Entering Gaussian System, Link 0=g03 Input=a0005.gjf Output=a0005.log Initial command: l1.exe .\gxx.inp a0005.log /scrdir=.\ Entering Link 1 = l1.exe PID= 248. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 17-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ------------------ N-Methylethylamine ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.7009 -0.15103 -1.76822 C -0.68238 -0.04253 -0.24527 N 0.68631 -0.02145 0.26451 C 0.75561 0.12223 1.71342 H -1.72844 -0.20856 -2.14388 H -0.15689 -1.04282 -2.09577 H -0.22728 0.72355 -2.23292 H -1.18507 -0.91595 0.19245 H -1.27041 0.84215 0.07323 H 1.18526 0.75345 -0.17096 H 1.80258 0.19773 2.02567 H 0.3309 -0.77099 2.18761 H 0.21125 0.99956 2.11338 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 -0.700903 -0.151031 -1.768224 2 6 0 -0.682377 -0.042527 -0.245270 3 7 0 0.686305 -0.021453 0.264515 4 6 0 0.755609 0.122234 1.713424 5 1 0 -1.728443 -0.208563 -2.143884 6 1 0 -0.156890 -1.042817 -2.095768 7 1 0 -0.227283 0.723548 -2.232921 8 1 0 -1.185075 -0.915953 0.192453 9 1 0 -1.270412 0.842150 0.073234 10 1 0 1.185262 0.753446 -0.170960 11 1 0 1.802584 0.197731 2.025672 12 1 0 0.330896 -0.770986 2.187612 13 1 0 0.211248 0.999558 2.113376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526927 0.000000 3 N 2.464379 1.460690 0.000000 4 C 3.783910 2.435452 1.457665 0.000000 5 H 1.095568 2.174065 3.415612 4.599866 0.000000 6 H 1.094768 2.168193 2.706491 4.086556 1.779909 7 H 1.097792 2.178242 2.761677 4.111119 1.769248 8 H 2.159579 1.098717 2.075425 2.675339 2.500824 9 H 2.168344 1.109001 2.147357 2.704304 2.495877 10 H 2.631910 2.031544 1.019345 2.033208 3.647954 11 H 4.558808 3.374897 2.096615 1.095151 5.478907 12 H 4.134924 2.734280 2.094378 1.096848 4.828981 13 H 4.150023 2.729050 2.164816 1.107243 4.831792 6 7 8 9 10 6 H 0.000000 7 H 1.773080 0.000000 8 H 2.511815 3.080222 0.000000 9 H 3.081817 2.533877 1.764205 0.000000 10 H 2.955134 2.499572 2.921893 2.469380 0.000000 11 H 4.729140 4.746837 3.677919 3.697377 2.348425 12 H 4.319626 4.699607 2.509949 3.104350 2.935421 13 H 4.692942 4.377075 3.051040 2.526316 2.495489 11 12 13 11 H 0.000000 12 H 1.769323 0.000000 13 H 1.784087 1.776134 0.000000 Stoichiometry C3H9N Framework group C1[X(C3H9N)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.902520 -0.142513 -0.028253 2 6 0 0.521188 0.503351 0.051040 3 7 0 -0.535496 -0.491317 -0.115303 4 6 0 -1.875200 0.072722 -0.006501 5 1 0 2.692536 0.611932 0.055161 6 1 0 2.023409 -0.673964 -0.977707 7 1 0 2.048415 -0.865551 0.784814 8 1 0 0.412099 1.240199 -0.756632 9 1 0 0.428160 1.070755 0.999344 10 1 0 -0.419607 -1.213047 0.595149 11 1 0 -2.618170 -0.729061 -0.073565 12 1 0 -2.049619 0.758480 -0.844589 13 1 0 -2.059797 0.638122 0.927433 --------------------------------------------------------------------- Rotational constants (GHZ): 26.1185003 3.8927053 3.6470166 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 3.595242252822 -0.269310697569 -0.053391258670 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 3.595242252822 -0.269310697569 -0.053391258670 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 3.595242252822 -0.269310697569 -0.053391258670 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.595242252822 -0.269310697569 -0.053391258670 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.984902049770 0.951194807932 0.096451398054 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 0.984902049770 0.951194807932 0.096451398054 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 0.984902049770 0.951194807932 0.096451398054 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.984902049770 0.951194807932 0.096451398054 0.8000000000D+00 0.1000000000D+01 Atom N3 Shell 9 S 6 bf 31 - 31 -1.011940440298 -0.928455408926 -0.217890793928 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N3 Shell 10 SP 3 bf 32 - 35 -1.011940440298 -0.928455408926 -0.217890793928 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N3 Shell 11 SP 1 bf 36 - 39 -1.011940440298 -0.928455408926 -0.217890793928 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N3 Shell 12 D 1 bf 40 - 45 -1.011940440298 -0.928455408926 -0.217890793928 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.543615325497 0.137424720119 -0.012285096683 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 -3.543615325497 0.137424720119 -0.012285096683 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 -3.543615325497 0.137424720119 -0.012285096683 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.543615325497 0.137424720119 -0.012285096683 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 5.088155424286 1.156383041205 0.104238992443 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 5.088155424286 1.156383041205 0.104238992443 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 3.823688804289 -1.273607592308 -1.847599207517 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 3.823688804289 -1.273607592308 -1.847599207517 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 3.870943928157 -1.635654565653 1.483083138103 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 3.870943928157 -1.635654565653 1.483083138103 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 0.778753945324 2.343635976709 -1.429827072116 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 0.778753945324 2.343635976709 -1.429827072116 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 0.809104731316 2.023434291013 1.888486149578 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 0.809104731316 2.023434291013 1.888486149578 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 -0.792942689896 -2.292326511224 1.124668036519 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 28 S 1 bf 72 - 72 -0.792942689896 -2.292326511224 1.124668036519 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 29 S 3 bf 73 - 73 -4.947623933589 -1.377725217426 -0.139018557308 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 30 S 1 bf 74 - 74 -4.947623933589 -1.377725217426 -0.139018557308 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 31 S 3 bf 75 - 75 -3.873217824727 1.433318779996 -1.596041100590 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 32 S 1 bf 76 - 76 -3.873217824727 1.433318779996 -1.596041100590 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 33 S 3 bf 77 - 77 -3.892453165647 1.205876677277 1.752594922175 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 34 S 1 bf 78 - 78 -3.892453165647 1.205876677277 1.752594922175 0.1612777588D+00 0.1000000000D+01 There are 78 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. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.7302386798 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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. Keep R1 integrals in memory in canonical form, NReq= 5564832. 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) = -174.479528622 A.U. after 13 cycles Convg = 0.3338D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 78 NBasis= 78 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 78 NOA= 17 NOB= 17 NVA= 61 NVB= 61 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. Store integrals in memory, NReq= 5180183. 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. 10 vectors were produced by pass 5. 2 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.69D-15 Conv= 1.00D-12. Inverted reduced A of dimension 207 with in-core refinement. Isotropic polarizability for W= 0.000000 40.95 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.31133 -10.20192 -10.19669 -10.17221 -0.89357 Alpha occ. eigenvalues -- -0.74053 -0.65204 -0.59937 -0.47754 -0.44676 Alpha occ. eigenvalues -- -0.43787 -0.40755 -0.37800 -0.35464 -0.34507 Alpha occ. eigenvalues -- -0.34038 -0.21498 Alpha virt. eigenvalues -- 0.08827 0.12195 0.12877 0.15835 0.16049 Alpha virt. eigenvalues -- 0.17332 0.18354 0.18859 0.20005 0.22965 Alpha virt. eigenvalues -- 0.25235 0.26931 0.50506 0.51905 0.55537 Alpha virt. eigenvalues -- 0.57622 0.59229 0.61909 0.64842 0.69129 Alpha virt. eigenvalues -- 0.76356 0.77732 0.82606 0.85119 0.88372 Alpha virt. eigenvalues -- 0.89123 0.90972 0.91177 0.94840 0.95492 Alpha virt. eigenvalues -- 0.97559 0.98972 1.02975 1.06170 1.31098 Alpha virt. eigenvalues -- 1.39786 1.44131 1.46503 1.60977 1.66514 Alpha virt. eigenvalues -- 1.83737 1.89769 1.94634 1.97000 2.02054 Alpha virt. eigenvalues -- 2.06539 2.08441 2.18733 2.23543 2.25764 Alpha virt. eigenvalues -- 2.29863 2.39164 2.42943 2.45214 2.60757 Alpha virt. eigenvalues -- 2.73179 2.81615 3.89169 4.18945 4.25855 Alpha virt. eigenvalues -- 4.43017 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -14.31133 -10.20192 -10.19669 -10.17221 -0.89357 1 1 C 1S 0.00001 0.00356 -0.00003 0.99291 -0.03021 2 2S 0.00009 -0.00008 -0.00010 0.05003 0.05521 3 2PX 0.00001 0.00010 -0.00003 -0.00002 -0.02987 4 2PY -0.00001 -0.00008 -0.00002 -0.00002 0.00575 5 2PZ 0.00001 0.00000 0.00000 0.00005 0.00136 6 3S -0.00023 0.00456 0.00099 -0.01727 0.04222 7 3PX 0.00024 -0.00201 -0.00028 0.00105 -0.00878 8 3PY 0.00007 0.00093 0.00033 -0.00030 -0.00053 9 3PZ -0.00015 0.00002 0.00004 -0.00007 -0.00015 10 4XX -0.00006 -0.00038 0.00000 -0.00921 0.00430 11 4YY 0.00001 -0.00021 -0.00001 -0.00912 -0.00084 12 4ZZ -0.00001 -0.00012 -0.00005 -0.00911 -0.00110 13 4XY -0.00001 0.00014 -0.00001 0.00007 -0.00193 14 4XZ 0.00001 0.00003 0.00000 0.00000 -0.00032 15 4YZ -0.00001 -0.00001 0.00001 0.00000 -0.00006 16 2 C 1S -0.00001 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0.11095 67 8 H 1S -0.00001 -0.00049 -0.00001 -0.00085 0.00000 68 2S -0.00046 -0.00237 -0.00062 -0.00512 0.00036 69 9 H 1S -0.00001 -0.00011 0.00000 0.00046 -0.00001 70 2S -0.00023 0.00138 0.00035 0.00547 -0.00065 71 10 H 1S 0.00000 0.00001 0.00000 -0.00008 0.00000 72 2S -0.00001 -0.00020 -0.00001 -0.00073 0.00058 73 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 0.00000 0.00000 0.00000 75 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 0.00000 0.00000 -0.00004 0.00000 77 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00002 0.00000 0.00004 0.00000 66 67 68 69 70 66 2S 0.15013 67 8 H 1S 0.00042 0.21742 68 2S 0.00447 0.11538 0.16367 69 9 H 1S -0.00074 -0.00058 -0.00951 0.21724 70 2S -0.00483 -0.01030 -0.03570 0.12797 0.21519 71 10 H 1S 0.00055 0.00000 0.00074 -0.00001 -0.00077 72 2S 0.00474 0.00064 0.00617 -0.00047 -0.00428 73 11 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 74 2S 0.00001 0.00001 0.00003 0.00000 -0.00022 75 12 H 1S 0.00000 0.00000 0.00063 0.00000 -0.00011 76 2S 0.00001 0.00061 0.00606 -0.00009 -0.00181 77 13 H 1S 0.00000 0.00000 -0.00010 0.00000 0.00105 78 2S -0.00003 -0.00013 -0.00209 0.00109 0.01230 71 72 73 74 75 71 10 H 1S 0.21226 72 2S 0.08583 0.10348 73 11 H 1S -0.00002 -0.00056 0.21427 74 2S -0.00074 -0.00234 0.10851 0.14046 75 12 H 1S 0.00000 0.00054 -0.00038 -0.00578 0.21418 76 2S 0.00069 0.00526 -0.00538 -0.01479 0.10863 77 13 H 1S -0.00001 -0.00035 -0.00050 -0.00730 -0.00053 78 2S -0.00062 -0.00348 -0.00834 -0.02336 -0.00915 76 77 78 76 2S 0.14468 77 13 H 1S -0.00824 0.21480 78 2S -0.03009 0.12295 0.20140 Gross orbital populations: 1 1 1 C 1S 1.99187 2 2S 0.67824 3 2PX 0.69877 4 2PY 0.70899 5 2PZ 0.71807 6 3S 0.63396 7 3PX 0.29346 8 3PY 0.33683 9 3PZ 0.36199 10 4XX -0.00110 11 4YY 0.00008 12 4ZZ 0.00530 13 4XY 0.00954 14 4XZ 0.00270 15 4YZ 0.01079 16 2 C 1S 1.99201 17 2S 0.68678 18 2PX 0.67188 19 2PY 0.67909 20 2PZ 0.72451 21 3S 0.54214 22 3PX 0.19645 23 3PY 0.25180 24 3PZ 0.32396 25 4XX -0.00130 26 4YY -0.00077 27 4ZZ 0.00403 28 4XY 0.01352 29 4XZ 0.00585 30 4YZ 0.01809 31 3 N 1S 1.99182 32 2S 0.78146 33 2PX 0.73884 34 2PY 0.79117 35 2PZ 0.96286 36 3S 0.88530 37 3PX 0.31439 38 3PY 0.41456 39 3PZ 0.63500 40 4XX 0.00306 41 4YY 0.00106 42 4ZZ -0.01303 43 4XY 0.00899 44 4XZ 0.00543 45 4YZ 0.01074 46 4 C 1S 1.99181 47 2S 0.68316 48 2PX 0.65679 49 2PY 0.71800 50 2PZ 0.72377 51 3S 0.58595 52 3PX 0.21790 53 3PY 0.32976 54 3PZ 0.34995 55 4XX 0.00339 56 4YY 0.00081 57 4ZZ 0.00346 58 4XY 0.01376 59 4XZ 0.00772 60 4YZ 0.01253 61 5 H 1S 0.52634 62 2S 0.33041 63 6 H 1S 0.52458 64 2S 0.31607 65 7 H 1S 0.52732 66 2S 0.33579 67 8 H 1S 0.53412 68 2S 0.32730 69 9 H 1S 0.53339 70 2S 0.35974 71 10 H 1S 0.51720 72 2S 0.19364 73 11 H 1S 0.53012 74 2S 0.32332 75 12 H 1S 0.52974 76 2S 0.31995 77 13 H 1S 0.52987 78 2S 0.35318 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.082664 0.379947 -0.052861 0.005290 0.365853 0.372173 2 C 0.379947 4.851213 0.332812 -0.051327 -0.027216 -0.032547 3 N -0.052861 0.332812 6.841167 0.328458 0.003853 0.004206 4 C 0.005290 -0.051327 0.328458 4.946386 -0.000190 0.000048 5 H 0.365853 -0.027216 0.003853 -0.000190 0.574699 -0.026536 6 H 0.372173 -0.032547 0.004206 0.000048 -0.026536 0.557500 7 H 0.376394 -0.033586 -0.004478 0.000022 -0.031230 -0.033072 8 H -0.030131 0.379970 -0.049185 -0.002901 -0.003322 -0.006594 9 H -0.046497 0.357624 -0.053162 -0.004876 0.001027 0.006283 10 H -0.003176 -0.042858 0.305848 -0.041603 -0.000208 -0.000815 11 H -0.000246 0.005453 -0.033299 0.379445 0.000003 -0.000002 12 H 0.000090 -0.003832 -0.043247 0.383133 -0.000004 -0.000037 13 H -0.000016 -0.007631 -0.048469 0.356883 0.000019 0.000038 7 8 9 10 11 12 1 C 0.376394 -0.030131 -0.046497 -0.003176 -0.000246 0.000090 2 C -0.033586 0.379970 0.357624 -0.042858 0.005453 -0.003832 3 N -0.004478 -0.049185 -0.053162 0.305848 -0.033299 -0.043247 4 C 0.000022 -0.002901 -0.004876 -0.041603 0.379445 0.383133 5 H -0.031230 -0.003322 0.001027 -0.000208 0.000003 -0.000004 6 H -0.033072 -0.006594 0.006283 -0.000815 -0.000002 -0.000037 7 H 0.584168 0.005258 -0.006227 0.005876 0.000005 0.000011 8 H 0.005258 0.611853 -0.056091 0.007547 0.000039 0.007303 9 H -0.006227 -0.056091 0.688374 -0.005531 -0.000228 -0.002004 10 H 0.005876 0.007547 -0.005531 0.487394 -0.003661 0.006484 11 H 0.000005 0.000039 -0.000228 -0.003661 0.571748 -0.026326 12 H 0.000011 0.007303 -0.002004 0.006484 -0.026326 0.576122 13 H -0.000032 -0.002323 0.014443 -0.004452 -0.039495 -0.048005 13 1 C -0.000016 2 C -0.007631 3 N -0.048469 4 C 0.356883 5 H 0.000019 6 H 0.000038 7 H -0.000032 8 H -0.002323 9 H 0.014443 10 H -0.004452 11 H -0.039495 12 H -0.048005 13 H 0.662087 Mulliken atomic charges: 1 1 C -0.449486 2 C -0.108022 3 N -0.531645 4 C -0.298768 5 H 0.143251 6 H 0.159354 7 H 0.136892 8 H 0.138576 9 H 0.106865 10 H 0.289154 11 H 0.146563 12 H 0.150312 13 H 0.116953 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.009988 2 C 0.137419 3 N -0.242490 4 C 0.115060 5 H 0.000000 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 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.071121 2 C 0.416196 3 N -0.518566 4 C 0.383003 5 H -0.029265 6 H -0.013529 7 H -0.034578 8 H -0.058732 9 H -0.130909 10 H 0.094888 11 H -0.037563 12 H -0.032474 13 H -0.109593 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.006250 2 C 0.226555 3 N -0.423678 4 C 0.203373 5 H 0.000000 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 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 394.5720 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0396 Y= 0.2045 Z= 0.9358 Tot= 0.9587 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.3198 YY= -26.9602 ZZ= -27.7332 XY= 0.2649 XZ= -0.3235 YZ= -1.9016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6846 YY= 0.0442 ZZ= -0.7288 XY= 0.2649 XZ= -0.3235 YZ= -1.9016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.5197 YYY= -2.4939 ZZZ= 0.3007 XYY= -0.5618 XXY= -0.7498 XXZ= -0.7427 XZZ= 0.1445 YZZ= -0.2520 YYZ= 1.3262 XYZ= 0.9410 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -408.4753 YYYY= -75.6788 ZZZZ= -51.2279 XXXY= 7.0629 XXXZ= 1.7714 YYYX= 2.3733 YYYZ= -3.8356 ZZZX= -0.6259 ZZZY= -2.0002 XXYY= -78.7895 XXZZ= -77.2490 YYZZ= -20.2664 XXYZ= -0.7903 YYXZ= -0.2653 ZZXY= -1.5487 N-N= 1.327302386798D+02 E-N=-6.693642107411D+02 KE= 1.727362660069D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -14.31133 21.96010 2 (A)--O -10.20192 15.88607 3 (A)--O -10.19669 15.88344 4 (A)--O -10.17221 15.88218 5 (A)--O -0.89357 1.73074 6 (A)--O -0.74053 1.40387 7 (A)--O -0.65204 1.45124 8 (A)--O -0.59937 1.32564 9 (A)--O -0.47754 1.11866 10 (A)--O -0.44676 1.20859 11 (A)--O -0.43787 1.05409 12 (A)--O -0.40755 1.00133 13 (A)--O -0.37800 1.12614 14 (A)--O -0.35464 1.18556 15 (A)--O -0.34507 1.35786 16 (A)--O -0.34038 1.15170 17 (A)--O -0.21498 1.64091 18 (A)--V 0.08827 0.96941 19 (A)--V 0.12195 1.01026 20 (A)--V 0.12877 0.94090 21 (A)--V 0.15835 1.01181 22 (A)--V 0.16049 1.13663 23 (A)--V 0.17332 1.05450 24 (A)--V 0.18354 1.11697 25 (A)--V 0.18859 0.98267 26 (A)--V 0.20005 0.96029 27 (A)--V 0.22965 1.60699 28 (A)--V 0.25235 1.45011 29 (A)--V 0.26931 1.63129 30 (A)--V 0.50506 1.87727 31 (A)--V 0.51905 1.71078 32 (A)--V 0.55537 1.61696 33 (A)--V 0.57622 2.04999 34 (A)--V 0.59229 1.85146 35 (A)--V 0.61909 2.18219 36 (A)--V 0.64842 2.74497 37 (A)--V 0.69129 2.07893 38 (A)--V 0.76356 2.49364 39 (A)--V 0.77732 2.35308 40 (A)--V 0.82606 2.71597 41 (A)--V 0.85119 2.65492 42 (A)--V 0.88372 2.65192 43 (A)--V 0.89123 2.59812 44 (A)--V 0.90972 2.46552 45 (A)--V 0.91177 2.58971 46 (A)--V 0.94840 2.58534 47 (A)--V 0.95492 2.94422 48 (A)--V 0.97559 2.67832 49 (A)--V 0.98972 2.44876 50 (A)--V 1.02975 2.17844 51 (A)--V 1.06170 2.20865 52 (A)--V 1.31098 2.36142 53 (A)--V 1.39786 2.40887 54 (A)--V 1.44131 2.60333 55 (A)--V 1.46503 2.56588 56 (A)--V 1.60977 2.60525 57 (A)--V 1.66514 2.89697 58 (A)--V 1.83737 3.03768 59 (A)--V 1.89769 3.21126 60 (A)--V 1.94634 3.23346 61 (A)--V 1.97000 3.27271 62 (A)--V 2.02054 3.47878 63 (A)--V 2.06539 3.48556 64 (A)--V 2.08441 3.40296 65 (A)--V 2.18733 3.60327 66 (A)--V 2.23543 3.56181 67 (A)--V 2.25764 3.60604 68 (A)--V 2.29863 3.66086 69 (A)--V 2.39164 3.70968 70 (A)--V 2.42943 3.84747 71 (A)--V 2.45214 3.80099 72 (A)--V 2.60757 4.26249 73 (A)--V 2.73179 4.27776 74 (A)--V 2.81615 4.48989 75 (A)--V 3.89169 10.10133 76 (A)--V 4.18945 10.23117 77 (A)--V 4.25855 10.17148 78 (A)--V 4.43017 10.28226 Total kinetic energy from orbitals= 1.727362660069D+02 Exact polarizability: 47.720 0.386 38.764 0.025 -0.593 36.357 Approx polarizability: 53.560 0.757 53.213 0.263 -0.838 50.136 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004378 -0.000006085 0.000086982 2 6 -0.000006817 0.000060882 -0.000005088 3 7 0.000011182 -0.000011653 -0.000022069 4 6 -0.000067446 0.000061415 0.000058690 5 1 0.000011617 -0.000015051 0.000005907 6 1 -0.000010230 -0.000010886 -0.000045511 7 1 0.000019655 0.000000012 -0.000003245 8 1 0.000021923 -0.000010813 0.000006225 9 1 -0.000002230 -0.000003025 -0.000002440 10 1 -0.000027183 -0.000023385 -0.000012349 11 1 0.000008970 -0.000019817 -0.000019352 12 1 0.000018762 0.000004004 -0.000019070 13 1 0.000017420 -0.000025598 -0.000028680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086982 RMS 0.000028849 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000004( 1) -0.000006( 14) 0.000087( 27) 2 C -0.000007( 2) 0.000061( 15) -0.000005( 28) 3 N 0.000011( 3) -0.000012( 16) -0.000022( 29) 4 C -0.000067( 4) 0.000061( 17) 0.000059( 30) 5 H 0.000012( 5) -0.000015( 18) 0.000006( 31) 6 H -0.000010( 6) -0.000011( 19) -0.000046( 32) 7 H 0.000020( 7) 0.000000( 20) -0.000003( 33) 8 H 0.000022( 8) -0.000011( 21) 0.000006( 34) 9 H -0.000002( 9) -0.000003( 22) -0.000002( 35) 10 H -0.000027( 10) -0.000023( 23) -0.000012( 36) 11 H 0.000009( 11) -0.000020( 24) -0.000019( 37) 12 H 0.000019( 12) 0.000004( 25) -0.000019( 38) 13 H 0.000017( 13) -0.000026( 26) -0.000029( 39) ------------------------------------------------------------------------ Internal Forces: Max 0.000086982 RMS 0.000028849 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. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.7302386798 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 The nuclear repulsion energy is now 132.7302386798 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. Keep R1 integrals in memory in canonical form, NReq= 5564776. SCF Done: E(RB+HF-LYP) = -174.479643220 A.U. after 9 cycles Convg = 0.3195D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 78 NBasis= 78 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 78 NOA= 17 NOB= 17 NVA= 61 NVB= 61 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. Store integrals in memory, NReq= 5178273. 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. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 6.26D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 40.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30983 -10.20337 -10.19152 -10.17746 -0.89221 Alpha occ. eigenvalues -- -0.74262 -0.64996 -0.60055 -0.47709 -0.44699 Alpha occ. eigenvalues -- -0.43809 -0.40602 -0.37846 -0.35484 -0.34666 Alpha occ. eigenvalues -- -0.34152 -0.21340 Alpha virt. eigenvalues -- 0.08829 0.12104 0.12912 0.15725 0.15794 Alpha virt. eigenvalues -- 0.17718 0.18204 0.19173 0.19736 0.23109 Alpha virt. eigenvalues -- 0.24972 0.27036 0.50424 0.51985 0.55197 Alpha virt. eigenvalues -- 0.57499 0.59606 0.61913 0.64703 0.68947 Alpha virt. eigenvalues -- 0.76564 0.77870 0.82777 0.85225 0.87917 Alpha virt. eigenvalues -- 0.88767 0.91150 0.91283 0.94854 0.95543 Alpha virt. eigenvalues -- 0.97721 0.98789 1.03020 1.06226 1.30941 Alpha virt. eigenvalues -- 1.40019 1.44213 1.46462 1.60891 1.66425 Alpha virt. eigenvalues -- 1.83701 1.89698 1.94532 1.96948 2.02131 Alpha virt. eigenvalues -- 2.06688 2.08555 2.18734 2.23636 2.25610 Alpha virt. eigenvalues -- 2.29763 2.39059 2.42945 2.45350 2.60758 Alpha virt. eigenvalues -- 2.73175 2.81700 3.89319 4.18567 4.26298 Alpha virt. eigenvalues -- 4.42797 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.089033 0.378384 -0.053110 0.005273 0.363531 0.371092 2 C 0.378384 4.848931 0.334677 -0.051297 -0.027286 -0.032160 3 N -0.053110 0.334677 6.841280 0.326316 0.003903 0.004556 4 C 0.005273 -0.051297 0.326316 4.947044 -0.000189 0.000048 5 H 0.363531 -0.027286 0.003903 -0.000189 0.586304 -0.027185 6 H 0.371092 -0.032160 0.004556 0.000048 -0.027185 0.560904 7 H 0.375785 -0.033230 -0.004393 0.000019 -0.032117 -0.033459 8 H -0.030300 0.380079 -0.049155 -0.002735 -0.003366 -0.006679 9 H -0.047167 0.356624 -0.052922 -0.004381 0.001174 0.006368 10 H -0.003388 -0.043194 0.305878 -0.041442 -0.000208 -0.000829 11 H -0.000247 0.005422 -0.032925 0.380868 0.000003 -0.000002 12 H 0.000097 -0.003992 -0.042942 0.383435 -0.000004 -0.000038 13 H -0.000008 -0.007947 -0.048403 0.359043 0.000020 0.000039 7 8 9 10 11 12 1 C 0.375785 -0.030300 -0.047167 -0.003388 -0.000247 0.000097 2 C -0.033230 0.380079 0.356624 -0.043194 0.005422 -0.003992 3 N -0.004393 -0.049155 -0.052922 0.305878 -0.032925 -0.042942 4 C 0.000019 -0.002735 -0.004381 -0.041442 0.380868 0.383435 5 H -0.032117 -0.003366 0.001174 -0.000208 0.000003 -0.000004 6 H -0.033459 -0.006679 0.006368 -0.000829 -0.000002 -0.000038 7 H 0.587877 0.005298 -0.006305 0.005872 0.000005 0.000011 8 H 0.005298 0.611812 -0.056253 0.007566 0.000033 0.007272 9 H -0.006305 -0.056253 0.689733 -0.005598 -0.000229 -0.001998 10 H 0.005872 0.007566 -0.005598 0.488190 -0.003659 0.006430 11 H 0.000005 0.000033 -0.000229 -0.003659 0.560885 -0.025640 12 H 0.000011 0.007272 -0.001998 0.006430 -0.025640 0.571512 13 H -0.000032 -0.002305 0.014330 -0.004387 -0.038426 -0.047165 13 1 C -0.000008 2 C -0.007947 3 N -0.048403 4 C 0.359043 5 H 0.000020 6 H 0.000039 7 H -0.000032 8 H -0.002305 9 H 0.014330 10 H -0.004387 11 H -0.038426 12 H -0.047165 13 H 0.654988 Mulliken atomic charges: 1 1 C -0.448976 2 C -0.105013 3 N -0.532760 4 C -0.302005 5 H 0.135420 6 H 0.157346 7 H 0.134669 8 H 0.138733 9 H 0.106624 10 H 0.288771 11 H 0.153913 12 H 0.153023 13 H 0.120255 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.021541 2 C 0.140345 3 N -0.243989 4 C 0.125185 5 H 0.000000 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 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.074104 2 C 0.415882 3 N -0.518564 4 C 0.378483 5 H -0.036842 6 H -0.015802 7 H -0.037047 8 H -0.058045 9 H -0.131494 10 H 0.094055 11 H -0.030046 12 H -0.029680 13 H -0.105005 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.015586 2 C 0.226342 3 N -0.424508 4 C 0.213752 5 H 0.000000 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 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 394.5782 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2687 Y= 0.2025 Z= 0.9356 Tot= 0.9943 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.3333 YY= -26.9592 ZZ= -27.7290 XY= 0.2598 XZ= -0.3313 YZ= -1.9010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6739 YY= 0.0480 ZZ= -0.7218 XY= 0.2598 XZ= -0.3313 YZ= -1.9010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.4769 YYY= -2.5035 ZZZ= 0.3106 XYY= -0.8181 XXY= -0.8487 XXZ= -0.7391 XZZ= -0.0311 YZZ= -0.2191 YYZ= 1.3161 XYZ= 0.9213 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -408.7707 YYYY= -75.6825 ZZZZ= -51.2122 XXXY= 7.0574 XXXZ= 1.7229 YYYX= 2.3696 YYYZ= -3.8364 ZZZX= -0.6470 ZZZY= -2.0008 XXYY= -78.7834 XXZZ= -77.2250 YYZZ= -20.2654 XXYZ= -0.7749 YYXZ= -0.2761 ZZXY= -1.5678 N-N= 1.327302386798D+02 E-N=-6.693641085414D+02 KE= 1.727362019330D+02 Exact polarizability: 47.697 0.440 38.775 0.058 -0.591 36.350 Approx polarizability: 53.528 0.863 53.239 0.327 -0.836 50.131 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040904 0.000044365 -0.000031350 2 6 -0.000874085 -0.000447363 0.000149508 3 7 0.001367173 0.000004376 -0.000050141 4 6 -0.000996620 0.000478916 0.000015267 5 1 0.000200675 0.000209912 0.000019487 6 1 -0.000041079 -0.000109807 -0.000079595 7 1 -0.000050194 -0.000122856 0.000041897 8 1 0.000008781 -0.000005064 0.000037745 9 1 0.000176286 0.000117219 0.000026537 10 1 -0.000109160 0.000047731 0.000069332 11 1 0.000218221 0.000213779 -0.000039753 12 1 -0.000041987 -0.000173641 0.000057995 13 1 0.000182892 -0.000257566 -0.000216928 ------------------------------------------------------------------- Cartesian Forces: Max 0.001367173 RMS 0.000341674 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. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.7302386798 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 The nuclear repulsion energy is now 132.7302386798 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. Keep R1 integrals in memory in canonical form, NReq= 5564776. SCF Done: E(RB+HF-LYP) = -174.479584433 A.U. after 9 cycles Convg = 0.3101D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 78 NBasis= 78 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 78 NOA= 17 NOB= 17 NVA= 61 NVB= 61 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. Store integrals in memory, NReq= 5178273. 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. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 3.17D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 40.96 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.31287 -10.20187 -10.20049 -10.16698 -0.89500 Alpha occ. eigenvalues -- -0.73867 -0.65416 -0.59802 -0.47827 -0.44689 Alpha occ. eigenvalues -- -0.43810 -0.40893 -0.37844 -0.35339 -0.34371 Alpha occ. eigenvalues -- -0.33831 -0.21656 Alpha virt. eigenvalues -- 0.08733 0.12201 0.12855 0.15817 0.16148 Alpha virt. eigenvalues -- 0.17046 0.18384 0.18857 0.20359 0.22831 Alpha virt. eigenvalues -- 0.25503 0.26859 0.50565 0.51793 0.55818 Alpha virt. eigenvalues -- 0.57754 0.58898 0.61924 0.65002 0.69313 Alpha virt. eigenvalues -- 0.76142 0.77580 0.82411 0.85011 0.88720 Alpha virt. eigenvalues -- 0.89405 0.90844 0.91188 0.94728 0.95415 Alpha virt. eigenvalues -- 0.97491 0.99228 1.02934 1.06124 1.31249 Alpha virt. eigenvalues -- 1.39548 1.44051 1.46539 1.61068 1.66602 Alpha virt. eigenvalues -- 1.83764 1.89831 1.94729 1.97052 2.01980 Alpha virt. eigenvalues -- 2.06371 2.08349 2.18713 2.23435 2.25917 Alpha virt. eigenvalues -- 2.29977 2.39281 2.42943 2.45086 2.60753 Alpha virt. eigenvalues -- 2.73184 2.81534 3.89017 4.19313 4.25414 Alpha virt. eigenvalues -- 4.43240 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.076977 0.381117 -0.052618 0.005306 0.367962 0.373194 2 C 0.381117 4.854161 0.330778 -0.051382 -0.027127 -0.032929 3 N -0.052618 0.330778 6.841366 0.330374 0.003804 0.003872 4 C 0.005306 -0.051382 0.330374 4.946305 -0.000191 0.000047 5 H 0.367962 -0.027127 0.003804 -0.000191 0.563349 -0.025886 6 H 0.373194 -0.032929 0.003872 0.000047 -0.025886 0.554149 7 H 0.376978 -0.033935 -0.004563 0.000024 -0.030359 -0.032698 8 H -0.029952 0.379833 -0.049224 -0.003063 -0.003280 -0.006515 9 H -0.045833 0.358559 -0.053394 -0.005365 0.000889 0.006203 10 H -0.002955 -0.042521 0.305784 -0.041761 -0.000208 -0.000801 11 H -0.000245 0.005484 -0.033665 0.377850 0.000003 -0.000002 12 H 0.000084 -0.003668 -0.043560 0.382805 -0.000004 -0.000037 13 H -0.000023 -0.007304 -0.048524 0.354603 0.000019 0.000038 7 8 9 10 11 12 1 C 0.376978 -0.029952 -0.045833 -0.002955 -0.000245 0.000084 2 C -0.033935 0.379833 0.358559 -0.042521 0.005484 -0.003668 3 N -0.004563 -0.049224 -0.053394 0.305784 -0.033665 -0.043560 4 C 0.000024 -0.003063 -0.005365 -0.041761 0.377850 0.382805 5 H -0.030359 -0.003280 0.000889 -0.000208 0.000003 -0.000004 6 H -0.032698 -0.006515 0.006203 -0.000801 -0.000002 -0.000037 7 H 0.580489 0.005220 -0.006154 0.005884 0.000005 0.000011 8 H 0.005220 0.611919 -0.055948 0.007531 0.000045 0.007339 9 H -0.006154 -0.055948 0.687064 -0.005469 -0.000227 -0.002011 10 H 0.005884 0.007531 -0.005469 0.486605 -0.003662 0.006541 11 H 0.000005 0.000045 -0.000227 -0.003662 0.582854 -0.027019 12 H 0.000011 0.007339 -0.002011 0.006541 -0.027019 0.580786 13 H -0.000032 -0.002343 0.014564 -0.004520 -0.040583 -0.048873 13 1 C -0.000023 2 C -0.007304 3 N -0.048524 4 C 0.354603 5 H 0.000019 6 H 0.000038 7 H -0.000032 8 H -0.002343 9 H 0.014564 10 H -0.004520 11 H -0.040583 12 H -0.048873 13 H 0.669336 Mulliken atomic charges: 1 1 C -0.449992 2 C -0.111067 3 N -0.530430 4 C -0.295553 5 H 0.151029 6 H 0.161365 7 H 0.139129 8 H 0.138436 9 H 0.107121 10 H 0.289552 11 H 0.139161 12 H 0.147606 13 H 0.113642 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.001531 2 C 0.134491 3 N -0.240877 4 C 0.104856 5 H 0.000000 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 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.068090 2 C 0.416409 3 N -0.518505 4 C 0.387492 5 H -0.021703 6 H -0.011219 7 H -0.032070 8 H -0.059366 9 H -0.130303 10 H 0.095749 11 H -0.045104 12 H -0.035244 13 H -0.114227 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.003099 2 C 0.226739 3 N -0.422755 4 C 0.192917 5 H 0.000000 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 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 394.5692 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1897 Y= 0.2062 Z= 0.9358 Tot= 0.9769 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.3097 YY= -26.9618 ZZ= -27.7379 XY= 0.2694 XZ= -0.3155 YZ= -1.9024 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6934 YY= 0.0413 ZZ= -0.7348 XY= 0.2694 XZ= -0.3155 YZ= -1.9024 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5618 YYY= -2.4849 ZZZ= 0.2903 XYY= -0.3053 XXY= -0.6514 XXZ= -0.7469 XZZ= 0.3205 YZZ= -0.2853 YYZ= 1.3361 XYZ= 0.9608 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -408.2301 YYYY= -75.6780 ZZZZ= -51.2456 XXXY= 7.0603 XXXZ= 1.8208 YYYX= 2.3757 YYYZ= -3.8354 ZZZX= -0.6040 ZZZY= -2.0001 XXYY= -78.8028 XXZZ= -77.2769 YYZZ= -20.2683 XXYZ= -0.8069 YYXZ= -0.2543 ZZXY= -1.5293 N-N= 1.327302386798D+02 E-N=-6.693640319736D+02 KE= 1.727363704430D+02 Exact polarizability: 47.760 0.332 38.754 -0.010 -0.594 36.362 Approx polarizability: 53.621 0.651 53.195 0.197 -0.839 50.145 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000117839 0.000012842 0.000011879 2 6 0.000877705 0.000451033 -0.000025567 3 7 -0.001331138 -0.000047397 0.000016563 4 6 0.000944287 -0.000312351 0.000120808 5 1 -0.000194711 -0.000211270 -0.000050553 6 1 0.000135547 0.000089853 0.000057887 7 1 0.000042404 0.000083945 -0.000041864 8 1 -0.000039296 -0.000026350 -0.000069151 9 1 -0.000169165 -0.000114586 -0.000026285 10 1 0.000160558 -0.000008330 -0.000103973 11 1 -0.000211993 -0.000253111 -0.000001894 12 1 0.000055342 0.000124521 -0.000058865 13 1 -0.000151701 0.000211201 0.000171015 ------------------------------------------------------------------- Cartesian Forces: Max 0.001331138 RMS 0.000328417 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. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.7302386798 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 The nuclear repulsion energy is now 132.7302386798 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. Keep R1 integrals in memory in canonical form, NReq= 5564776. SCF Done: E(RB+HF-LYP) = -174.479445790 A.U. after 8 cycles Convg = 0.9024D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 78 NBasis= 78 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 78 NOA= 17 NOB= 17 NVA= 61 NVB= 61 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. Store integrals in memory, NReq= 5178273. 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. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.23D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 40.99 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.31086 -10.20326 -10.19708 -10.17193 -0.89345 Alpha occ. eigenvalues -- -0.74081 -0.65217 -0.59984 -0.47775 -0.44729 Alpha occ. eigenvalues -- -0.43795 -0.40784 -0.37816 -0.35486 -0.34537 Alpha occ. eigenvalues -- -0.34074 -0.21476 Alpha virt. eigenvalues -- 0.08870 0.12189 0.12814 0.15769 0.16103 Alpha virt. eigenvalues -- 0.17374 0.18150 0.18720 0.19962 0.22983 Alpha virt. eigenvalues -- 0.25220 0.26875 0.50473 0.51899 0.55509 Alpha virt. eigenvalues -- 0.57506 0.59253 0.61898 0.64826 0.69092 Alpha virt. eigenvalues -- 0.76470 0.77674 0.82461 0.85089 0.88350 Alpha virt. eigenvalues -- 0.89168 0.90869 0.91173 0.94778 0.95607 Alpha virt. eigenvalues -- 0.97457 0.99007 1.02984 1.06180 1.31121 Alpha virt. eigenvalues -- 1.39710 1.44111 1.46451 1.60967 1.66509 Alpha virt. eigenvalues -- 1.83739 1.89726 1.94612 1.96981 2.02009 Alpha virt. eigenvalues -- 2.06518 2.08418 2.18713 2.23469 2.25787 Alpha virt. eigenvalues -- 2.29862 2.39170 2.42921 2.45172 2.60747 Alpha virt. eigenvalues -- 2.73156 2.81607 3.89220 4.18922 4.25823 Alpha virt. eigenvalues -- 4.42945 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.081402 0.380466 -0.052953 0.005291 0.364022 0.373259 2 C 0.380466 4.852335 0.334519 -0.051336 -0.027794 -0.032397 3 N -0.052953 0.334519 6.834085 0.329513 0.003914 0.004130 4 C 0.005291 -0.051336 0.329513 4.946344 -0.000194 0.000047 5 H 0.364022 -0.027794 0.003914 -0.000194 0.583606 -0.026742 6 H 0.373259 -0.032397 0.004130 0.000047 -0.026742 0.550921 7 H 0.378027 -0.033281 -0.004396 0.000025 -0.031295 -0.032017 8 H -0.030250 0.378386 -0.049692 -0.002941 -0.003372 -0.006620 9 H -0.046715 0.354538 -0.053215 -0.005175 0.001080 0.006296 10 H -0.003081 -0.042488 0.307628 -0.041136 -0.000201 -0.000797 11 H -0.000239 0.005423 -0.032797 0.381216 0.000003 -0.000002 12 H 0.000089 -0.003916 -0.043643 0.381932 -0.000004 -0.000037 13 H -0.000018 -0.008086 -0.048572 0.354552 0.000020 0.000038 7 8 9 10 11 12 1 C 0.378027 -0.030250 -0.046715 -0.003081 -0.000239 0.000089 2 C -0.033281 0.378386 0.354538 -0.042488 0.005423 -0.003916 3 N -0.004396 -0.049692 -0.053215 0.307628 -0.032797 -0.043643 4 C 0.000025 -0.002941 -0.005175 -0.041136 0.381216 0.381932 5 H -0.031295 -0.003372 0.001080 -0.000201 0.000003 -0.000004 6 H -0.032017 -0.006620 0.006296 -0.000797 -0.000002 -0.000037 7 H 0.575234 0.005265 -0.006239 0.005692 0.000005 0.000011 8 H 0.005265 0.622128 -0.057811 0.007534 0.000037 0.007507 9 H -0.006239 -0.057811 0.698728 -0.005501 -0.000233 -0.002063 10 H 0.005692 0.007534 -0.005501 0.479601 -0.003597 0.006460 11 H 0.000005 0.000037 -0.000233 -0.003597 0.562197 -0.026151 12 H 0.000011 0.007507 -0.002063 0.006460 -0.026151 0.584225 13 H -0.000033 -0.002389 0.014878 -0.004400 -0.039216 -0.049336 13 1 C -0.000018 2 C -0.008086 3 N -0.048572 4 C 0.354552 5 H 0.000020 6 H 0.000038 7 H -0.000033 8 H -0.002389 9 H 0.014878 10 H -0.004400 11 H -0.039216 12 H -0.049336 13 H 0.670331 Mulliken atomic charges: 1 1 C -0.449299 2 C -0.106368 3 N -0.528521 4 C -0.298138 5 H 0.136958 6 H 0.163920 7 H 0.143002 8 H 0.132215 9 H 0.101432 10 H 0.294286 11 H 0.153354 12 H 0.144928 13 H 0.112232 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.005419 2 C 0.127279 3 N -0.234235 4 C 0.112376 5 H 0.000000 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 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.069617 2 C 0.421890 3 N -0.519939 4 C 0.384789 5 H -0.034067 6 H -0.009670 7 H -0.029401 8 H -0.064434 9 H -0.136801 10 H 0.101013 11 H -0.031865 12 H -0.036989 13 H -0.114144 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.003520 2 C 0.220655 3 N -0.418926 4 C 0.201791 5 H 0.000000 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 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 394.5916 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0414 Y= 0.0183 Z= 0.9385 Tot= 0.9396 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.3051 YY= -26.9769 ZZ= -27.7576 XY= 0.2586 XZ= -0.3234 YZ= -1.9176 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7081 YY= 0.0363 ZZ= -0.7444 XY= 0.2586 XZ= -0.3234 YZ= -1.9176 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.6857 YYY= -2.9327 ZZZ= 0.2838 XYY= -0.5688 XXY= -1.3569 XXZ= -0.7620 XZZ= 0.2373 YZZ= -0.4485 YYZ= 1.3525 XYZ= 0.9285 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -408.3815 YYYY= -75.7714 ZZZZ= -51.3298 XXXY= 7.0435 XXXZ= 1.7963 YYYX= 2.3448 YYYZ= -3.8793 ZZZX= -0.6337 ZZZY= -2.0451 XXYY= -78.7405 XXZZ= -77.2600 YYZZ= -20.3310 XXYZ= -0.8059 YYXZ= -0.2611 ZZXY= -1.5662 N-N= 1.327302386798D+02 E-N=-6.693562187730D+02 KE= 1.727355128798D+02 Exact polarizability: 47.774 0.397 38.780 0.026 -0.547 36.405 Approx polarizability: 53.637 0.775 53.272 0.264 -0.746 50.208 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000112418 -0.000181316 0.000046956 2 6 -0.000273899 -0.000760000 -0.000101054 3 7 0.000024860 0.000893436 0.000488019 4 6 0.000200224 -0.000466168 -0.000095213 5 1 0.000141290 0.000090461 0.000009575 6 1 0.000018254 -0.000017163 0.000149840 7 1 -0.000022178 0.000078739 -0.000224960 8 1 -0.000093054 0.000145407 -0.000222987 9 1 -0.000027130 0.000215753 0.000315702 10 1 0.000006197 -0.000232738 -0.000417096 11 1 0.000167121 0.000096270 0.000018489 12 1 -0.000007151 0.000047247 -0.000193463 13 1 -0.000022118 0.000090071 0.000226191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000893436 RMS 0.000263814 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. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.7302386798 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 The nuclear repulsion energy is now 132.7302386798 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. Keep R1 integrals in memory in canonical form, NReq= 5564776. SCF Done: E(RB+HF-LYP) = -174.479749879 A.U. after 8 cycles Convg = 0.8870D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 78 NBasis= 78 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 78 NOA= 17 NOB= 17 NVA= 61 NVB= 61 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. Store integrals in memory, NReq= 5178273. 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. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.43D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 40.91 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.31183 -10.20060 -10.19631 -10.17250 -0.89372 Alpha occ. eigenvalues -- -0.74028 -0.65193 -0.59892 -0.47735 -0.44626 Alpha occ. eigenvalues -- -0.43781 -0.40730 -0.37784 -0.35443 -0.34478 Alpha occ. eigenvalues -- -0.34002 -0.21523 Alpha virt. eigenvalues -- 0.08750 0.12184 0.12957 0.15885 0.15983 Alpha virt. eigenvalues -- 0.17306 0.18561 0.18973 0.20096 0.22955 Alpha virt. eigenvalues -- 0.25250 0.26987 0.50536 0.51911 0.55564 Alpha virt. eigenvalues -- 0.57736 0.59205 0.61921 0.64857 0.69164 Alpha virt. eigenvalues -- 0.76239 0.77789 0.82751 0.85143 0.88391 Alpha virt. eigenvalues -- 0.89060 0.91062 0.91205 0.94861 0.95410 Alpha virt. eigenvalues -- 0.97674 0.98938 1.02968 1.06159 1.31074 Alpha virt. eigenvalues -- 1.39860 1.44148 1.46554 1.60986 1.66518 Alpha virt. eigenvalues -- 1.83734 1.89810 1.94655 1.97018 2.02097 Alpha virt. eigenvalues -- 2.06559 2.08462 2.18751 2.23614 2.25741 Alpha virt. eigenvalues -- 2.29863 2.39157 2.42963 2.45254 2.60765 Alpha virt. eigenvalues -- 2.73200 2.81621 3.89117 4.18966 4.25886 Alpha virt. eigenvalues -- 4.43087 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.084178 0.379363 -0.052762 0.005288 0.367589 0.371038 2 C 0.379363 4.850474 0.331016 -0.051300 -0.026644 -0.032695 3 N -0.052762 0.331016 6.848376 0.327383 0.003793 0.004282 4 C 0.005288 -0.051300 0.327383 4.946664 -0.000185 0.000048 5 H 0.367589 -0.026644 0.003793 -0.000185 0.565902 -0.026328 6 H 0.371038 -0.032695 0.004282 0.000048 -0.026328 0.564148 7 H 0.374666 -0.033889 -0.004563 0.000018 -0.031162 -0.034143 8 H -0.030007 0.381445 -0.048679 -0.002862 -0.003272 -0.006568 9 H -0.046277 0.360580 -0.053096 -0.004588 0.000975 0.006270 10 H -0.003274 -0.043234 0.303968 -0.042075 -0.000214 -0.000833 11 H -0.000253 0.005484 -0.033803 0.377556 0.000003 -0.000002 12 H 0.000092 -0.003750 -0.042852 0.384267 -0.000004 -0.000037 13 H -0.000014 -0.007190 -0.048357 0.359146 0.000019 0.000038 7 8 9 10 11 12 1 C 0.374666 -0.030007 -0.046277 -0.003274 -0.000253 0.000092 2 C -0.033889 0.381445 0.360580 -0.043234 0.005484 -0.003750 3 N -0.004563 -0.048679 -0.053096 0.303968 -0.033803 -0.042852 4 C 0.000018 -0.002862 -0.004588 -0.042075 0.377556 0.384267 5 H -0.031162 -0.003272 0.000975 -0.000214 0.000003 -0.000004 6 H -0.034143 -0.006568 0.006270 -0.000833 -0.000002 -0.000037 7 H 0.593224 0.005250 -0.006216 0.006065 0.000005 0.000011 8 H 0.005250 0.601741 -0.054403 0.007558 0.000041 0.007103 9 H -0.006216 -0.054403 0.678187 -0.005560 -0.000224 -0.001946 10 H 0.006065 0.007558 -0.005560 0.495334 -0.003726 0.006508 11 H 0.000005 0.000041 -0.000224 -0.003726 0.581440 -0.026496 12 H 0.000011 0.007103 -0.001946 0.006508 -0.026496 0.568111 13 H -0.000032 -0.002258 0.014020 -0.004505 -0.039770 -0.046692 13 1 C -0.000014 2 C -0.007190 3 N -0.048357 4 C 0.359146 5 H 0.000019 6 H 0.000038 7 H -0.000032 8 H -0.002258 9 H 0.014020 10 H -0.004505 11 H -0.039770 12 H -0.046692 13 H 0.653922 Mulliken atomic charges: 1 1 C -0.449627 2 C -0.109660 3 N -0.534706 4 C -0.299361 5 H 0.149528 6 H 0.154781 7 H 0.130765 8 H 0.144909 9 H 0.112279 10 H 0.283988 11 H 0.139746 12 H 0.155686 13 H 0.121673 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.014552 2 C 0.147528 3 N -0.250719 4 C 0.117743 5 H 0.000000 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 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.072606 2 C 0.410464 3 N -0.517143 4 C 0.381177 5 H -0.024429 6 H -0.017378 7 H -0.039746 8 H -0.053015 9 H -0.125030 10 H 0.088715 11 H -0.043237 12 H -0.027946 13 H -0.105035 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.008949 2 C 0.232419 3 N -0.428429 4 C 0.204959 5 H 0.000000 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 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 394.5548 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0377 Y= 0.3907 Z= 0.9328 Tot= 1.0120 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.3354 YY= -26.9450 ZZ= -27.7098 XY= 0.2710 XZ= -0.3237 YZ= -1.8854 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6613 YY= 0.0517 ZZ= -0.7130 XY= 0.2710 XZ= -0.3237 YZ= -1.8854 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.3534 YYY= -2.0555 ZZZ= 0.3169 XYY= -0.5549 XXY= -0.1424 XXZ= -0.7236 XZZ= 0.0515 YZZ= -0.0559 YYZ= 1.2994 XYZ= 0.9535 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -408.5850 YYYY= -75.5935 ZZZZ= -51.1300 XXXY= 7.0793 XXXZ= 1.7456 YYYX= 2.4011 YYYZ= -3.7910 ZZZX= -0.6182 ZZZY= -1.9549 XXYY= -78.8436 XXZZ= -77.2410 YYZZ= -20.2045 XXYZ= -0.7744 YYXZ= -0.2697 ZZXY= -1.5307 N-N= 1.327302386798D+02 E-N=-6.693718526744D+02 KE= 1.727369899492D+02 Exact polarizability: 47.666 0.376 38.747 0.023 -0.639 36.308 Approx polarizability: 53.487 0.740 53.161 0.262 -0.931 50.068 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053093 0.000254775 -0.000066396 2 6 0.000280760 0.000740593 0.000226903 3 7 0.000005397 -0.000925206 -0.000526522 4 6 -0.000248373 0.000625026 0.000234713 5 1 -0.000156272 -0.000089534 -0.000041682 6 1 0.000075237 -0.000012448 -0.000170807 7 1 0.000012837 -0.000130949 0.000225129 8 1 0.000063080 -0.000160266 0.000188794 9 1 0.000033911 -0.000198298 -0.000315015 10 1 0.000045130 0.000255424 0.000389097 11 1 -0.000141923 -0.000140842 -0.000060037 12 1 0.000023007 -0.000087156 0.000193341 13 1 0.000060303 -0.000131119 -0.000277518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000925206 RMS 0.000283721 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. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.7302386798 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 The nuclear repulsion energy is now 132.7302386798 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. Keep R1 integrals in memory in canonical form, NReq= 5564776. SCF Done: E(RB+HF-LYP) = -174.478897815 A.U. after 8 cycles Convg = 0.9445D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 78 NBasis= 78 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 78 NOA= 17 NOB= 17 NVA= 61 NVB= 61 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. Store integrals in memory, NReq= 5178273. 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. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.42D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 40.98 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.31169 -10.20221 -10.19683 -10.17224 -0.89392 Alpha occ. eigenvalues -- -0.74067 -0.65218 -0.59960 -0.47794 -0.44698 Alpha occ. eigenvalues -- -0.43812 -0.40781 -0.37790 -0.35458 -0.34521 Alpha occ. eigenvalues -- -0.34053 -0.21510 Alpha virt. eigenvalues -- 0.08688 0.12166 0.12915 0.15677 0.16100 Alpha virt. eigenvalues -- 0.17313 0.18224 0.18920 0.20058 0.22935 Alpha virt. eigenvalues -- 0.25214 0.26903 0.50493 0.51901 0.55511 Alpha virt. eigenvalues -- 0.57617 0.59229 0.61896 0.64833 0.69108 Alpha virt. eigenvalues -- 0.76377 0.77731 0.82555 0.85118 0.88333 Alpha virt. eigenvalues -- 0.89110 0.90976 0.91183 0.94797 0.95442 Alpha virt. eigenvalues -- 0.97548 0.98989 1.02969 1.06175 1.31091 Alpha virt. eigenvalues -- 1.39772 1.44115 1.46486 1.60974 1.66505 Alpha virt. eigenvalues -- 1.83681 1.89753 1.94622 1.96988 2.02032 Alpha virt. eigenvalues -- 2.06525 2.08432 2.18720 2.23523 2.25759 Alpha virt. eigenvalues -- 2.29853 2.39153 2.42930 2.45194 2.60741 Alpha virt. eigenvalues -- 2.73162 2.81599 3.89150 4.18934 4.25842 Alpha virt. eigenvalues -- 4.42998 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.082623 0.380031 -0.052666 0.005292 0.365743 0.373992 2 C 0.380031 4.852931 0.333486 -0.051095 -0.027345 -0.031988 3 N -0.052666 0.333486 6.835854 0.329063 0.003861 0.004123 4 C 0.005292 -0.051095 0.329063 4.947917 -0.000190 0.000048 5 H 0.365743 -0.027345 0.003861 -0.000190 0.575509 -0.025800 6 H 0.373992 -0.031988 0.004123 0.000048 -0.025800 0.546167 7 H 0.374559 -0.034116 -0.004576 0.000022 -0.032019 -0.032929 8 H -0.029530 0.381685 -0.048519 -0.002758 -0.003356 -0.006469 9 H -0.047242 0.353963 -0.053753 -0.005223 0.001114 0.006272 10 H -0.003276 -0.043043 0.304593 -0.041830 -0.000215 -0.000819 11 H -0.000245 0.005454 -0.033203 0.379672 0.000003 -0.000002 12 H 0.000087 -0.003659 -0.042640 0.384901 -0.000004 -0.000036 13 H -0.000013 -0.008056 -0.048980 0.353346 0.000020 0.000038 7 8 9 10 11 12 1 C 0.374559 -0.029530 -0.047242 -0.003276 -0.000245 0.000087 2 C -0.034116 0.381685 0.353963 -0.043043 0.005454 -0.003659 3 N -0.004576 -0.048519 -0.053753 0.304593 -0.033203 -0.042640 4 C 0.000022 -0.002758 -0.005223 -0.041830 0.379672 0.384901 5 H -0.032019 -0.003356 0.001114 -0.000215 0.000003 -0.000004 6 H -0.032929 -0.006469 0.006272 -0.000819 -0.000002 -0.000036 7 H 0.594033 0.005265 -0.006345 0.005999 0.000005 0.000011 8 H 0.005265 0.602405 -0.056310 0.007548 0.000040 0.007147 9 H -0.006345 -0.056310 0.701746 -0.005724 -0.000233 -0.002013 10 H 0.005999 0.007548 -0.005724 0.493188 -0.003647 0.006471 11 H 0.000005 0.000040 -0.000233 -0.003647 0.570707 -0.025553 12 H 0.000011 0.007147 -0.002013 0.006471 -0.025553 0.566065 13 H -0.000033 -0.002338 0.014885 -0.004620 -0.040337 -0.048118 13 1 C -0.000013 2 C -0.008056 3 N -0.048980 4 C 0.353346 5 H 0.000020 6 H 0.000038 7 H -0.000033 8 H -0.002338 9 H 0.014885 10 H -0.004620 11 H -0.040337 12 H -0.048118 13 H 0.675123 Mulliken atomic charges: 1 1 C -0.449356 2 C -0.108249 3 N -0.526642 4 C -0.299164 5 H 0.142682 6 H 0.167404 7 H 0.130125 8 H 0.145190 9 H 0.098866 10 H 0.285376 11 H 0.147340 12 H 0.157343 13 H 0.109085 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.009144 2 C 0.135807 3 N -0.241267 4 C 0.114604 5 H 0.000000 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 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.071015 2 C 0.417150 3 N -0.514591 4 C 0.383361 5 H -0.029626 6 H -0.007187 7 H -0.039837 8 H -0.053611 9 H -0.137659 10 H 0.090883 11 H -0.036785 12 H -0.026671 13 H -0.116440 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.005636 2 C 0.225880 3 N -0.423709 4 C 0.203464 5 H 0.000000 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 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 394.5892 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0397 Y= 0.2072 Z= 0.7611 Tot= 0.7898 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.3128 YY= -26.9743 ZZ= -27.7494 XY= 0.2668 XZ= -0.3313 YZ= -1.9363 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6994 YY= 0.0378 ZZ= -0.7372 XY= 0.2668 XZ= -0.3313 YZ= -1.9363 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.5348 YYY= -2.4546 ZZZ= -0.0782 XYY= -0.5746 XXY= -0.7641 XXZ= -1.2764 XZZ= 0.1769 YZZ= -0.2724 YYZ= 1.1048 XYZ= 1.0438 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -408.4259 YYYY= -75.7345 ZZZZ= -51.3001 XXXY= 7.0884 XXXZ= 1.7803 YYYX= 2.3825 YYYZ= -3.9336 ZZZX= -0.6469 ZZZY= -2.1056 XXYY= -78.8022 XXZZ= -77.2449 YYZZ= -20.3066 XXYZ= -0.8048 YYXZ= -0.2898 ZZXY= -1.5592 N-N= 1.327302386798D+02 E-N=-6.693573842759D+02 KE= 1.727366154711D+02 Exact polarizability: 47.753 0.387 38.810 0.018 -0.544 36.384 Approx polarizability: 53.605 0.757 53.294 0.253 -0.759 50.207 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000102845 0.000058984 -0.000228841 2 6 -0.000065597 -0.000225363 -0.000674252 3 7 -0.000063765 0.000428203 0.000663163 4 6 0.000100366 -0.000091215 -0.000587360 5 1 0.000002412 0.000017761 -0.000138262 6 1 0.000044779 0.000145878 0.000148376 7 1 -0.000020152 -0.000221790 0.000141937 8 1 0.000052987 -0.000193479 0.000135566 9 1 -0.000086617 0.000230296 0.000369710 10 1 0.000094588 -0.000153257 -0.000173646 11 1 0.000034847 0.000011670 -0.000141710 12 1 0.000002337 -0.000215443 0.000159223 13 1 0.000006659 0.000207753 0.000326095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674252 RMS 0.000240853 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. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.7302386798 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 The nuclear repulsion energy is now 132.7302386798 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. Keep R1 integrals in memory in canonical form, NReq= 5564776. SCF Done: E(RB+HF-LYP) = -174.480289256 A.U. after 8 cycles Convg = 0.9215D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 78 NBasis= 78 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 78 NOA= 17 NOB= 17 NVA= 61 NVB= 61 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. Store integrals in memory, NReq= 5178273. 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. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.25D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 40.91 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.31100 -10.20165 -10.19656 -10.17219 -0.89324 Alpha occ. eigenvalues -- -0.74041 -0.65192 -0.59916 -0.47715 -0.44658 Alpha occ. eigenvalues -- -0.43765 -0.40731 -0.37810 -0.35471 -0.34494 Alpha occ. eigenvalues -- -0.34025 -0.21489 Alpha virt. eigenvalues -- 0.08954 0.12211 0.12829 0.15933 0.16055 Alpha virt. eigenvalues -- 0.17345 0.18443 0.18841 0.19978 0.23000 Alpha virt. eigenvalues -- 0.25257 0.26958 0.50518 0.51908 0.55561 Alpha virt. eigenvalues -- 0.57627 0.59228 0.61922 0.64849 0.69148 Alpha virt. eigenvalues -- 0.76333 0.77734 0.82649 0.85123 0.88402 Alpha virt. eigenvalues -- 0.89129 0.90959 0.91181 0.94875 0.95550 Alpha virt. eigenvalues -- 0.97578 0.98957 1.02980 1.06165 1.31104 Alpha virt. eigenvalues -- 1.39798 1.44145 1.46518 1.60979 1.66522 Alpha virt. eigenvalues -- 1.83792 1.89783 1.94645 1.97011 2.02074 Alpha virt. eigenvalues -- 2.06552 2.08448 2.18744 2.23561 2.25768 Alpha virt. eigenvalues -- 2.29872 2.39174 2.42954 2.45232 2.60771 Alpha virt. eigenvalues -- 2.73194 2.81629 3.89187 4.18954 4.25867 Alpha virt. eigenvalues -- 4.43034 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.082909 0.379879 -0.053053 0.005287 0.365980 0.370189 2 C 0.379879 4.849725 0.332136 -0.051540 -0.027091 -0.033112 3 N -0.053053 0.332136 6.846510 0.327853 0.003845 0.004292 4 C 0.005287 -0.051540 0.327853 4.945104 -0.000189 0.000047 5 H 0.365980 -0.027091 0.003845 -0.000189 0.573868 -0.027277 6 H 0.370189 -0.033112 0.004292 0.000047 -0.027277 0.569051 7 H 0.378119 -0.033059 -0.004382 0.000022 -0.030449 -0.033209 8 H -0.030738 0.378157 -0.049858 -0.003048 -0.003287 -0.006722 9 H -0.045755 0.361090 -0.052567 -0.004542 0.000942 0.006294 10 H -0.003079 -0.042664 0.307050 -0.041369 -0.000201 -0.000810 11 H -0.000247 0.005452 -0.033396 0.379234 0.000003 -0.000002 12 H 0.000093 -0.004009 -0.043859 0.381243 -0.000004 -0.000038 13 H -0.000019 -0.007220 -0.047953 0.360236 0.000019 0.000039 7 8 9 10 11 12 1 C 0.378119 -0.030738 -0.045755 -0.003079 -0.000247 0.000093 2 C -0.033059 0.378157 0.361090 -0.042664 0.005452 -0.004009 3 N -0.004382 -0.049858 -0.052567 0.307050 -0.033396 -0.043859 4 C 0.000022 -0.003048 -0.004542 -0.041369 0.379234 0.381243 5 H -0.030449 -0.003287 0.000942 -0.000201 0.000003 -0.000004 6 H -0.033209 -0.006722 0.006294 -0.000810 -0.000002 -0.000038 7 H 0.574442 0.005251 -0.006111 0.005755 0.000005 0.000011 8 H 0.005251 0.621433 -0.055864 0.007545 0.000038 0.007462 9 H -0.006111 -0.055864 0.675239 -0.005344 -0.000224 -0.001994 10 H 0.005755 0.007545 -0.005344 0.481660 -0.003675 0.006497 11 H 0.000005 0.000038 -0.000224 -0.003675 0.572771 -0.027107 12 H 0.000011 0.007462 -0.001994 0.006497 -0.027107 0.586336 13 H -0.000031 -0.002309 0.014014 -0.004290 -0.038657 -0.047885 13 1 C -0.000019 2 C -0.007220 3 N -0.047953 4 C 0.360236 5 H 0.000019 6 H 0.000039 7 H -0.000031 8 H -0.002309 9 H 0.014014 10 H -0.004290 11 H -0.038657 12 H -0.047885 13 H 0.649270 Mulliken atomic charges: 1 1 C -0.449566 2 C -0.107745 3 N -0.536615 4 C -0.298338 5 H 0.143840 6 H 0.151257 7 H 0.143637 8 H 0.131939 9 H 0.114822 10 H 0.292925 11 H 0.145805 12 H 0.143254 13 H 0.124786 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.010832 2 C 0.139016 3 N -0.243691 4 C 0.115507 5 H 0.000000 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 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.071215 2 C 0.415218 3 N -0.522549 4 C 0.382606 5 H -0.028841 6 H -0.019897 7 H -0.029310 8 H -0.063839 9 H -0.124179 10 H 0.098904 11 H -0.038273 12 H -0.038283 13 H -0.102772 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.006834 2 C 0.227201 3 N -0.423645 4 C 0.203277 5 H 0.000000 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 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 394.5569 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0394 Y= 0.2016 Z= 1.1103 Tot= 1.1292 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.3271 YY= -26.9472 ZZ= -27.7187 XY= 0.2639 XZ= -0.3153 YZ= -1.8671 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6706 YY= 0.0505 ZZ= -0.7211 XY= 0.2639 XZ= -0.3153 YZ= -1.8671 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.5040 YYY= -2.5341 ZZZ= 0.6790 XYY= -0.5492 XXY= -0.7357 XXZ= -0.2091 XZZ= 0.1120 YZZ= -0.2324 YYZ= 1.5473 XYZ= 0.8381 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -408.5265 YYYY= -75.6282 ZZZZ= -51.1632 XXXY= 7.0442 XXXZ= 1.7647 YYYX= 2.3664 YYYZ= -3.7379 ZZZX= -0.6035 ZZZY= -1.8958 XXYY= -78.7798 XXZZ= -77.2589 YYZZ= -20.2293 XXYZ= -0.7763 YYXZ= -0.2405 ZZXY= -1.5361 N-N= 1.327302386798D+02 E-N=-6.693706803747D+02 KE= 1.727358738275D+02 Exact polarizability: 47.685 0.384 38.718 0.031 -0.641 36.328 Approx polarizability: 53.516 0.756 53.137 0.272 -0.917 50.070 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000057623 0.000024932 0.000218125 2 6 0.000071774 0.000202100 0.000791942 3 7 0.000093569 -0.000456424 -0.000699280 4 6 -0.000150318 0.000235400 0.000722612 5 1 -0.000020111 -0.000030398 0.000105474 6 1 0.000048932 -0.000171817 -0.000186277 7 1 0.000009924 0.000178504 -0.000132820 8 1 -0.000082517 0.000168729 -0.000176438 9 1 0.000093002 -0.000220867 -0.000355045 10 1 -0.000044807 0.000192289 0.000144346 11 1 -0.000005742 -0.000040434 0.000099883 12 1 0.000012974 0.000170570 -0.000171784 13 1 0.000030940 -0.000252583 -0.000360738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000791942 RMS 0.000264799 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= 1.8393912659D-04 Isotropic polarizability= 40.95 Bohr**3. 1 2 3 1 0.477210D+02 2 0.385850D+00 0.387628D+02 3 0.243393D-01 -0.592760D+00 0.363552D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 9.7642216933D-06 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 4 D= 8.9533302960D-04 Max difference in off-diagonal hyperpolarizabilities= 1.2583424063D-03 ZXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.164400D+02 K= 2 block: 1 2 1 0.287017D+02 2 0.556147D+01 0.876071D+01 K= 3 block: 1 2 3 1 0.180580D+02 2 0.727188D+00 0.244161D+02 3 -0.335350D+01 0.256672D+02 0.149587D+02 Full mass-weighted force constant matrix: Low frequencies --- -13.7451 -7.8705 -0.0007 -0.0002 0.0006 26.1974 Low frequencies --- 125.9895 229.8718 270.5121 Diagonal vibrational polarizability: 4.3128342 5.6771900 2.7374110 Diagonal vibrational hyperpolarizability: -7.8190197 -29.3849667 -2.2301728 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 -- 125.9874 229.8438 270.5038 Red. masses -- 2.1828 1.0454 1.6881 Frc consts -- 0.0204 0.0325 0.0728 IR Inten -- 1.8641 0.3054 0.9864 Raman Activ -- 0.1731 0.0932 0.1145 Depolar (P) -- 0.7171 0.6043 0.6106 Depolar (U) -- 0.8353 0.7534 0.7582 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.14 0.00 0.00 0.02 -0.05 -0.09 -0.01 2 6 0.00 -0.02 0.15 -0.01 0.00 -0.03 0.04 0.12 -0.05 3 7 0.00 -0.03 0.18 0.00 -0.01 -0.03 0.04 0.10 0.08 4 6 -0.01 0.02 -0.16 0.01 0.01 0.03 -0.04 -0.10 -0.01 5 1 0.00 0.02 -0.10 -0.01 -0.04 0.45 0.10 -0.27 0.30 6 1 -0.11 0.21 -0.26 0.21 0.32 -0.13 -0.01 0.11 -0.12 7 1 0.13 -0.14 -0.31 -0.19 -0.28 -0.19 -0.33 -0.32 -0.17 8 1 -0.13 0.06 0.24 0.01 0.00 -0.03 0.09 0.03 -0.13 9 1 0.12 -0.12 0.22 -0.04 -0.01 -0.03 0.12 0.22 -0.11 10 1 -0.12 0.09 0.31 0.02 0.01 -0.02 0.12 0.14 0.10 11 1 0.00 0.01 -0.09 0.01 -0.03 0.44 0.10 -0.20 -0.31 12 1 0.14 -0.18 -0.35 -0.18 -0.27 -0.16 0.00 0.04 0.10 13 1 -0.15 0.24 -0.32 0.19 0.31 -0.12 -0.30 -0.32 0.07 4 5 6 A A A Frequencies -- 284.0341 453.3125 785.6611 Red. masses -- 1.4566 2.7899 1.4269 Frc consts -- 0.0692 0.3378 0.5190 IR Inten -- 2.8384 0.8163 94.5345 Raman Activ -- 0.1952 2.2879 5.3607 Depolar (P) -- 0.6306 0.2547 0.6029 Depolar (U) -- 0.7735 0.4060 0.7522 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.07 0.00 0.24 0.00 0.01 -0.06 0.00 0.00 2 6 0.03 0.07 0.08 0.11 -0.09 -0.02 -0.03 -0.08 0.00 3 7 0.03 0.10 -0.06 -0.13 0.10 0.02 0.00 0.11 0.09 4 6 -0.03 -0.07 -0.01 -0.23 -0.02 0.00 0.07 -0.01 0.00 5 1 0.08 -0.15 -0.33 0.04 0.21 0.05 -0.21 0.15 0.01 6 1 -0.29 -0.30 0.10 0.44 0.05 0.01 0.04 0.07 -0.03 7 1 0.03 0.10 0.14 0.39 0.05 0.02 0.10 0.01 -0.02 8 1 0.08 0.18 0.16 0.20 -0.08 -0.02 0.02 -0.21 -0.14 9 1 0.06 -0.04 0.15 0.22 -0.06 -0.03 0.05 0.15 -0.12 10 1 0.08 -0.01 -0.18 -0.17 -0.01 -0.09 0.11 -0.55 -0.63 11 1 0.11 -0.22 0.36 -0.06 -0.17 0.00 0.12 -0.04 -0.04 12 1 -0.30 -0.35 -0.18 -0.36 -0.07 -0.01 0.12 -0.08 -0.08 13 1 0.03 0.16 -0.14 -0.37 -0.06 0.00 -0.08 0.08 -0.07 7 8 9 A A A Frequencies -- 826.8524 904.3157 1032.8624 Red. masses -- 1.1284 1.4266 2.4767 Frc consts -- 0.4545 0.6874 1.5567 IR Inten -- 1.1888 8.4842 6.5449 Raman Activ -- 0.5576 7.0337 1.6490 Depolar (P) -- 0.4844 0.4314 0.7499 Depolar (U) -- 0.6527 0.6027 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.05 0.11 0.03 -0.01 -0.18 0.06 0.00 2 6 0.01 0.02 0.07 0.00 0.10 0.01 0.23 -0.01 0.00 3 7 0.00 -0.03 -0.03 -0.04 -0.08 0.03 0.09 -0.10 -0.02 4 6 -0.02 0.00 0.00 -0.06 0.00 0.01 -0.16 0.01 0.03 5 1 0.07 -0.03 -0.19 0.45 -0.33 0.01 -0.31 0.19 0.04 6 1 -0.40 0.24 -0.14 -0.09 -0.11 0.05 -0.12 0.11 -0.01 7 1 0.34 -0.22 -0.21 -0.25 -0.03 0.00 -0.13 0.12 0.04 8 1 0.27 -0.30 -0.26 -0.22 0.05 -0.01 0.39 -0.01 -0.02 9 1 -0.28 0.38 -0.18 -0.04 0.11 -0.01 0.43 0.01 0.00 10 1 -0.07 0.01 0.02 0.10 -0.43 -0.36 0.22 -0.15 -0.08 11 1 -0.04 0.01 0.03 -0.26 0.18 -0.03 -0.37 0.21 -0.04 12 1 -0.06 0.03 0.03 0.20 -0.02 -0.06 0.15 -0.01 -0.05 13 1 0.05 -0.02 0.02 -0.04 0.14 -0.08 -0.14 0.17 -0.07 10 11 12 A A A Frequencies -- 1067.0554 1122.2073 1154.9197 Red. masses -- 1.3982 1.3436 3.2770 Frc consts -- 0.9380 0.9969 2.5753 IR Inten -- 6.7956 3.2484 31.4673 Raman Activ -- 1.2250 5.8186 6.7091 Depolar (P) -- 0.4089 0.7138 0.4566 Depolar (U) -- 0.5805 0.8330 0.6269 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.11 -0.02 -0.01 -0.06 -0.06 0.04 -0.08 -0.04 2 6 0.08 -0.09 0.03 -0.01 0.07 0.09 -0.16 -0.03 0.05 3 7 0.02 -0.02 0.01 0.01 -0.01 0.01 0.30 -0.03 -0.03 4 6 0.01 0.07 -0.04 -0.01 -0.04 -0.09 -0.18 0.16 0.04 5 1 0.24 -0.19 0.05 -0.18 0.11 0.12 -0.08 0.04 0.07 6 1 -0.21 -0.07 0.06 0.34 -0.10 0.01 0.28 -0.11 0.01 7 1 -0.42 0.06 0.01 0.01 0.13 0.10 0.10 0.02 0.04 8 1 -0.17 -0.25 -0.08 -0.11 -0.14 -0.09 -0.43 -0.21 -0.08 9 1 0.10 0.05 -0.06 0.25 0.35 -0.04 -0.22 0.15 -0.05 10 1 -0.35 -0.10 -0.02 -0.18 -0.08 -0.03 0.33 -0.03 -0.02 11 1 0.30 -0.21 0.08 -0.23 0.13 0.20 0.11 -0.10 -0.07 12 1 -0.43 0.07 0.06 -0.19 0.20 0.15 -0.24 0.01 -0.06 13 1 -0.02 -0.19 0.10 0.50 -0.16 0.08 -0.43 0.09 0.00 13 14 15 A A A Frequencies -- 1202.0793 1258.1742 1320.0758 Red. masses -- 1.8124 1.7962 1.1763 Frc consts -- 1.5430 1.6753 1.2077 IR Inten -- 19.6135 1.6028 5.6842 Raman Activ -- 2.7404 3.3970 10.2539 Depolar (P) -- 0.5201 0.6768 0.7442 Depolar (U) -- 0.6843 0.8073 0.8533 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 0.06 0.02 0.07 -0.09 -0.01 0.00 -0.07 2 6 -0.04 -0.10 -0.10 -0.03 -0.13 0.10 0.01 0.03 0.01 3 7 0.10 0.08 0.09 0.01 0.12 -0.06 -0.01 -0.04 0.06 4 6 -0.09 -0.04 -0.09 -0.02 -0.09 0.05 0.00 0.04 -0.03 5 1 0.13 -0.07 -0.12 0.17 -0.12 0.15 -0.01 -0.01 0.09 6 1 -0.30 0.08 -0.01 0.06 -0.23 0.09 0.20 -0.12 0.02 7 1 0.02 -0.14 -0.10 -0.37 0.13 0.05 -0.12 0.14 0.07 8 1 0.00 0.14 0.11 0.23 -0.32 -0.11 0.63 0.13 0.02 9 1 -0.10 -0.32 0.04 -0.18 0.13 -0.06 -0.60 -0.11 0.02 10 1 0.23 -0.01 -0.05 0.09 0.30 0.13 0.11 -0.13 -0.06 11 1 -0.35 0.19 0.19 -0.25 0.14 -0.08 0.08 -0.04 0.07 12 1 -0.16 0.27 0.17 0.41 -0.06 -0.02 -0.19 0.06 0.03 13 1 0.49 -0.10 0.06 0.10 0.19 -0.10 -0.03 -0.10 0.05 16 17 18 A A A Frequencies -- 1401.5725 1440.9901 1484.3188 Red. masses -- 1.3018 1.2985 1.1849 Frc consts -- 1.5067 1.5886 1.5381 IR Inten -- 13.2192 10.1309 0.4354 Raman Activ -- 3.4111 5.7367 8.8897 Depolar (P) -- 0.6517 0.7488 0.6655 Depolar (U) -- 0.7891 0.8564 0.7991 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 -0.01 0.14 -0.04 -0.01 0.01 0.01 0.00 2 6 0.14 0.01 -0.01 -0.07 0.01 0.00 -0.04 0.00 0.00 3 7 0.01 0.04 0.00 -0.01 -0.02 0.00 0.01 0.00 0.00 4 6 0.00 -0.04 0.01 -0.01 0.02 0.00 0.11 -0.03 0.01 5 1 -0.25 0.21 0.03 -0.33 0.41 0.11 0.00 0.02 0.01 6 1 -0.13 0.10 -0.11 -0.54 0.05 -0.14 -0.04 -0.04 0.02 7 1 -0.15 0.09 0.13 -0.47 0.05 0.17 -0.03 -0.03 -0.02 8 1 -0.50 -0.04 0.03 0.20 0.04 -0.01 0.09 -0.07 -0.07 9 1 -0.64 -0.07 -0.04 0.22 0.04 0.02 0.12 -0.07 0.05 10 1 -0.24 -0.01 -0.01 0.08 -0.01 0.00 0.00 0.03 0.02 11 1 -0.15 0.10 -0.02 0.09 -0.06 0.01 -0.42 0.45 -0.11 12 1 0.00 0.03 0.06 0.03 -0.02 -0.04 -0.58 -0.08 0.10 13 1 -0.07 0.09 -0.06 0.04 -0.05 0.04 -0.42 0.03 -0.12 19 20 21 A A A Frequencies -- 1504.5414 1518.1667 1526.3759 Red. masses -- 1.1764 1.0509 1.0796 Frc consts -- 1.5690 1.4271 1.4819 IR Inten -- 12.9021 6.2373 6.4905 Raman Activ -- 8.7183 32.6528 4.0651 Depolar (P) -- 0.7493 0.7442 0.7149 Depolar (U) -- 0.8567 0.8534 0.8337 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 0.01 0.00 0.02 0.00 0.01 -0.04 2 6 0.05 -0.02 0.02 -0.01 0.01 0.01 -0.03 0.02 -0.03 3 7 -0.08 -0.01 -0.01 0.01 0.00 -0.01 0.04 0.00 0.00 4 6 0.03 0.03 -0.05 0.02 -0.02 -0.05 -0.01 -0.03 0.01 5 1 0.01 -0.06 0.36 0.00 0.03 -0.23 0.03 -0.09 0.57 6 1 -0.21 -0.09 0.01 0.12 0.09 -0.02 -0.33 -0.18 0.03 7 1 0.23 0.13 0.06 -0.16 -0.06 -0.01 0.40 0.16 0.04 8 1 -0.26 -0.08 0.01 0.03 -0.08 -0.08 0.10 0.01 -0.06 9 1 -0.03 0.07 -0.04 0.05 -0.07 0.05 0.06 -0.13 0.06 10 1 0.70 0.14 0.02 -0.05 0.01 0.01 -0.36 -0.08 -0.01 11 1 -0.01 0.04 0.23 -0.03 -0.03 0.64 0.04 -0.07 0.09 12 1 -0.04 0.01 -0.04 0.30 0.32 0.18 0.11 0.19 0.16 13 1 -0.12 -0.23 0.09 -0.47 -0.08 -0.06 -0.11 0.19 -0.13 22 23 24 A A A Frequencies -- 1528.3016 1546.3887 1554.9171 Red. masses -- 1.0391 1.0589 1.0873 Frc consts -- 1.4299 1.4919 1.5488 IR Inten -- 5.5855 10.5956 0.4370 Raman Activ -- 21.7233 19.3380 7.6917 Depolar (P) -- 0.7495 0.7485 0.6946 Depolar (U) -- 0.8568 0.8562 0.8198 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.00 0.01 0.01 0.01 0.00 -0.02 0.00 2 6 -0.02 0.02 0.01 0.02 0.02 0.02 -0.01 -0.08 -0.01 3 7 -0.01 0.00 0.00 -0.04 -0.02 0.00 0.00 -0.01 -0.01 4 6 0.00 0.00 0.00 0.00 -0.03 -0.01 0.01 -0.02 0.00 5 1 0.20 -0.23 -0.06 -0.08 0.10 -0.08 0.09 -0.11 -0.01 6 1 0.03 0.52 -0.30 0.05 -0.13 0.09 -0.01 0.20 -0.12 7 1 0.00 0.41 0.39 -0.08 -0.16 -0.12 -0.01 0.17 0.16 8 1 0.04 -0.23 -0.20 -0.06 -0.13 -0.10 0.03 0.43 0.42 9 1 0.08 -0.24 0.15 0.01 -0.08 0.07 0.02 0.51 -0.32 10 1 0.10 0.03 0.01 0.32 0.04 0.01 0.01 0.01 0.02 11 1 0.04 -0.03 -0.09 0.22 -0.20 -0.18 0.03 -0.03 0.01 12 1 -0.06 0.03 0.04 -0.20 0.38 0.34 -0.09 0.17 0.17 13 1 0.07 0.09 -0.04 0.09 0.49 -0.29 -0.10 0.19 -0.14 25 26 27 A A A Frequencies -- 2918.4412 2945.2985 3043.4149 Red. masses -- 1.0745 1.0621 1.0548 Frc consts -- 5.3921 5.4284 5.7563 IR Inten -- 79.9983 123.2687 10.0441 Raman Activ -- 72.7873 128.0770 150.0457 Depolar (P) -- 0.3093 0.1963 0.0889 Depolar (U) -- 0.4725 0.3282 0.1633 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 -0.03 0.03 -0.02 2 6 -0.01 0.04 0.06 0.00 0.00 0.01 0.01 -0.03 0.03 3 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 -0.01 -0.02 0.04 0.06 0.00 0.00 0.00 5 1 0.02 0.02 0.00 0.01 0.01 0.00 0.25 0.25 0.02 6 1 0.00 0.02 0.03 0.00 0.00 0.00 0.03 -0.15 -0.29 7 1 0.00 -0.02 0.02 0.00 0.00 0.00 0.08 -0.44 0.51 8 1 0.00 -0.04 0.08 0.00 0.01 -0.01 -0.05 0.36 -0.40 9 1 0.09 -0.48 -0.85 0.00 -0.07 -0.11 0.00 -0.02 -0.01 10 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 11 1 -0.01 -0.02 -0.01 0.10 0.11 0.03 0.01 0.01 0.00 12 1 0.00 0.02 -0.03 0.02 -0.07 0.12 0.00 -0.02 0.02 13 1 -0.01 0.06 0.11 0.14 -0.49 -0.82 0.00 0.01 0.02 28 29 30 A A A Frequencies -- 3049.2850 3070.0735 3109.0048 Red. masses -- 1.0684 1.0720 1.0986 Frc consts -- 5.8533 5.9533 6.2564 IR Inten -- 42.8416 44.9688 44.7409 Raman Activ -- 30.7550 94.0526 61.0206 Depolar (P) -- 0.6545 0.2133 0.5068 Depolar (U) -- 0.7912 0.3516 0.6726 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.06 0.06 2 6 0.01 -0.04 0.05 0.00 0.00 0.00 0.00 -0.01 0.01 3 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.04 0.00 -0.07 0.00 0.00 0.00 5 1 -0.25 -0.25 -0.03 0.00 0.00 0.00 0.47 0.45 0.06 6 1 -0.03 0.16 0.29 0.00 0.00 0.00 0.03 -0.19 -0.31 7 1 -0.04 0.22 -0.25 0.00 0.01 -0.02 -0.09 0.41 -0.47 8 1 -0.08 0.53 -0.60 0.00 -0.03 0.03 -0.02 0.11 -0.12 9 1 0.01 -0.04 -0.05 0.00 -0.01 -0.01 0.00 -0.01 -0.02 10 1 0.01 -0.01 0.02 0.00 0.01 -0.01 0.01 0.00 0.00 11 1 0.00 0.00 0.00 0.34 0.38 0.02 -0.01 -0.01 0.00 12 1 0.00 -0.02 0.02 0.12 -0.53 0.64 0.00 0.00 0.00 13 1 0.00 0.01 0.02 -0.03 0.09 0.14 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 3117.3141 3131.8623 3476.0964 Red. masses -- 1.1022 1.1030 1.0738 Frc consts -- 6.3104 6.3744 7.6447 IR Inten -- 35.7848 30.7978 2.2248 Raman Activ -- 81.7444 63.3825 75.4028 Depolar (P) -- 0.6718 0.7497 0.2470 Depolar (U) -- 0.8037 0.8569 0.3962 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.06 -0.07 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.05 -0.05 4 6 -0.04 -0.08 0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.41 0.39 0.03 0.00 0.00 0.00 6 1 0.00 0.00 -0.01 -0.09 0.38 0.70 0.00 0.00 0.00 7 1 0.00 0.01 -0.01 0.01 -0.09 0.07 0.00 0.00 0.00 8 1 0.00 0.01 -0.01 0.00 -0.02 0.02 0.00 -0.01 0.02 9 1 0.00 0.00 0.00 -0.01 0.02 0.04 0.00 0.00 0.00 10 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.11 -0.72 0.68 11 1 0.57 0.63 0.06 0.00 0.00 0.00 -0.01 -0.01 0.00 12 1 -0.08 0.31 -0.41 0.00 0.01 -0.01 0.00 -0.01 0.02 13 1 -0.01 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Molecular mass: 59.07350 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 69.09819 463.62133 494.85412 X 0.99996 -0.00884 -0.00229 Y 0.00868 0.99794 -0.06359 Z 0.00285 0.06357 0.99797 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.25349 0.18682 0.17503 Rotational constants (GHZ): 26.11850 3.89271 3.64702 Zero-point vibrational energy 319428.3 (Joules/Mol) 76.34521 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 181.27 330.69 389.19 408.66 652.21 (Kelvin) 1130.39 1189.65 1301.11 1486.06 1535.25 1614.60 1661.67 1729.52 1810.23 1899.29 2016.55 2073.26 2135.60 2164.70 2184.30 2196.11 2198.88 2224.91 2237.18 4198.98 4237.62 4378.79 4387.24 4417.15 4473.16 4485.11 4506.05 5001.32 Zero-point correction= 0.121664 (Hartree/Particle) Thermal correction to Energy= 0.127253 Thermal correction to Enthalpy= 0.128198 Thermal correction to Gibbs Free Energy= 0.093889 Sum of electronic and zero-point Energies= -174.357865 Sum of electronic and thermal Energies= -174.352275 Sum of electronic and thermal Enthalpies= -174.351331 Sum of electronic and thermal Free Energies= -174.385640 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 79.853 18.590 72.209 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.149 Rotational 0.889 2.981 24.276 Vibrational 78.075 12.628 9.784 Vibration 1 0.611 1.927 3.006 Vibration 2 0.652 1.795 1.880 Vibration 3 0.674 1.728 1.593 Vibration 4 0.682 1.703 1.509 Vibration 5 0.812 1.354 0.786 Q Log10(Q) Ln(Q) Total Bot 0.651965D-43 -43.185776 -99.438924 Total V=0 0.596464D+13 12.775584 29.416869 Vib (Bot) 0.810550D-55 -55.091220 -126.852222 Vib (Bot) 1 0.161974D+01 0.209447 0.482269 Vib (Bot) 2 0.856981D+00 -0.067029 -0.154339 Vib (Bot) 3 0.714267D+00 -0.146140 -0.336499 Vib (Bot) 4 0.675448D+00 -0.170408 -0.392379 Vib (Bot) 5 0.377279D+00 -0.423337 -0.974769 Vib (V=0) 0.741549D+01 0.870140 2.003571 Vib (V=0) 1 0.219516D+01 0.341466 0.786256 Vib (V=0) 2 0.149218D+01 0.173821 0.400237 Vib (V=0) 3 0.137188D+01 0.137317 0.316183 Vib (V=0) 4 0.134038D+01 0.127226 0.292950 Vib (V=0) 5 0.112637D+01 0.051681 0.119000 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.178461D+08 7.251544 16.697298 Rotational 0.450713D+05 4.653900 10.716001 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004378 -0.000006085 0.000086982 2 6 -0.000006817 0.000060882 -0.000005088 3 7 0.000011182 -0.000011653 -0.000022069 4 6 -0.000067446 0.000061415 0.000058690 5 1 0.000011617 -0.000015051 0.000005907 6 1 -0.000010230 -0.000010886 -0.000045511 7 1 0.000019655 0.000000012 -0.000003245 8 1 0.000021923 -0.000010813 0.000006225 9 1 -0.000002230 -0.000003025 -0.000002440 10 1 -0.000027183 -0.000023385 -0.000012349 11 1 0.000008970 -0.000019817 -0.000019352 12 1 0.000018762 0.000004004 -0.000019070 13 1 0.000017420 -0.000025598 -0.000028680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086982 RMS 0.000028849 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000004( 1) -0.000006( 14) 0.000087( 27) 2 C -0.000007( 2) 0.000061( 15) -0.000005( 28) 3 N 0.000011( 3) -0.000012( 16) -0.000022( 29) 4 C -0.000067( 4) 0.000061( 17) 0.000059( 30) 5 H 0.000012( 5) -0.000015( 18) 0.000006( 31) 6 H -0.000010( 6) -0.000011( 19) -0.000046( 32) 7 H 0.000020( 7) 0.000000( 20) -0.000003( 33) 8 H 0.000022( 8) -0.000011( 21) 0.000006( 34) 9 H -0.000002( 9) -0.000003( 22) -0.000002( 35) 10 H -0.000027( 10) -0.000023( 23) -0.000012( 36) 11 H 0.000009( 11) -0.000020( 24) -0.000019( 37) 12 H 0.000019( 12) 0.000004( 25) -0.000019( 38) 13 H 0.000017( 13) -0.000026( 26) -0.000029( 39) ------------------------------------------------------------------------ Internal Forces: Max 0.000086982 RMS 0.000028849 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 --- 0.00126 0.00230 0.00389 0.00698 0.01974 Eigenvalues --- 0.03058 0.03456 0.05249 0.05720 0.06793 Eigenvalues --- 0.07605 0.08269 0.09506 0.10990 0.11324 Eigenvalues --- 0.11641 0.13285 0.14030 0.17585 0.18904 Eigenvalues --- 0.21156 0.28339 0.33458 0.50099 0.58043 Eigenvalues --- 0.68312 0.71794 0.74104 0.76775 0.80205 Eigenvalues --- 0.81857 0.85658 1.01072 Angle between quadratic step and forces= 79.12 degrees. Linear search not attempted -- first point. TrRot= -0.000003 -0.000042 0.000056 0.000008 -0.000004 0.000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.32451 0.00000 0.00000 0.00017 0.00018 -1.32433 Y1 -0.28541 -0.00001 0.00000 0.00038 0.00032 -0.28509 Z1 -3.34146 0.00009 0.00000 0.00031 0.00036 -3.34110 X2 -1.28950 -0.00001 0.00000 0.00001 0.00001 -1.28949 Y2 -0.08036 0.00006 0.00000 -0.00081 -0.00087 -0.08124 Z2 -0.46349 -0.00001 0.00000 0.00022 0.00028 -0.46322 X3 1.29693 0.00001 0.00000 -0.00002 -0.00003 1.29690 Y3 -0.04054 -0.00001 0.00000 -0.00057 -0.00059 -0.04113 Z3 0.49986 -0.00002 0.00000 0.00002 0.00008 0.49994 X4 1.42789 -0.00007 0.00000 -0.00019 -0.00021 1.42768 Y4 0.23099 0.00006 0.00000 0.00069 0.00067 0.23165 Z4 3.23790 0.00006 0.00000 -0.00005 0.00001 3.23791 X5 -3.26628 0.00001 0.00000 0.00019 0.00021 -3.26608 Y5 -0.39413 -0.00002 0.00000 0.00185 0.00176 -0.39237 Z5 -4.05135 0.00001 0.00000 0.00010 0.00014 -4.05121 X6 -0.29648 -0.00001 0.00000 -0.00100 -0.00096 -0.29744 Y6 -1.97064 -0.00001 0.00000 0.00018 0.00013 -1.97050 Z6 -3.96043 -0.00005 0.00000 -0.00127 -0.00121 -3.96164 X7 -0.42950 0.00002 0.00000 0.00129 0.00129 -0.42822 Y7 1.36731 0.00000 0.00000 0.00032 0.00027 1.36758 Z7 -4.21961 0.00000 0.00000 0.00121 0.00127 -4.21834 X8 -2.23947 0.00002 0.00000 0.00071 0.00074 -2.23873 Y8 -1.73090 -0.00001 0.00000 -0.00152 -0.00160 -1.73249 Z8 0.36368 0.00001 0.00000 -0.00034 -0.00030 0.36339 X9 -2.40073 0.00000 0.00000 -0.00048 -0.00051 -2.40124 Y9 1.59143 0.00000 0.00000 -0.00137 -0.00145 1.58999 Z9 0.13839 0.00000 0.00000 0.00082 0.00087 0.13926 X10 2.23982 -0.00003 0.00000 -0.00026 -0.00029 2.23953 Y10 1.42381 -0.00002 0.00000 -0.00094 -0.00095 1.42286 Z10 -0.32307 -0.00001 0.00000 -0.00080 -0.00073 -0.32380 X11 3.40639 0.00001 0.00000 -0.00009 -0.00011 3.40628 Y11 0.37366 -0.00002 0.00000 0.00019 0.00020 0.37385 Z11 3.82797 -0.00002 0.00000 -0.00026 -0.00019 3.82778 X12 0.62530 0.00002 0.00000 -0.00039 -0.00039 0.62491 Y12 -1.45695 0.00000 0.00000 0.00105 0.00102 -1.45593 Z12 4.13399 -0.00002 0.00000 0.00034 0.00040 4.13439 X13 0.39920 0.00002 0.00000 0.00013 0.00008 0.39928 Y13 1.88889 -0.00003 0.00000 0.00112 0.00109 1.88998 Z13 3.99370 -0.00003 0.00000 -0.00103 -0.00097 3.99273 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.001758 0.001800 YES RMS Displacement 0.000755 0.001200 YES Predicted change in Energy=-8.009188D-08 Optimization completed. -- Stationary point found. 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THE LITTLE THINGS ARE SERIOUS AND THE BIG ONES ARE NOT. WILL ROGERS Job cpu time: 0 days 0 hours 15 minutes 42.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 01:33:08 2010.