000081179 -0.000128303 -0.000021731 7 1 -0.000014299 0.000107057 -0.000081647 8 1 0.000127647 0.000082924 -0.000148518 9 1 -0.000100133 -0.000044590 -0.000072639 10 1 -0.000201904 0.000068255 -0.000151822 11 1 0.000017893 -0.000159639 -0.000223826 12 7 0.000316979 -0.000641645 -0.000878510 13 1 -0.000025680 0.000069317 0.000625298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000878510 RMS 0.000318512 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= 1.9547565373D-04 Isotropic polarizability= 47.59 Bohr**3. 1 2 3 1 0.571695D+02 2 -0.329710D+01 0.496783D+02 3 -0.198012D-02 -0.593452D-03 0.359118D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 5.1526527979D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 10 D= 5.3834485435D-04 Max difference in off-diagonal hyperpolarizabilities= 5.4430859177D-03 ZZX Final packed hyperpolarizability: K= 1 block: 1 1 0.868035D+02 K= 2 block: 1 2 1 0.168586D+02 2 -0.246972D+02 -0.303858D+02 K= 3 block: 1 2 3 1 0.485793D-01 2 0.325869D-01 0.285907D-01 3 0.442318D+02 0.208499D+02 0.890551D-01 Full mass-weighted force constant matrix: Low frequencies --- -133.7884 -0.0008 -0.0004 0.0009 13.3740 18.4518 Low frequencies --- 19.4829 120.0045 465.4763 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 5.5559489 4.2797083 18.5924722 Diagonal vibrational hyperpolarizability: 8.4568449 3.6292319 0.3062435 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 -- -133.7171 119.9346 465.4752 Red. masses -- 1.6749 3.7533 5.3729 Frc consts -- 0.0176 0.0318 0.6859 IR Inten -- 2.5838 0.9083 10.5144 Raman Activ -- 0.0935 0.4630 1.9447 Depolar (P) -- 0.7500 0.7500 0.5196 Depolar (U) -- 0.8571 0.8571 0.6838 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 -0.03 0.05 -0.18 0.00 2 6 0.00 0.00 0.12 0.00 0.00 -0.16 -0.13 -0.21 0.00 3 6 0.00 0.00 -0.14 0.00 0.00 0.10 -0.12 0.08 0.00 4 6 0.00 0.00 0.13 0.00 0.00 0.13 0.09 0.06 0.00 5 8 0.00 0.00 -0.02 0.00 0.00 0.23 0.05 0.39 0.00 6 1 0.09 -0.19 0.27 -0.11 0.18 -0.32 -0.30 -0.27 0.00 7 1 -0.09 0.18 0.27 0.11 -0.18 -0.32 -0.30 -0.26 0.01 8 1 -0.24 -0.15 -0.35 0.16 -0.02 0.19 -0.16 0.16 0.00 9 1 0.24 0.15 -0.35 -0.16 0.02 0.19 -0.17 0.16 0.00 10 1 -0.17 0.16 0.30 -0.29 0.05 0.32 0.16 0.13 0.00 11 1 0.16 -0.16 0.31 0.29 -0.05 0.32 0.16 0.13 0.00 12 7 0.00 0.00 -0.09 0.00 0.00 -0.32 0.07 -0.22 0.00 13 1 0.00 0.00 -0.04 0.00 0.00 0.00 0.26 -0.30 0.01 4 5 6 A A A Frequencies -- 479.6694 593.1505 637.5641 Red. masses -- 1.1618 2.1642 6.6423 Frc consts -- 0.1575 0.4486 1.5908 IR Inten -- 68.5490 59.8281 11.8723 Raman Activ -- 4.9312 0.1853 3.3674 Depolar (P) -- 0.7500 0.7499 0.3628 Depolar (U) -- 0.8571 0.8571 0.5324 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.11 0.00 0.00 0.26 -0.28 -0.11 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.06 0.17 -0.22 0.00 3 6 0.00 0.00 -0.02 0.00 0.00 -0.01 0.34 0.06 0.00 4 6 0.00 0.00 0.02 0.00 0.00 -0.03 0.12 0.18 0.00 5 8 0.00 0.00 -0.02 0.00 0.00 -0.12 -0.35 0.03 0.00 6 1 0.04 0.25 -0.16 0.08 0.39 -0.19 0.24 -0.16 -0.02 7 1 -0.04 -0.25 -0.16 -0.08 -0.39 -0.19 0.23 -0.16 0.02 8 1 -0.04 -0.03 -0.05 -0.07 0.02 -0.05 0.30 0.11 -0.01 9 1 0.04 0.03 -0.05 0.07 -0.02 -0.05 0.30 0.11 0.01 10 1 -0.01 0.03 0.04 -0.01 -0.01 -0.02 0.05 0.10 -0.01 11 1 0.01 -0.03 0.04 0.01 0.01 -0.02 0.05 0.10 0.01 12 7 0.00 0.00 0.01 0.00 0.00 -0.11 -0.01 0.04 0.00 13 1 0.00 0.00 -0.89 0.00 0.00 0.70 0.36 -0.12 0.00 7 8 9 A A A Frequencies -- 735.2795 790.9286 870.8827 Red. masses -- 6.5371 1.1731 5.1582 Frc consts -- 2.0823 0.4324 2.3050 IR Inten -- 1.3557 2.7077 3.2530 Raman Activ -- 5.4280 0.5554 13.7073 Depolar (P) -- 0.5628 0.7500 0.0918 Depolar (U) -- 0.7203 0.8571 0.1682 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.14 0.00 0.00 0.00 -0.08 -0.10 -0.08 0.00 2 6 0.20 0.02 0.00 0.00 0.00 0.04 0.02 0.42 0.00 3 6 0.14 0.26 0.00 0.00 0.00 0.09 0.02 0.10 0.00 4 6 -0.36 0.21 0.00 0.00 0.00 0.02 0.13 -0.17 0.00 5 8 0.16 -0.06 0.00 0.00 0.00 0.02 -0.13 0.03 0.00 6 1 0.06 -0.03 -0.01 -0.25 0.17 -0.15 0.11 0.44 0.02 7 1 0.06 -0.03 0.01 0.25 -0.17 -0.15 0.11 0.44 -0.02 8 1 0.21 0.12 -0.02 -0.40 -0.23 -0.26 0.10 0.01 0.01 9 1 0.20 0.11 0.02 0.40 0.23 -0.26 0.10 0.01 -0.01 10 1 -0.31 0.24 -0.02 0.07 -0.26 -0.15 0.21 -0.08 0.01 11 1 -0.31 0.24 0.02 -0.07 0.26 -0.15 0.21 -0.08 0.00 12 7 -0.24 -0.24 0.00 0.00 0.00 0.00 0.02 -0.29 0.00 13 1 -0.20 -0.26 0.00 0.00 0.00 0.04 0.08 -0.33 0.00 10 11 12 A A A Frequencies -- 919.6575 932.8769 1021.4189 Red. masses -- 2.6687 1.3572 2.3632 Frc consts -- 1.3298 0.6959 1.4526 IR Inten -- 1.2899 2.6401 10.3197 Raman Activ -- 4.6080 0.1365 3.9612 Depolar (P) -- 0.0838 0.7495 0.7240 Depolar (U) -- 0.1546 0.8568 0.8399 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.00 0.00 0.00 -0.10 -0.01 0.07 0.00 2 6 -0.14 -0.04 0.00 0.00 0.00 0.11 0.18 -0.11 0.00 3 6 0.20 0.20 0.00 0.00 0.00 -0.02 -0.16 0.12 0.00 4 6 0.05 -0.20 0.00 0.00 0.00 -0.09 0.12 -0.08 0.00 5 8 0.02 -0.01 0.00 0.00 0.00 0.02 -0.02 -0.03 0.00 6 1 -0.38 -0.12 -0.01 -0.23 0.27 -0.15 0.33 -0.03 -0.02 7 1 -0.38 -0.12 0.01 0.23 -0.27 -0.15 0.33 -0.03 0.02 8 1 0.13 0.26 -0.02 -0.11 0.33 0.04 -0.29 0.34 0.01 9 1 0.13 0.26 0.02 0.11 -0.33 0.04 -0.29 0.34 0.00 10 1 -0.08 -0.33 0.01 -0.16 0.39 0.19 0.17 0.02 0.02 11 1 -0.08 -0.33 -0.01 0.15 -0.39 0.19 0.17 0.01 -0.02 12 7 -0.07 0.05 0.00 0.00 0.00 0.04 -0.09 -0.03 0.00 13 1 -0.33 0.16 0.00 0.00 0.00 0.05 -0.42 0.11 0.00 13 14 15 A A A Frequencies -- 1099.3185 1101.0531 1204.7242 Red. masses -- 2.5498 1.7416 1.2349 Frc consts -- 1.8155 1.2440 1.0559 IR Inten -- 17.0756 0.0047 1.0068 Raman Activ -- 3.7783 0.1482 0.1389 Depolar (P) -- 0.7021 0.7498 0.7500 Depolar (U) -- 0.8250 0.8570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.08 0.00 0.00 0.00 -0.13 0.00 0.00 -0.05 2 6 -0.11 0.01 0.00 0.00 0.00 0.14 0.00 0.00 0.00 3 6 0.09 -0.14 0.00 0.00 0.00 -0.12 0.00 0.00 0.07 4 6 0.17 0.14 0.00 0.00 0.00 0.11 0.00 0.00 -0.10 5 8 0.03 -0.02 0.00 0.00 0.00 0.02 0.00 0.00 0.01 6 1 -0.12 0.02 0.00 0.23 0.39 -0.07 0.45 0.15 0.02 7 1 -0.12 0.00 0.00 -0.23 -0.39 -0.07 -0.45 -0.15 0.02 8 1 0.10 -0.12 0.01 0.35 -0.01 0.09 0.00 -0.27 -0.03 9 1 0.09 -0.12 -0.01 -0.35 0.02 0.09 0.00 0.27 -0.03 10 1 0.31 0.30 0.00 0.21 -0.25 -0.13 -0.42 -0.05 0.09 11 1 0.30 0.31 0.00 -0.21 0.25 -0.13 0.42 0.05 0.10 12 7 -0.17 -0.09 0.00 0.00 0.00 -0.01 0.00 0.00 0.04 13 1 -0.64 0.10 0.00 0.01 0.00 0.05 0.00 0.00 0.04 16 17 18 A A A Frequencies -- 1252.3463 1283.5554 1285.6692 Red. masses -- 1.1236 1.5738 1.0876 Frc consts -- 1.0382 1.5277 1.0592 IR Inten -- 0.1665 33.7333 0.9319 Raman Activ -- 16.0417 8.9067 9.4766 Depolar (P) -- 0.7500 0.5538 0.7485 Depolar (U) -- 0.8571 0.7129 0.8561 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 -0.01 0.14 0.00 0.00 -0.02 -0.02 2 6 0.00 0.00 -0.02 0.12 0.00 0.00 0.00 0.00 -0.05 3 6 0.00 0.00 0.09 -0.02 0.02 0.00 0.00 0.00 0.01 4 6 0.00 0.00 0.00 -0.06 -0.07 0.01 0.01 0.00 0.06 5 8 0.00 0.00 0.01 -0.04 -0.02 0.00 0.00 0.00 0.00 6 1 0.29 0.06 0.01 -0.47 -0.23 0.00 0.34 0.03 0.02 7 1 -0.29 -0.06 0.01 -0.53 -0.24 0.01 -0.30 -0.01 0.01 8 1 -0.11 -0.12 -0.03 0.03 -0.07 0.00 -0.32 0.48 0.00 9 1 0.11 0.12 -0.03 0.09 -0.16 0.00 0.34 -0.51 0.00 10 1 0.45 0.42 -0.03 0.25 0.26 0.01 -0.04 -0.21 -0.02 11 1 -0.45 -0.42 -0.03 0.25 0.30 -0.01 0.00 0.17 -0.02 12 7 0.00 0.00 -0.03 0.04 -0.04 0.00 0.00 0.01 0.00 13 1 0.00 0.00 0.01 0.10 -0.06 0.00 -0.03 0.02 0.00 19 20 21 A A A Frequencies -- 1287.8954 1332.3693 1388.8298 Red. masses -- 1.9628 1.6267 1.6771 Frc consts -- 1.9181 1.7014 1.9059 IR Inten -- 71.2418 31.9178 11.3240 Raman Activ -- 2.1728 4.9429 3.3089 Depolar (P) -- 0.7045 0.5572 0.7446 Depolar (U) -- 0.8266 0.7157 0.8536 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.20 0.00 -0.01 0.05 0.00 0.01 -0.13 0.00 2 6 -0.10 -0.05 0.00 -0.11 -0.09 0.00 0.01 0.05 0.00 3 6 0.11 -0.07 0.00 0.00 0.12 0.00 0.08 -0.08 0.00 4 6 -0.07 -0.02 0.01 -0.08 -0.06 0.00 -0.11 -0.05 0.00 5 8 0.02 -0.02 0.00 -0.01 0.00 0.00 -0.03 0.03 0.00 6 1 0.23 0.13 -0.03 0.37 0.15 -0.04 0.00 0.03 0.01 7 1 0.18 0.12 0.04 0.37 0.15 0.04 0.00 0.03 -0.01 8 1 -0.25 0.47 -0.01 0.26 -0.34 -0.02 -0.22 0.36 -0.01 9 1 -0.19 0.38 0.01 0.26 -0.34 0.02 -0.22 0.36 0.01 10 1 0.04 0.05 -0.02 0.19 0.24 0.01 0.14 0.31 0.04 11 1 0.05 0.08 0.02 0.19 0.24 -0.01 0.14 0.31 -0.04 12 7 0.01 -0.09 0.00 0.08 -0.02 0.00 0.09 0.04 0.00 13 1 0.48 -0.29 0.00 -0.24 0.12 0.00 -0.51 0.30 0.00 22 23 24 A A A Frequencies -- 1476.5133 1504.5341 1536.6245 Red. masses -- 1.9784 1.0986 1.0954 Frc consts -- 2.5412 1.4651 1.5240 IR Inten -- 44.9424 0.9935 5.8734 Raman Activ -- 2.3056 12.7965 10.2532 Depolar (P) -- 0.5853 0.7299 0.7242 Depolar (U) -- 0.7384 0.8438 0.8400 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.11 0.00 0.00 0.03 0.00 0.00 0.01 0.00 2 6 0.02 -0.03 0.00 -0.04 0.06 0.00 0.01 -0.03 0.00 3 6 0.01 0.00 0.00 -0.02 -0.01 0.00 -0.07 -0.04 0.00 4 6 -0.02 0.13 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 5 8 -0.07 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 6 1 -0.11 0.05 -0.09 0.20 -0.48 0.42 -0.07 0.14 -0.13 7 1 -0.11 0.05 0.09 0.20 -0.48 -0.42 -0.07 0.14 0.13 8 1 -0.11 -0.04 -0.08 0.14 0.09 0.12 0.42 0.27 0.40 9 1 -0.11 -0.04 0.08 0.14 0.09 -0.12 0.42 0.27 -0.40 10 1 -0.26 -0.39 -0.11 -0.02 -0.04 -0.02 -0.16 0.07 0.12 11 1 -0.26 -0.39 0.11 -0.02 -0.04 0.02 -0.16 0.07 -0.12 12 7 0.16 -0.13 0.00 0.02 -0.02 0.00 0.02 -0.01 0.00 13 1 -0.58 0.18 0.00 -0.07 0.01 0.00 -0.05 0.02 0.00 25 26 27 A A A Frequencies -- 1572.0666 1832.7685 3034.1090 Red. masses -- 1.0943 10.0085 1.0569 Frc consts -- 1.5934 19.8077 5.7328 IR Inten -- 3.6322 430.0423 70.7768 Raman Activ -- 20.2344 8.0358 124.3601 Depolar (P) -- 0.5426 0.5531 0.1223 Depolar (U) -- 0.7035 0.7123 0.2179 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.74 -0.01 0.00 0.00 0.00 0.00 2 6 -0.01 0.01 0.00 -0.05 -0.01 0.00 0.00 0.00 0.00 3 6 0.02 0.01 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 4 6 0.07 -0.04 0.00 -0.02 -0.02 0.00 -0.05 0.05 0.00 5 8 -0.01 0.00 0.00 -0.43 -0.01 0.00 0.00 0.00 0.00 6 1 0.02 -0.05 0.04 0.09 0.07 -0.03 0.00 0.00 -0.01 7 1 0.02 -0.05 -0.04 0.09 0.07 0.03 0.00 0.00 0.01 8 1 -0.12 -0.09 -0.12 -0.01 0.00 0.01 -0.03 -0.02 0.05 9 1 -0.12 -0.09 0.12 -0.01 0.00 -0.01 -0.03 -0.02 -0.05 10 1 -0.45 0.29 0.41 0.10 0.05 -0.04 0.29 -0.26 0.59 11 1 -0.45 0.29 -0.41 0.10 0.05 0.04 0.29 -0.26 -0.58 12 7 0.01 -0.02 0.00 -0.12 0.05 0.00 0.00 0.00 0.00 13 1 -0.01 -0.01 0.00 0.41 -0.16 0.00 -0.01 0.00 0.00 28 29 30 A A A Frequencies -- 3058.3270 3082.5336 3093.2409 Red. masses -- 1.1101 1.0604 1.0616 Frc consts -- 6.1177 5.9367 5.9844 IR Inten -- 33.9096 23.4420 23.2794 Raman Activ -- 85.0856 46.0736 154.1057 Depolar (P) -- 0.7500 0.3697 0.0285 Depolar (U) -- 0.8571 0.5399 0.0554 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.02 -0.06 0.00 -0.01 0.03 0.00 3 6 0.00 0.00 -0.02 0.03 0.02 0.00 0.05 0.03 0.00 4 6 0.00 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 -0.01 -0.13 0.34 0.52 0.06 -0.17 -0.26 7 1 0.00 0.00 -0.01 -0.13 0.34 -0.52 0.06 -0.17 0.26 8 1 -0.06 -0.03 0.09 -0.15 -0.10 0.26 -0.30 -0.19 0.52 9 1 0.06 0.03 0.09 -0.15 -0.10 -0.26 -0.30 -0.19 -0.52 10 1 -0.30 0.28 -0.56 -0.01 0.01 -0.02 -0.02 0.02 -0.05 11 1 0.30 -0.28 -0.56 -0.01 0.01 0.02 -0.02 0.02 0.05 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 3115.0920 3135.5890 3629.2501 Red. masses -- 1.1063 1.1057 1.0775 Frc consts -- 6.3250 6.4053 8.3619 IR Inten -- 0.1509 33.8973 25.4634 Raman Activ -- 69.0298 70.0947 122.3348 Depolar (P) -- 0.7500 0.7500 0.2687 Depolar (U) -- 0.8571 0.8571 0.4236 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.08 0.00 0.00 0.05 0.00 0.00 0.00 3 6 0.00 0.00 0.05 0.00 0.00 0.08 0.00 0.00 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.12 0.33 0.47 0.08 -0.22 -0.31 0.00 0.00 0.00 7 1 0.12 -0.33 0.47 -0.08 0.22 -0.31 0.00 0.00 0.00 8 1 0.19 0.12 -0.30 0.29 0.18 -0.47 0.00 0.00 0.00 9 1 -0.19 -0.12 -0.30 -0.29 -0.18 -0.47 0.00 0.00 0.00 10 1 -0.03 0.03 -0.06 -0.04 0.04 -0.07 0.00 0.00 0.00 11 1 0.03 -0.03 -0.06 0.04 -0.04 -0.07 0.00 0.00 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.07 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.39 -0.92 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 7 and mass 14.00307 Atom 13 has atomic number 1 and mass 1.00783 Molecular mass: 85.05276 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 253.70366 529.97111 750.19380 X 0.99999 -0.00370 0.00001 Y 0.00370 0.99999 -0.00005 Z -0.00001 0.00005 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.34140 0.16343 0.11546 Rotational constants (GHZ): 7.11358 3.40536 2.40570 1 imaginary frequencies ignored. Zero-point vibrational energy 292326.9 (Joules/Mol) 69.86781 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 172.56 669.71 690.14 853.41 917.31 (Kelvin) 1057.90 1137.97 1253.00 1323.18 1342.20 1469.59 1581.67 1584.17 1733.33 1801.84 1846.75 1849.79 1852.99 1916.98 1998.21 2124.37 2164.69 2210.86 2261.85 2636.94 4365.40 4400.25 4435.07 4450.48 4481.92 4511.41 5221.68 Zero-point correction= 0.111341 (Hartree/Particle) Thermal correction to Energy= 0.116191 Thermal correction to Enthalpy= 0.117135 Thermal correction to Gibbs Free Energy= 0.082871 Sum of electronic and zero-point Energies= -286.517353 Sum of electronic and thermal Energies= -286.512504 Sum of electronic and thermal Enthalpies= -286.511560 Sum of electronic and thermal Free Energies= -286.545824 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 72.911 17.716 72.114 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.235 Rotational 0.889 2.981 26.114 Vibrational 71.133 11.754 6.764 Vibration 1 0.609 1.933 3.101 Vibration 2 0.823 1.327 0.750 Vibration 3 0.836 1.295 0.711 Vibration 4 0.951 1.046 0.462 Q Log10(Q) Ln(Q) Total Bot 0.762047D-38 -38.118018 -87.769980 Total V=0 0.124562D+14 13.095387 30.153242 Vib (Bot) 0.217406D-50 -50.662728 -116.655243 Vib (Bot) 1 0.170393D+01 0.231453 0.532940 Vib (Bot) 2 0.363748D+00 -0.439199 -1.011294 Vib (Bot) 3 0.348769D+00 -0.457462 -1.053344 Vib (Bot) 4 0.253512D+00 -0.596002 -1.372345 Vib (V=0) 0.355366D+01 0.550676 1.267979 Vib (V=0) 1 0.227578D+01 0.357130 0.822322 Vib (V=0) 2 0.111831D+01 0.048564 0.111823 Vib (V=0) 3 0.110962D+01 0.045175 0.104020 Vib (V=0) 4 0.106060D+01 0.025550 0.058831 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.308310D+08 7.488988 17.244032 Rotational 0.113690D+06 5.055723 11.641231 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000496222 -0.000073495 0.000362894 2 6 0.000069272 0.000030857 0.000047591 3 6 -0.000305426 -0.000008532 0.000056541 4 6 0.000005707 0.000008587 -0.000044695 5 8 0.000185096 0.000030574 -0.000015626 6 1 0.000038460 -0.000025171 0.000001579 7 1 0.000033621 0.000020265 0.000017699 8 1 -0.000004060 0.000034974 0.000016231 9 1 0.000001024 -0.000025653 0.000025192 10 1 -0.000054099 -0.000031943 -0.000092626 11 1 -0.000046965 0.000025272 -0.000089485 12 7 0.000635461 0.000005884 -0.000325520 13 1 -0.000061868 0.000008381 0.000040227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000635461 RMS 0.000165708 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000496( 1) -0.000073( 14) 0.000363( 27) 2 C 0.000069( 2) 0.000031( 15) 0.000048( 28) 3 C -0.000305( 3) -0.000009( 16) 0.000057( 29) 4 C 0.000006( 4) 0.000009( 17) -0.000045( 30) 5 O 0.000185( 5) 0.000031( 18) -0.000016( 31) 6 H 0.000038( 6) -0.000025( 19) 0.000002( 32) 7 H 0.000034( 7) 0.000020( 20) 0.000018( 33) 8 H -0.000004( 8) 0.000035( 21) 0.000016( 34) 9 H 0.000001( 9) -0.000026( 22) 0.000025( 35) 10 H -0.000054( 10) -0.000032( 23) -0.000093( 36) 11 H -0.000047( 11) 0.000025( 24) -0.000089( 37) 12 N 0.000635( 12) 0.000006( 25) -0.000326( 38) 13 H -0.000062( 13) 0.000008( 26) 0.000040( 39) ------------------------------------------------------------------------ Internal Forces: Max 0.000635461 RMS 0.000165708 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 --- -0.00120 0.00318 0.01145 0.02939 0.03924 Eigenvalues --- 0.04343 0.04809 0.05494 0.05765 0.06087 Eigenvalues --- 0.06732 0.08013 0.09573 0.10672 0.11424 Eigenvalues --- 0.14478 0.16907 0.17684 0.21074 0.27310 Eigenvalues --- 0.27564 0.40546 0.42638 0.56185 0.68177 Eigenvalues --- 0.69304 0.77779 0.78594 0.81079 0.92083 Eigenvalues --- 0.92776 1.21380 1.67246 Eigenvalue 1 out of range, new value = 0.001200 Eigenvector: 1 X1 -0.00007 Y1 -0.04524 Z1 -0.00005 X2 -0.00011 Y2 0.12273 Z2 -0.00003 X3 -0.00001 Y3 -0.12465 Z3 0.00012 X4 0.00023 Y4 0.12129 Z4 -0.00009 X5 -0.00012 Y5 -0.06218 Z5 0.00000 X6 -0.18169 Y6 0.28240 Z6 0.11038 X7 0.18124 Y7 0.28262 Z7 -0.11041 X8 0.10315 Y8 -0.32334 Z8 0.24780 X9 -0.10315 Y9 -0.32382 Z9 -0.24704 X10 0.24761 Y10 0.30508 Z10 -0.00431 X11 -0.24660 Y11 0.30575 Z11 0.00404 X12 -0.00012 Y12 -0.16357 Z12 -0.00009 X13 -0.00001 Y13 -0.10163 Z13 -0.00013 Angle between quadratic step and forces= 76.79 degrees. Linear search not attempted -- first point. TrRot= 0.000147 0.000140 0.000008 -0.000038 -0.000051 -0.000038 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.38544 -0.00050 0.00000 -0.00014 0.00006 -1.38538 Y1 0.00054 -0.00007 0.00000 -0.00004 0.00021 0.00075 Z1 -1.03060 0.00036 0.00000 0.00077 0.00071 -1.02990 X2 -1.41154 0.00007 0.00000 -0.00014 -0.00009 -1.41163 Y2 -0.00024 0.00003 0.00000 -0.00098 -0.00073 -0.00097 Z2 1.86359 0.00005 0.00000 0.00048 0.00041 1.86400 X3 1.38360 -0.00031 0.00000 -0.00078 -0.00077 1.38283 Y3 0.00092 -0.00001 0.00000 0.00089 0.00093 0.00184 Z3 2.70221 0.00006 0.00000 0.00016 0.00024 2.70244 X4 2.97818 0.00001 0.00000 0.00007 0.00020 2.97838 Y4 -0.00140 0.00001 0.00000 -0.00081 -0.00090 -0.00230 Z4 0.22332 -0.00004 0.00000 -0.00031 -0.00015 0.22317 X5 -3.21350 0.00019 0.00000 0.00093 0.00120 -3.21230 Y5 -0.00047 0.00003 0.00000 0.00122 0.00160 0.00113 Z5 -2.43283 -0.00002 0.00000 -0.00027 -0.00043 -2.43326 X6 -2.45883 0.00004 0.00000 0.00165 0.00154 -2.45729 Y6 -1.66112 -0.00003 0.00000 -0.00235 -0.00202 -1.66314 Z6 2.51437 0.00000 0.00000 -0.00009 -0.00020 2.51417 X7 -2.46044 0.00003 0.00000 -0.00109 -0.00095 -2.46138 Y7 1.65923 0.00002 0.00000 -0.00191 -0.00159 1.65765 Z7 2.51535 0.00002 0.00000 0.00130 0.00118 2.51653 X8 1.83236 0.00000 0.00000 -0.00146 -0.00138 1.83097 Y8 1.66238 0.00003 0.00000 0.00250 0.00251 1.66489 Z8 3.84473 0.00002 0.00000 -0.00173 -0.00163 3.84310 X9 1.83288 0.00000 0.00000 0.00025 0.00007 1.83295 Y9 -1.65800 -0.00003 0.00000 0.00235 0.00235 -1.65565 Z9 3.84822 0.00003 0.00000 0.00205 0.00215 3.85037 X10 4.19854 -0.00005 0.00000 -0.00163 -0.00162 4.19693 Y10 -1.67433 -0.00003 0.00000 -0.00204 -0.00222 -1.67655 Z10 0.09771 -0.00009 0.00000 -0.00069 -0.00047 0.09724 X11 4.20331 -0.00005 0.00000 0.00082 0.00109 4.20439 Y11 1.66799 0.00003 0.00000 -0.00146 -0.00164 1.66636 Z11 0.09765 -0.00009 0.00000 -0.00134 -0.00112 0.09653 X12 1.09169 0.00064 0.00000 0.00073 0.00097 1.09266 Y12 0.00138 0.00001 0.00000 0.00020 0.00026 0.00164 Z12 -1.76839 -0.00033 0.00000 -0.00034 -0.00027 -1.76867 X13 1.52955 -0.00006 0.00000 -0.00065 -0.00031 1.52924 Y13 -0.00093 0.00001 0.00000 0.00122 0.00124 0.00031 Z13 -3.62768 0.00004 0.00000 -0.00050 -0.00041 -3.62809 Item Value Threshold Converged? Maximum Force 0.000635 0.000450 NO RMS Force 0.000166 0.000300 YES Maximum Displacement 0.002505 0.001800 NO RMS Displacement 0.001197 0.001200 YES Predicted change in Energy=-9.369603D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C4H7N1O1|PCUSER|16-Dec-2010|0||# B3L YP/6-31G* POP=FULL GFPRINT FREQ=RAMAN||2-Pyrrolidone||0,1|C,-0.7331452 849,0.0002855334,-0.5453724716|C,-0.7469536545,-0.0001244269,0.9861670 877|C,0.7321690438,0.0004850962,1.429945841|C,1.5759860394,-0.00074169 45,0.1181741055|O,-1.7005112055,-0.0002513411,-1.2873980854|H,-1.30115 72244,-0.8790251602,1.3305481817|H,-1.3020061138,0.8780280363,1.331063 5235|H,0.9696408031,0.8796952378,2.0345430519|H,0.9699195144,-0.877376 6745,2.0363896038|H,2.2217733977,-0.8860197652,0.0517077069|H,2.224294 9126,0.8826631915,0.0516749877|N,0.5776974675,0.0007303263,-0.93579231 24|H,0.8094052193,-0.0004934707,-1.9196835611||Version=x86-Win32-G03Re vB.04|State=1-A|HF=-286.6286948|RMSD=3.795e-009|RMSF=1.657e-004|Dipole =1.3825002,-0.0008745,0.7134845|DipoleDeriv=1.8557661,0.0003661,0.2524 055,0.0006912,0.2361604,0.0000806,0.1212304,0.0000153,1.0596562,0.0856 036,-0.0000129,0.0348648,0.0001155,0.1255109,0.0001359,-0.0066213,0.00 01157,-0.3104566,0.0470093,-0.0000286,0.0705865,0.0001055,0.1492356,0. 0000457,-0.0057716,-0.0001079,0.0902431,0.5040312,-0.0002471,0.1761213 ,0.0000525,0.3816171,-0.0001414,0.3314136,-0.0003149,0.3263466,-1.1618 509,-0.0000144,-0.3127942,-0.0003249,-0.3943311,-0.0002487,-0.5096591, -0.0000794,-0.8546977,-0.0246052,-0.0561051,-0.0015978,-0.0804029,-0.0 287689,0.0461086,0.0179055,0.0306687,0.0328307,-0.0247471,0.0561307,-0 .0013911,0.0803595,-0.0285505,-0.0461836,0.0180573,-0.0307518,0.032862 9,0.0098019,-0.0296637,-0.0312129,-0.0451015,-0.0562575,-0.1053998,-0. 0238755,-0.0653681,-0.0336372,0.0098708,0.0296665,-0.0314304,0.0451032 ,-0.0558461,0.1054496,-0.024082,0.0653826,-0.0340035,-0.1199504,0.0807 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0.00022509,0.00009718,-0.00031172,0.00024549,0.00018522,-0.00038946,0. 00024738,-0.00018724,-0.00038996,0.00010551,0.00019032,0.00024469,0.00 010274,-0.00018889,0.00023908,0.08513004,-0.00047804,-0.42989270,-0.09 405639,0.00050946,0.44645791||0.00049622,0.00007349,-0.00036289,-0.000 06927,-0.00003086,-0.00004759,0.00030543,0.00000853,-0.00005654,-0.000 00571,-0.00000859,0.00004469,-0.00018510,-0.00003057,0.00001563,-0.000 03846,0.00002517,-0.00000158,-0.00003362,-0.00002026,-0.00001770,0.000 00406,-0.00003497,-0.00001623,-0.00000102,0.00002565,-0.00002519,0.000 05410,0.00003194,0.00009263,0.00004697,-0.00002527,0.00008949,-0.00063 546,-0.00000588,0.00032552,0.00006187,-0.00000838,-0.00004023|||@ IT IS WELL TO REMEMBER THAT MAN IS A PART OF NATURE AND THAT HIS WORKS, WHATEVER THEY MAY BE, ARE NO MORE "UNNATURAL" THAN THE FLIGHT OF AN EAGLE OR THE PASSAGE OF A TORNADO. -- CHARLES MCCARRY IN "THE GREAT SOUTHWEST" Job cpu time: 0 days 0 hours 32 minutes 50.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 05:59:57 2010.