Entering Gaussian System, Link 0=g03 Input=a0001.gjf Output=a0001.log Initial command: l1.exe .\gxx.inp a0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 5600. 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; ----------- Methylamine ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.2538 0.34157 -0.56357 H 1.34923 0.33742 -0.57005 H -0.06626 1.38921 -0.57004 H -0.08932 -0.12019 -1.50636 N -0.22031 -0.29649 0.66769 H 0.06476 -1.2746 0.67703 H -1.23906 -0.30586 0.67701 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 0.253800 0.341574 -0.563572 2 1 0 1.349229 0.337422 -0.570049 3 1 0 -0.066260 1.389210 -0.570042 4 1 0 -0.089318 -0.120189 -1.506361 5 7 0 -0.220306 -0.296489 0.667692 6 1 0 0.064756 -1.274596 0.677032 7 1 0 -1.239064 -0.305864 0.677007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095456 0.000000 3 H 1.095455 1.763481 0.000000 4 H 1.104448 1.776374 1.776376 0.000000 5 N 1.465576 2.096971 2.096974 2.185119 0.000000 6 H 2.046177 2.409084 2.944185 2.474591 1.018843 7 H 2.046180 2.944185 2.409124 2.474567 1.018843 6 7 6 H 0.000000 7 H 1.624312 0.000000 Stoichiometry CH5N Framework group C1[X(CH5N)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.705968 0.000000 0.017588 2 1 0 1.115520 0.881764 -0.487171 3 1 0 1.115531 -0.881718 -0.487245 4 1 0 1.085987 -0.000040 1.054599 5 7 0 -0.752523 0.000000 -0.126345 6 1 0 -1.142592 0.812157 0.349352 7 1 0 -1.142596 -0.812155 0.349354 --------------------------------------------------------------------- Rotational constants (GHZ): 102.6713375 22.7052371 21.8502658 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 1.334086835296 0.000000000000 0.033236529468 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.334086835296 0.000000000000 0.033236529468 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.334086835296 0.000000000000 0.033236529468 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.334086835296 0.000000000000 0.033236529468 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 2.108026705407 1.666291884446 -0.920620707858 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 2.108026705407 1.666291884446 -0.920620707858 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 2.108048390381 -1.666204740159 -0.920759487170 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 8 S 1 bf 19 - 19 2.108048390381 -1.666204740159 -0.920759487170 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 9 S 3 bf 20 - 20 2.052217313354 -0.000075022213 1.992903319555 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 10 S 1 bf 21 - 21 2.052217313354 -0.000075022213 1.992903319555 0.1612777588D+00 0.1000000000D+01 Atom N5 Shell 11 S 6 bf 22 - 22 -1.422061902484 0.000000000000 -0.238757811866 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N5 Shell 12 SP 3 bf 23 - 26 -1.422061902484 0.000000000000 -0.238757811866 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N5 Shell 13 SP 1 bf 27 - 30 -1.422061902484 0.000000000000 -0.238757811866 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N5 Shell 14 D 1 bf 31 - 36 -1.422061902484 0.000000000000 -0.238757811866 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 15 S 3 bf 37 - 37 -2.159185643759 1.534754331034 0.660179044089 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 16 S 1 bf 38 - 38 -2.159185643759 1.534754331034 0.660179044089 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 17 S 3 bf 39 - 39 -2.159194459775 -1.534749591685 0.660183337638 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 18 S 1 bf 40 - 40 -2.159194459775 -1.534749591685 0.660183337638 0.1612777588D+00 0.1000000000D+01 There are 40 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. 40 basis functions, 76 primitive gaussians, 40 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.8877334532 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 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) 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) 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= 878949. 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) = -95.8532046458 A.U. after 11 cycles Convg = 0.8651D-08 -V/T = 2.0099 S**2 = 0.0000 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 40 NOA= 9 NOB= 9 NVA= 31 NVB= 31 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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= 767513. There are 24 degrees of freedom in the 1st order CPHF. 21 vectors were produced by pass 0. AX will form 21 AO Fock derivatives at one time. 21 vectors were produced by pass 1. 21 vectors were produced by pass 2. 21 vectors were produced by pass 3. 21 vectors were produced by pass 4. 4 vectors were produced by pass 5. Inv2: IOpt= 1 Iter= 1 AM= 1.43D-15 Conv= 1.00D-12. Inverted reduced A of dimension 109 with in-core refinement. Isotropic polarizability for W= 0.000000 19.05 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.30857 -10.19815 -0.86835 -0.65455 -0.48310 Alpha occ. eigenvalues -- -0.43386 -0.39520 -0.36366 -0.22884 Alpha virt. eigenvalues -- 0.08441 0.14006 0.15340 0.17684 0.18391 Alpha virt. eigenvalues -- 0.23921 0.54696 0.56484 0.58983 0.73606 Alpha virt. eigenvalues -- 0.74454 0.79824 0.86045 0.91339 0.92359 Alpha virt. eigenvalues -- 0.92613 0.96795 1.06132 1.38669 1.52367 Alpha virt. eigenvalues -- 1.55450 1.88174 2.02992 2.06639 2.16993 Alpha virt. eigenvalues -- 2.31546 2.36246 2.44626 2.65624 3.75955 Alpha virt. eigenvalues -- 4.24304 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -14.30857 -10.19815 -0.86835 -0.65455 -0.48310 1 1 C 1S 0.00000 0.99290 -0.09743 -0.17065 0.00000 2 2S 0.00013 0.04937 0.18497 0.33923 0.00000 3 2PX -0.00027 -0.00023 -0.09608 0.09190 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.23390 5 2PZ -0.00006 -0.00004 -0.00419 -0.01162 0.00000 6 3S -0.00010 -0.01531 0.11291 0.32793 0.00000 7 3PX 0.00018 0.00017 -0.00390 0.03707 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.11469 9 3PZ 0.00026 0.00026 0.00345 0.00890 0.00000 10 4XX 0.00009 -0.00911 0.01540 -0.01400 0.00000 11 4YY -0.00004 -0.00913 -0.00486 0.00472 0.00000 12 4ZZ -0.00001 -0.00913 -0.00617 0.00358 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 -0.00583 14 4XZ 0.00002 0.00000 0.00084 0.00055 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00918 16 2 H 1S 0.00000 -0.00007 0.04202 0.13762 0.09968 17 2S -0.00003 0.00279 0.00662 0.04471 0.05683 18 3 H 1S 0.00000 -0.00007 0.04202 0.13762 -0.09968 19 2S -0.00003 0.00279 0.00662 0.04471 -0.05682 20 4 H 1S -0.00006 -0.00010 0.04088 0.12857 -0.00001 21 2S -0.00013 0.00261 0.00261 0.03493 0.00000 22 5 N 1S 0.99272 -0.00014 -0.18401 0.07581 0.00000 23 2S 0.03464 -0.00018 0.38340 -0.16372 0.00000 24 2PX 0.00029 -0.00024 0.04148 0.16214 0.00000 25 2PY 0.00000 0.00000 0.00000 0.00000 0.41680 26 2PZ 0.00123 0.00000 0.09167 -0.07427 0.00000 27 3S 0.00369 0.00288 0.38453 -0.20268 0.00000 28 3PX -0.00013 0.00124 0.01527 0.06902 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.19976 30 3PZ -0.00046 0.00000 0.04648 -0.03934 0.00000 31 4XX -0.00824 -0.00060 0.00240 0.01584 0.00000 32 4YY -0.00815 -0.00011 0.00645 -0.00904 0.00000 33 4ZZ -0.00818 -0.00011 -0.00649 -0.00271 0.00000 34 4XY 0.00000 0.00000 0.00000 0.00000 -0.00255 35 4XZ -0.00004 -0.00006 -0.00477 0.01192 0.00000 36 4YZ 0.00000 0.00000 0.00000 0.00000 0.02965 37 6 H 1S 0.00026 -0.00008 0.12144 -0.10223 0.19947 38 2S -0.00035 0.00030 0.00617 -0.02767 0.12707 39 7 H 1S 0.00026 -0.00008 0.12144 -0.10223 -0.19947 40 2S -0.00035 0.00030 0.00617 -0.02767 -0.12707 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--V EIGENVALUES -- -0.43386 -0.39520 -0.36366 -0.22884 0.08441 1 1 C 1S 0.00562 -0.00848 0.00000 -0.01300 -0.04849 2 2S -0.00564 0.01909 0.00000 0.03230 0.06089 3 2PX -0.27107 -0.28035 0.00000 -0.06871 0.16336 4 2PY 0.00000 0.00000 0.39318 0.00000 0.00000 5 2PZ -0.28984 0.31961 0.00000 -0.13820 0.03546 6 3S -0.01309 0.02128 0.00000 0.01100 0.78735 7 3PX -0.10753 -0.12475 0.00000 -0.01415 0.55189 8 3PY 0.00000 0.00000 0.18405 0.00000 0.00002 9 3PZ -0.11413 0.15601 0.00000 -0.03071 -0.01232 10 4XX 0.01607 0.01228 0.00000 0.00130 0.00819 11 4YY -0.00041 -0.02277 0.00000 0.00763 -0.01334 12 4ZZ -0.01970 0.00367 0.00000 -0.01328 -0.00994 13 4XY 0.00000 0.00000 0.02428 0.00000 0.00000 14 4XZ -0.00004 0.01255 0.00000 -0.02836 -0.00278 15 4YZ 0.00000 0.00000 -0.01852 0.00000 0.00000 16 2 H 1S 0.01054 -0.15442 0.21977 0.06461 -0.00692 17 2S 0.00979 -0.13063 0.20236 0.07809 -0.46237 18 3 H 1S 0.01055 -0.15443 -0.21976 0.06462 -0.00692 19 2S 0.00979 -0.13064 -0.20235 0.07810 -0.46234 20 4 H 1S -0.21862 0.14018 -0.00001 -0.14956 -0.00750 21 2S -0.18079 0.11952 -0.00001 -0.21641 -0.52011 22 5 N 1S -0.02981 0.00591 0.00000 0.06577 -0.10925 23 2S 0.07187 -0.00923 0.00000 -0.14238 0.14712 24 2PX 0.30431 0.30274 0.00000 0.12624 -0.08658 25 2PY 0.00000 0.00000 -0.24661 0.00000 0.00000 26 2PZ 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0.25998 -0.00007 -0.31950 0.00000 5 2PZ 0.00618 -0.00003 -0.43320 0.00007 0.08252 6 3S 2.50408 0.00001 -0.07155 -0.00002 -0.94102 7 3PX 0.08472 0.00001 0.28876 -0.00003 1.60895 8 3PY -0.00001 0.61924 -0.00023 -1.26094 0.00000 9 3PZ -0.01530 -0.00010 -1.31898 0.00019 0.44964 10 4XX -0.01681 0.00000 0.00834 0.00000 0.03636 11 4YY -0.00466 0.00000 -0.01518 0.00000 -0.01564 12 4ZZ -0.00834 0.00000 0.00932 0.00000 -0.02027 13 4XY 0.00000 -0.01724 0.00000 -0.00258 0.00000 14 4XZ 0.00224 0.00000 0.00381 0.00000 0.01198 15 4YZ 0.00000 0.00057 0.00000 -0.02025 0.00000 16 2 H 1S -0.02523 -0.05832 -0.04785 0.07959 -0.06025 17 2S -1.05725 -0.83032 -0.92899 1.29573 -0.03423 18 3 H 1S -0.02523 0.05831 -0.04788 -0.07957 -0.06024 19 2S -1.05728 0.83014 -0.92962 -1.29537 -0.03420 20 4 H 1S -0.02271 0.00001 0.08523 -0.00001 -0.05419 21 2S -1.03978 0.00016 1.66634 -0.00030 -0.62723 22 5 N 1S 0.07289 0.00000 -0.00362 0.00000 -0.04810 23 2S -0.07602 0.00000 0.00081 0.00000 0.06198 24 2PX -0.04153 0.00001 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0.00000 0.00000 0.00000 0.00000 31 4XX -0.00003 -0.00080 -0.00088 0.00000 0.00000 32 4YY 0.00010 -0.00104 0.00565 0.00000 0.00000 33 4ZZ -0.00060 -0.00046 -0.01010 0.00000 0.00000 34 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 35 4XZ 0.00006 0.00000 0.00000 0.00000 0.00000 36 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 6 H 1S -0.00064 -0.00156 0.02447 0.01311 0.06133 38 2S -0.00337 0.00047 -0.00679 0.00542 0.02599 39 7 H 1S -0.00064 -0.00156 0.02447 0.01311 0.06133 40 2S -0.00337 0.00047 -0.00679 0.00542 0.02599 26 27 28 29 30 26 2PZ 0.65116 27 3S 0.00000 0.56882 28 3PX 0.00000 0.00000 0.13797 29 3PY 0.00000 0.00000 0.00000 0.11677 30 3PZ 0.26835 0.00000 0.00000 0.00000 0.41623 31 4XX 0.00000 -0.00045 0.00000 0.00000 0.00000 32 4YY 0.00000 0.00822 0.00000 0.00000 0.00000 33 4ZZ 0.00000 -0.01702 0.00000 0.00000 0.00000 34 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 35 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 6 H 1S 0.02019 0.03263 0.00913 0.05250 0.02384 38 2S 0.00897 -0.02597 0.00552 0.03629 0.01888 39 7 H 1S 0.02019 0.03263 0.00914 0.05249 0.02384 40 2S 0.00897 -0.02597 0.00552 0.03629 0.01888 31 32 33 34 35 31 4XX 0.00094 32 4YY -0.00008 0.00070 33 4ZZ -0.00017 -0.00009 0.00270 34 4XY 0.00000 0.00000 0.00000 0.00063 35 4XZ 0.00000 0.00000 0.00000 0.00000 0.00161 36 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 6 H 1S -0.00114 0.00174 0.00127 0.00119 0.00086 38 2S -0.00134 0.00060 0.00253 0.00020 0.00009 39 7 H 1S -0.00114 0.00174 0.00127 0.00119 0.00086 40 2S -0.00134 0.00060 0.00253 0.00020 0.00009 36 37 38 39 40 36 4YZ 0.00254 37 6 H 1S 0.00416 0.20854 38 2S 0.00061 0.08292 0.09341 39 7 H 1S 0.00416 -0.00118 -0.00908 0.20854 40 2S 0.00061 -0.00908 -0.01554 0.08292 0.09341 Gross orbital populations: 1 1 1 C 1S 1.99174 2 2S 0.68095 3 2PX 0.63768 4 2PY 0.73502 5 2PZ 0.72200 6 3S 0.59444 7 3PX 0.20252 8 3PY 0.36747 9 3PZ 0.33622 10 4XX 0.00294 11 4YY 0.00522 12 4ZZ 0.00379 13 4XY 0.00919 14 4XZ 0.01395 15 4YZ 0.00608 16 2 H 1S 0.52996 17 2S 0.31713 18 3 H 1S 0.52996 19 2S 0.31713 20 4 H 1S 0.53206 21 2S 0.34753 22 5 N 1S 1.99182 23 2S 0.78805 24 2PX 0.74733 25 2PY 0.76371 26 2PZ 0.97895 27 3S 0.89484 28 3PX 0.37965 29 3PY 0.39972 30 3PZ 0.73674 31 4XX 0.00271 32 4YY 0.01528 33 4ZZ -0.01915 34 4XY 0.00649 35 4XZ 0.00692 36 4YZ 0.01218 37 6 H 1S 0.51332 38 2S 0.19258 39 7 H 1S 0.51332 40 2S 0.19258 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.919902 0.385695 0.385695 0.369773 0.328361 -0.040107 2 H 0.385695 0.568744 -0.027054 -0.043559 -0.039097 -0.003675 3 H 0.385695 -0.027054 0.568745 -0.043560 -0.039098 0.006031 4 H 0.369773 -0.043559 -0.043560 0.651638 -0.045779 -0.004461 5 N 0.328361 -0.039097 -0.039098 -0.045779 6.870482 0.315185 6 H -0.040107 -0.003675 0.006031 -0.004461 0.315185 0.467788 7 H -0.040106 0.006031 -0.003674 -0.004461 0.315185 -0.034871 7 1 C -0.040106 2 H 0.006031 3 H -0.003674 4 H -0.004461 5 N 0.315185 6 H -0.034871 7 H 0.467788 Mulliken atomic charges: 1 1 C -0.309213 2 H 0.152914 3 H 0.152915 4 H 0.120408 5 N -0.705239 6 H 0.294108 7 H 0.294108 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.117023 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 N -0.117023 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.369622 2 H -0.034043 3 H -0.034046 4 H -0.113061 5 N -0.421310 6 H 0.116418 7 H 0.116420 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.188472 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 N -0.188472 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 95.1431 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2043 Y= 0.0000 Z= 1.4596 Tot= 1.4738 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.6598 YY= -12.4951 ZZ= -15.1069 XY= 0.0000 XZ= -2.1459 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0941 YY= 1.2588 ZZ= -1.3530 XY= 0.0000 XZ= -2.1459 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.9902 YYY= 0.0001 ZZZ= 1.4878 XYY= -1.9230 XXY= 0.0000 XXZ= 2.1306 XZZ= 0.3161 YZZ= -0.0001 YYZ= 0.3516 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -73.7302 YYYY= -22.8879 ZZZZ= -23.6450 XXXY= 0.0000 XXXZ= -3.8329 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= -1.6739 ZZZY= 0.0000 XXYY= -14.2179 XXZZ= -16.9040 YYZZ= -7.6491 XXYZ= 0.0000 YYXZ= -1.7960 ZZXY= -0.0001 N-N= 4.188773345319D+01 E-N=-3.062675162985D+02 KE= 9.491655742698D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -14.30857 21.96007 2 (A)--O -10.19815 15.88354 3 (A)--O -0.86835 1.76443 4 (A)--O -0.65455 1.43088 5 (A)--O -0.48310 1.17592 6 (A)--O -0.43386 1.24814 7 (A)--O -0.39520 1.20512 8 (A)--O -0.36366 1.14709 9 (A)--O -0.22884 1.64310 10 (A)--V 0.08441 1.00501 11 (A)--V 0.14006 1.16381 12 (A)--V 0.15340 0.99005 13 (A)--V 0.17684 0.96331 14 (A)--V 0.18391 0.95244 15 (A)--V 0.23921 1.60698 16 (A)--V 0.54696 2.12422 17 (A)--V 0.56484 1.65647 18 (A)--V 0.58983 1.74215 19 (A)--V 0.73606 2.65338 20 (A)--V 0.74454 1.95461 21 (A)--V 0.79824 2.63289 22 (A)--V 0.86045 2.63451 23 (A)--V 0.91339 2.80356 24 (A)--V 0.92359 2.61821 25 (A)--V 0.92613 2.85540 26 (A)--V 0.96795 2.88535 27 (A)--V 1.06132 2.00322 28 (A)--V 1.38669 2.33377 29 (A)--V 1.52367 2.66370 30 (A)--V 1.55450 2.69292 31 (A)--V 1.88174 3.09806 32 (A)--V 2.02992 3.52502 33 (A)--V 2.06639 3.29295 34 (A)--V 2.16993 3.42728 35 (A)--V 2.31546 3.63970 36 (A)--V 2.36246 3.66177 37 (A)--V 2.44626 3.80444 38 (A)--V 2.65624 4.34009 39 (A)--V 3.75955 9.81104 40 (A)--V 4.24304 10.12472 Total kinetic energy from orbitals= 9.491655742698D+01 Exact polarizability: 21.128 0.000 19.469 -0.608 0.000 16.564 Approx polarizability: 24.904 0.000 24.935 -0.495 0.000 20.773 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000090120 -0.000120627 0.000191890 2 1 0.000032842 0.000018968 -0.000009943 3 1 0.000008534 0.000036311 -0.000010017 4 1 0.000004070 0.000005398 -0.000020303 5 7 -0.000079027 -0.000106043 -0.000186943 6 1 0.000012969 0.000118821 0.000017668 7 1 0.000110732 0.000047172 0.000017649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191890 RMS 0.000083042 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000090( 1) -0.000121( 8) 0.000192( 15) 2 H 0.000033( 2) 0.000019( 9) -0.000010( 16) 3 H 0.000009( 3) 0.000036( 10) -0.000010( 17) 4 H 0.000004( 4) 0.000005( 11) -0.000020( 18) 5 N -0.000079( 5) -0.000106( 12) -0.000187( 19) 6 H 0.000013( 6) 0.000119( 13) 0.000018( 20) 7 H 0.000111( 7) 0.000047( 14) 0.000018( 21) ------------------------------------------------------------------------ Internal Forces: Max 0.000191890 RMS 0.000083042 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. 40 basis functions, 76 primitive gaussians, 40 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.8877334532 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 The nuclear repulsion energy is now 41.8877334532 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= 878920. SCF Done: E(RB+HF-LYP) = -95.8530905287 A.U. after 8 cycles Convg = 0.4482D-08 -V/T = 2.0099 S**2 = 0.0000 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 40 NOA= 9 NOB= 9 NVA= 31 NVB= 31 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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= 766863. 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. 2 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 4.66D-16 Conv= 1.00D-12. Inverted reduced A of dimension 26 with in-core refinement. Isotropic polarizability for W= 0.000000 19.09 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30712 -10.20027 -0.86751 -0.65589 -0.48233 Alpha occ. eigenvalues -- -0.43468 -0.39641 -0.36498 -0.22775 Alpha virt. eigenvalues -- 0.08595 0.13771 0.15421 0.17378 0.18299 Alpha virt. eigenvalues -- 0.23826 0.54511 0.56329 0.58824 0.73855 Alpha virt. eigenvalues -- 0.74495 0.79857 0.85885 0.91334 0.92277 Alpha virt. eigenvalues -- 0.92650 0.96804 1.06059 1.38625 1.52355 Alpha virt. eigenvalues -- 1.55439 1.88204 2.02921 2.06565 2.16988 Alpha virt. eigenvalues -- 2.31399 2.36145 2.44774 2.65636 3.76103 Alpha virt. eigenvalues -- 4.24112 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.918476 0.385035 0.385035 0.367471 0.330828 -0.039917 2 H 0.385035 0.575147 -0.027588 -0.044585 -0.039377 -0.003677 3 H 0.385035 -0.027588 0.575149 -0.044586 -0.039379 0.006036 4 H 0.367471 -0.044585 -0.044586 0.660052 -0.045754 -0.004473 5 N 0.330828 -0.039377 -0.039379 -0.045754 6.863414 0.316257 6 H -0.039917 -0.003677 0.006036 -0.004473 0.316257 0.462695 7 H -0.039917 0.006036 -0.003676 -0.004474 0.316257 -0.034364 7 1 C -0.039917 2 H 0.006036 3 H -0.003676 4 H -0.004474 5 N 0.316257 6 H -0.034364 7 H 0.462695 Mulliken atomic charges: 1 1 C -0.307010 2 H 0.149009 3 H 0.149010 4 H 0.116350 5 N -0.702245 6 H 0.297444 7 H 0.297444 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.107358 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 N -0.107358 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.375092 2 H -0.038119 3 H -0.038121 4 H -0.119020 5 N -0.422130 6 H 0.121149 7 H 0.121150 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.179831 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 N -0.179831 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 95.1695 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1026 Y= 0.0000 Z= 1.4624 Tot= 1.4660 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.6713 YY= -12.4994 ZZ= -15.1265 XY= 0.0000 XZ= -2.1578 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0944 YY= 1.2663 ZZ= -1.3607 XY= 0.0000 XZ= -2.1578 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.3087 YYY= 0.0001 ZZZ= 1.4667 XYY= -2.0153 XXY= 0.0000 XXZ= 2.1296 XZZ= 0.2351 YZZ= -0.0001 YYZ= 0.3790 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -73.8055 YYYY= -22.9097 ZZZZ= -23.7258 XXXY= 0.0000 XXXZ= -3.8630 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= -1.7198 ZZZY= 0.0000 XXYY= -14.2335 XXZZ= -16.9501 YYZZ= -7.6625 XXYZ= 0.0000 YYXZ= -1.7919 ZZXY= 0.0000 N-N= 4.188773345319D+01 E-N=-3.062614895179D+02 KE= 9.491591032244D+01 Exact polarizability: 21.198 0.000 19.460 -0.562 0.000 16.610 Approx polarizability: 25.025 0.000 24.917 -0.424 0.000 20.833 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001336374 -0.000000384 -0.000014495 2 1 0.000074602 0.000197618 -0.000073043 3 1 0.000074312 -0.000197377 -0.000072563 4 1 0.000306751 0.000000035 0.000298141 5 7 0.001190276 -0.000000190 0.000577157 6 1 -0.000155039 -0.000116299 -0.000357294 7 1 -0.000154529 0.000116597 -0.000357903 ------------------------------------------------------------------- Cartesian Forces: Max 0.001336374 RMS 0.000444514 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. 40 basis functions, 76 primitive gaussians, 40 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.8877334532 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 The nuclear repulsion energy is now 41.8877334532 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= 878920. SCF Done: E(RB+HF-LYP) = -95.8533942109 A.U. after 8 cycles Convg = 0.4486D-08 -V/T = 2.0099 S**2 = 0.0000 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 40 NOA= 9 NOB= 9 NVA= 31 NVB= 31 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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= 766863. 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. 2 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 5.46D-16 Conv= 1.00D-12. Inverted reduced A of dimension 26 with in-core refinement. Isotropic polarizability for W= 0.000000 19.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.31005 -10.19604 -0.86922 -0.65322 -0.48395 Alpha occ. eigenvalues -- -0.43309 -0.39396 -0.36229 -0.22992 Alpha virt. eigenvalues -- 0.08262 0.14259 0.15202 0.17989 0.18540 Alpha virt. eigenvalues -- 0.24019 0.54880 0.56637 0.59141 0.73357 Alpha virt. eigenvalues -- 0.74410 0.79785 0.86203 0.91275 0.92425 Alpha virt. eigenvalues -- 0.92647 0.96806 1.06210 1.38712 1.52377 Alpha virt. eigenvalues -- 1.55461 1.88143 2.03062 2.06710 2.16996 Alpha virt. eigenvalues -- 2.31693 2.36347 2.44477 2.65610 3.75806 Alpha virt. eigenvalues -- 4.24496 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.921792 0.386312 0.386312 0.371958 0.325685 -0.040300 2 H 0.386312 0.562416 -0.026525 -0.042555 -0.038817 -0.003672 3 H 0.386312 -0.026525 0.562418 -0.042557 -0.038819 0.006026 4 H 0.371958 -0.042555 -0.042557 0.643389 -0.045790 -0.004448 5 N 0.325685 -0.038817 -0.038819 -0.045790 6.877782 0.314058 6 H -0.040300 -0.003672 0.006026 -0.004448 0.314058 0.472949 7 H -0.040300 0.006026 -0.003671 -0.004449 0.314058 -0.035379 7 1 C -0.040300 2 H 0.006026 3 H -0.003671 4 H -0.004449 5 N 0.314058 6 H -0.035379 7 H 0.472949 Mulliken atomic charges: 1 1 C -0.311459 2 H 0.156816 3 H 0.156816 4 H 0.124452 5 N -0.708156 6 H 0.290765 7 H 0.290765 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.126625 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 N -0.126625 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.364120 2 H -0.029957 3 H -0.029960 4 H -0.107154 5 N -0.420408 6 H 0.111679 7 H 0.111680 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.197049 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 N -0.197049 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 95.1178 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3056 Y= 0.0000 Z= 1.4566 Tot= 1.4883 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.6488 YY= -12.4912 ZZ= -15.0876 XY= 0.0000 XZ= -2.1341 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0937 YY= 1.2514 ZZ= -1.3451 XY= 0.0000 XZ= -2.1341 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.6727 YYY= 0.0001 ZZZ= 1.5083 XYY= -1.8307 XXY= 0.0000 XXZ= 2.1311 XZZ= 0.3965 YZZ= -0.0001 YYZ= 0.3241 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -73.6592 YYYY= -22.8676 ZZZZ= -23.5658 XXXY= 0.0000 XXXZ= -3.8030 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= -1.6284 ZZZY= 0.0000 XXYY= -14.2035 XXZZ= -16.8590 YYZZ= -7.6361 XXYZ= 0.0000 YYXZ= -1.7998 ZZXY= -0.0001 N-N= 4.188773345319D+01 E-N=-3.062734363036D+02 KE= 9.491721752068D+01 Exact polarizability: 21.061 0.000 19.477 -0.653 0.000 16.519 Approx polarizability: 24.791 0.000 24.955 -0.563 0.000 20.716 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000843987 -0.000000403 0.000013561 2 1 -0.000007719 -0.000162844 0.000028324 3 1 -0.000008031 0.000163088 0.000028838 4 1 -0.000251919 0.000000059 -0.000275432 5 7 -0.001068980 -0.000000196 -0.000153203 6 1 0.000246075 0.000003282 0.000179260 7 1 0.000246587 -0.000002987 0.000178653 ------------------------------------------------------------------- Cartesian Forces: Max 0.001068980 RMS 0.000327931 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. 40 basis functions, 76 primitive gaussians, 40 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.8877334532 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 The nuclear repulsion energy is now 41.8877334851 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= 878920. SCF Done: E(RB+HF-LYP) = -95.8532393979 A.U. after 8 cycles Convg = 0.4250D-08 -V/T = 2.0099 S**2 = 0.0000 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 40 NOA= 9 NOB= 9 NVA= 31 NVB= 31 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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= 766863. 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. 2 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 4.57D-16 Conv= 1.00D-12. Inverted reduced A of dimension 26 with in-core refinement. Isotropic polarizability for W= 0.000000 19.05 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30858 -10.19816 -0.86836 -0.65456 -0.48311 Alpha occ. eigenvalues -- -0.43387 -0.39521 -0.36366 -0.22884 Alpha virt. eigenvalues -- 0.08430 0.13994 0.15346 0.17668 0.18420 Alpha virt. eigenvalues -- 0.23922 0.54695 0.56483 0.58984 0.73603 Alpha virt. eigenvalues -- 0.74455 0.79824 0.86044 0.91334 0.92302 Alpha virt. eigenvalues -- 0.92670 0.96800 1.06133 1.38668 1.52366 Alpha virt. eigenvalues -- 1.55450 1.88174 2.02992 2.06638 2.16992 Alpha virt. eigenvalues -- 2.31545 2.36245 2.44626 2.65623 3.75955 Alpha virt. eigenvalues -- 4.24304 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.920007 0.383920 0.387328 0.369785 0.328369 -0.040602 2 H 0.383920 0.579602 -0.027050 -0.044456 -0.039688 -0.003708 3 H 0.387328 -0.027050 0.558070 -0.042670 -0.038512 0.006034 4 H 0.369785 -0.044456 -0.042670 0.651622 -0.045777 -0.004583 5 N 0.328369 -0.039688 -0.038512 -0.045777 6.870533 0.313438 6 H -0.040602 -0.003708 0.006034 -0.004583 0.313438 0.475442 7 H -0.039615 0.006027 -0.003640 -0.004341 0.316842 -0.034872 7 1 C -0.039615 2 H 0.006027 3 H -0.003640 4 H -0.004341 5 N 0.316842 6 H -0.034872 7 H 0.460267 Mulliken atomic charges: 1 1 C -0.309192 2 H 0.145353 3 H 0.160440 4 H 0.120420 5 N -0.705205 6 H 0.288850 7 H 0.299333 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.117022 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 N -0.117022 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.369606 2 H -0.040419 3 H -0.027689 4 H -0.113036 5 N -0.421261 6 H 0.110471 7 H 0.122327 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.188463 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 N -0.188463 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 95.1438 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2043 Y= -0.0935 Z= 1.4596 Tot= 1.4768 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.6601 YY= -12.4956 ZZ= -15.1070 XY= -0.0122 XZ= -2.1457 YZ= 0.0082 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0941 YY= 1.2586 ZZ= -1.3528 XY= -0.0122 XZ= -2.1457 YZ= 0.0082 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.9902 YYY= -0.1850 ZZZ= 1.4879 XYY= -1.9230 XXY= -0.1481 XXZ= 2.1307 XZZ= 0.3161 YZZ= -0.0596 YYZ= 0.3517 XYZ= 0.0418 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -73.7318 YYYY= -22.8898 ZZZZ= -23.6452 XXXY= -0.0300 XXXZ= -3.8321 YYYX= -0.0430 YYYZ= 0.0247 ZZZX= -1.6734 ZZZY= 0.0135 XXYY= -14.2190 XXZZ= -16.9043 YYZZ= -7.6495 XXYZ= 0.0164 YYXZ= -1.7955 ZZXY= -0.0164 N-N= 4.188773348506D+01 E-N=-3.062674347921D+02 KE= 9.491655525979D+01 Exact polarizability: 21.128 -0.009 19.468 -0.608 -0.006 16.564 Approx polarizability: 24.905 -0.010 24.937 -0.495 0.006 20.774 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000247267 -0.000359993 0.000005199 2 1 0.000134077 0.000188838 -0.000192618 3 1 -0.000071982 0.000140085 0.000145961 4 1 0.000020551 -0.000072293 0.000006769 5 7 0.000068209 0.000351191 0.000211388 6 1 0.000018612 -0.000175562 0.000218928 7 1 0.000077799 -0.000072266 -0.000395627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395627 RMS 0.000189344 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. 40 basis functions, 76 primitive gaussians, 40 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.8877334532 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 The nuclear repulsion energy is now 41.8877334213 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= 878920. SCF Done: E(RB+HF-LYP) = -95.8532394141 A.U. after 8 cycles Convg = 0.4250D-08 -V/T = 2.0099 S**2 = 0.0000 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 40 NOA= 9 NOB= 9 NVA= 31 NVB= 31 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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= 766863. 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. 2 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 3.21D-16 Conv= 1.00D-12. Inverted reduced A of dimension 26 with in-core refinement. Isotropic polarizability for W= 0.000000 19.05 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30858 -10.19816 -0.86836 -0.65456 -0.48311 Alpha occ. eigenvalues -- -0.43387 -0.39521 -0.36366 -0.22884 Alpha virt. eigenvalues -- 0.08430 0.13994 0.15346 0.17668 0.18421 Alpha virt. eigenvalues -- 0.23922 0.54695 0.56483 0.58984 0.73603 Alpha virt. eigenvalues -- 0.74455 0.79824 0.86044 0.91334 0.92302 Alpha virt. eigenvalues -- 0.92670 0.96800 1.06133 1.38668 1.52366 Alpha virt. eigenvalues -- 1.55450 1.88174 2.02992 2.06638 2.16992 Alpha virt. eigenvalues -- 2.31545 2.36245 2.44626 2.65623 3.75955 Alpha virt. eigenvalues -- 4.24304 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.920007 0.387328 0.383921 0.369784 0.328370 -0.039615 2 H 0.387328 0.558068 -0.027050 -0.042669 -0.038510 -0.003641 3 H 0.383921 -0.027050 0.579603 -0.044458 -0.039690 0.006027 4 H 0.369784 -0.042669 -0.044458 0.651623 -0.045777 -0.004340 5 N 0.328370 -0.038510 -0.039690 -0.045777 6.870533 0.316842 6 H -0.039615 -0.003641 0.006027 -0.004340 0.316842 0.460267 7 H -0.040602 0.006034 -0.003707 -0.004584 0.313438 -0.034872 7 1 C -0.040602 2 H 0.006034 3 H -0.003707 4 H -0.004584 5 N 0.313438 6 H -0.034872 7 H 0.475442 Mulliken atomic charges: 1 1 C -0.309192 2 H 0.160440 3 H 0.145354 4 H 0.120420 5 N -0.705205 6 H 0.299333 7 H 0.288850 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.117022 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 N -0.117022 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.369606 2 H -0.027686 3 H -0.040421 4 H -0.113037 5 N -0.421261 6 H 0.122326 7 H 0.110473 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.188463 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 N -0.188463 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 95.1438 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2043 Y= 0.0935 Z= 1.4596 Tot= 1.4768 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.6601 YY= -12.4956 ZZ= -15.1070 XY= 0.0122 XZ= -2.1457 YZ= -0.0082 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0941 YY= 1.2586 ZZ= -1.3528 XY= 0.0122 XZ= -2.1457 YZ= -0.0082 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.9902 YYY= 0.1852 ZZZ= 1.4879 XYY= -1.9230 XXY= 0.1481 XXZ= 2.1307 XZZ= 0.3161 YZZ= 0.0595 YYZ= 0.3517 XYZ= -0.0417 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -73.7318 YYYY= -22.8898 ZZZZ= -23.6452 XXXY= 0.0301 XXXZ= -3.8321 YYYX= 0.0432 YYYZ= -0.0247 ZZZX= -1.6734 ZZZY= -0.0135 XXYY= -14.2190 XXZZ= -16.9043 YYZZ= -7.6495 XXYZ= -0.0164 YYXZ= -1.7955 ZZXY= 0.0163 N-N= 4.188773342133D+01 E-N=-3.062674346603D+02 KE= 9.491655521526D+01 Exact polarizability: 21.128 0.008 19.468 -0.608 0.006 16.564 Approx polarizability: 24.905 0.010 24.937 -0.495 -0.006 20.774 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000247305 0.000359204 0.000005192 2 1 -0.000071674 -0.000139870 0.000145448 3 1 0.000133781 -0.000188565 -0.000192138 4 1 0.000020564 0.000072386 0.000006802 5 7 0.000068233 -0.000351577 0.000211405 6 1 0.000077284 0.000072563 -0.000395024 7 1 0.000019118 0.000175859 0.000218316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395024 RMS 0.000189151 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. 40 basis functions, 76 primitive gaussians, 40 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.8877334532 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 The nuclear repulsion energy is now 41.8877334532 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= 878920. SCF Done: E(RB+HF-LYP) = -95.8521490927 A.U. after 8 cycles Convg = 0.8578D-08 -V/T = 2.0098 S**2 = 0.0000 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 40 NOA= 9 NOB= 9 NVA= 31 NVB= 31 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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= 766863. 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. 2 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 5.81D-16 Conv= 1.00D-12. Inverted reduced A of dimension 26 with in-core refinement. Isotropic polarizability for W= 0.000000 19.09 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30892 -10.19836 -0.86880 -0.65481 -0.48341 Alpha occ. eigenvalues -- -0.43459 -0.39532 -0.36356 -0.22873 Alpha virt. eigenvalues -- 0.08308 0.13959 0.15286 0.17547 0.18419 Alpha virt. eigenvalues -- 0.23881 0.54682 0.56417 0.59016 0.73662 Alpha virt. eigenvalues -- 0.74484 0.79818 0.85928 0.91309 0.92375 Alpha virt. eigenvalues -- 0.92650 0.96732 1.06055 1.38641 1.52360 Alpha virt. eigenvalues -- 1.55433 1.88142 2.02978 2.06623 2.16980 Alpha virt. eigenvalues -- 2.31534 2.36224 2.44613 2.65611 3.75941 Alpha virt. eigenvalues -- 4.24284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.921628 0.386749 0.386749 0.366111 0.329274 -0.040273 2 H 0.386749 0.562403 -0.026176 -0.044146 -0.038691 -0.003634 3 H 0.386749 -0.026176 0.562403 -0.044147 -0.038693 0.006033 4 H 0.366111 -0.044146 -0.044147 0.666687 -0.046466 -0.004627 5 N 0.329274 -0.038691 -0.038693 -0.046466 6.865035 0.314352 6 H -0.040273 -0.003634 0.006033 -0.004627 0.314352 0.471847 7 H -0.040273 0.006033 -0.003633 -0.004628 0.314352 -0.035191 7 1 C -0.040273 2 H 0.006033 3 H -0.003633 4 H -0.004628 5 N 0.314352 6 H -0.035191 7 H 0.471846 Mulliken atomic charges: 1 1 C -0.309966 2 H 0.157462 3 H 0.157463 4 H 0.111216 5 N -0.699163 6 H 0.291494 7 H 0.291494 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.116175 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 N -0.116175 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.369975 2 H -0.030172 3 H -0.030174 4 H -0.121554 5 N -0.414685 6 H 0.113304 7 H 0.113305 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.188076 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 N -0.188076 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 95.1636 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2071 Y= 0.0000 Z= 1.3799 Tot= 1.3953 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.6687 YY= -12.4875 ZZ= -15.1330 XY= 0.0000 XZ= -2.1847 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0944 YY= 1.2756 ZZ= -1.3700 XY= 0.0000 XZ= -2.1847 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.9736 YYY= 0.0001 ZZZ= 1.3307 XYY= -1.8771 XXY= 0.0000 XXZ= 2.0106 XZZ= 0.2819 YZZ= -0.0001 YYZ= 0.2945 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -73.7722 YYYY= -22.8575 ZZZZ= -23.7705 XXXY= 0.0000 XXXZ= -3.9271 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= -1.7890 ZZZY= 0.0000 XXYY= -14.2038 XXZZ= -16.9602 YYZZ= -7.6483 XXYZ= 0.0000 YYXZ= -1.8218 ZZXY= -0.0001 N-N= 4.188773345319D+01 E-N=-3.062620641477D+02 KE= 9.491755273816D+01 Exact polarizability: 21.174 0.000 19.462 -0.562 0.000 16.625 Approx polarizability: 24.963 0.000 24.934 -0.437 0.000 20.859 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000474570 -0.000000391 -0.000652664 2 1 -0.000026981 -0.000149817 -0.000037413 3 1 -0.000027293 0.000150072 -0.000036885 4 1 0.000217097 0.000000030 0.000455294 5 7 0.000392842 -0.000000190 0.001119832 6 1 -0.000040802 0.000105605 -0.000423774 7 1 -0.000040291 -0.000105310 -0.000424389 ------------------------------------------------------------------- Cartesian Forces: Max 0.001119832 RMS 0.000361767 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. 40 basis functions, 76 primitive gaussians, 40 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.8877334532 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 40 RedAO= T NBF= 40 NBsUse= 40 1.00D-06 NBFU= 40 The nuclear repulsion energy is now 41.8877334532 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= 878920. SCF Done: E(RB+HF-LYP) = -95.8543193492 A.U. after 8 cycles Convg = 0.8272D-08 -V/T = 2.0099 S**2 = 0.0000 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 40 NOA= 9 NOB= 9 NVA= 31 NVB= 31 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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= 766863. 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. 2 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 4.10D-16 Conv= 1.00D-12. Inverted reduced A of dimension 26 with in-core refinement. Isotropic polarizability for W= 0.000000 19.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30823 -10.19795 -0.86791 -0.65430 -0.48282 Alpha occ. eigenvalues -- -0.43314 -0.39508 -0.36377 -0.22895 Alpha virt. eigenvalues -- 0.08569 0.14031 0.15383 0.17843 0.18375 Alpha virt. eigenvalues -- 0.23962 0.54708 0.56550 0.58950 0.73548 Alpha virt. eigenvalues -- 0.74424 0.79828 0.86163 0.91360 0.92340 Alpha virt. eigenvalues -- 0.92584 0.96863 1.06210 1.38696 1.52373 Alpha virt. eigenvalues -- 1.55467 1.88206 2.03006 2.06653 2.17004 Alpha virt. eigenvalues -- 2.31557 2.36266 2.44638 2.65635 3.75969 Alpha virt. eigenvalues -- 4.24324 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.918437 0.384607 0.384606 0.373188 0.327448 -0.039933 2 H 0.384607 0.575136 -0.027944 -0.042970 -0.039507 -0.003716 3 H 0.384606 -0.027944 0.575138 -0.042971 -0.039509 0.006028 4 H 0.373188 -0.042970 -0.042971 0.636901 -0.045093 -0.004299 5 N 0.327448 -0.039507 -0.039509 -0.045093 6.875986 0.315987 6 H -0.039933 -0.003716 0.006028 -0.004299 0.315987 0.463757 7 H -0.039933 0.006028 -0.003714 -0.004300 0.315987 -0.034547 7 1 C -0.039933 2 H 0.006028 3 H -0.003714 4 H -0.004300 5 N 0.315987 6 H -0.034547 7 H 0.463757 Mulliken atomic charges: 1 1 C -0.308420 2 H 0.148366 3 H 0.148366 4 H 0.129543 5 N -0.711300 6 H 0.296723 7 H 0.296723 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.117855 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 N -0.117855 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.369280 2 H -0.037900 3 H -0.037902 4 H -0.104633 5 N -0.427949 6 H 0.119552 7 H 0.119553 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.188845 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 N -0.188845 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 95.1237 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2013 Y= 0.0000 Z= 1.5390 Tot= 1.5521 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.6512 YY= -12.5030 ZZ= -15.0814 XY= 0.0000 XZ= -2.1075 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0940 YY= 1.2422 ZZ= -1.3362 XY= 0.0000 XZ= -2.1075 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.0078 YYY= 0.0001 ZZZ= 1.6437 XYY= -1.9690 XXY= 0.0000 XXZ= 2.2499 XZZ= 0.3495 YZZ= -0.0001 YYZ= 0.4086 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -73.6905 YYYY= -22.9192 ZZZZ= -23.5228 XXXY= 0.0000 XXXZ= -3.7397 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= -1.5602 ZZZY= 0.0000 XXYY= -14.2327 XXZZ= -16.8492 YYZZ= -7.6504 XXYZ= 0.0000 YYXZ= -1.7701 ZZXY= -0.0001 N-N= 4.188773345319D+01 E-N=-3.062728333654D+02 KE= 9.491554779230D+01 Exact polarizability: 21.082 0.000 19.474 -0.653 0.000 16.504 Approx polarizability: 24.848 0.000 24.938 -0.551 0.000 20.689 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025996 -0.000000394 0.000638385 2 1 0.000088074 0.000183515 -0.000012308 3 1 0.000087784 -0.000183285 -0.000011843 4 1 -0.000170177 0.000000063 -0.000412654 5 7 -0.000261611 -0.000000197 -0.000694990 6 1 0.000140707 -0.000225499 0.000247006 7 1 0.000141218 0.000225797 0.000246405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000694990 RMS 0.000267727 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= 3 J= 1 Difference= 8.2374163952D-06 Isotropic polarizability= 19.05 Bohr**3. 1 2 3 1 0.211279D+02 2 -0.386059D-04 0.194678D+02 3 -0.607566D+00 -0.470501D-05 0.165638D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 2.1738424810D-05 Max difference between off-diagonal polar derivs: MXY= 3 1 M= 3 D= 3.0272815293D-04 Max difference in off-diagonal hyperpolarizabilities= 2.6499853914D-03 ZXX Final packed hyperpolarizability: K= 1 block: 1 1 0.364276D+02 K= 2 block: 1 2 1 -0.913387D-03 2 -0.448120D+01 0.292739D-02 K= 3 block: 1 2 3 1 0.241892D+02 2 -0.943198D-04 -0.311199D+01 3 0.241586D+02 -0.264376D-02 0.320256D+02 Full mass-weighted force constant matrix: Low frequencies --- 0.0006 0.0010 0.0011 4.3461 12.1911 21.5618 Low frequencies --- 334.0616 878.8330 988.1644 Diagonal vibrational polarizability: 3.6652407 10.9585459 3.3032726 Diagonal vibrational hyperpolarizability: -7.2323507 -0.0026089 12.6671167 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 -- 334.0491 878.8330 988.1644 Red. masses -- 1.0313 1.2524 1.0523 Frc consts -- 0.0678 0.5699 0.6054 IR Inten -- 44.9171 168.9179 0.0005 Raman Activ -- 2.3343 5.6668 0.5822 Depolar (P) -- 0.7500 0.6025 0.7500 Depolar (U) -- 0.8571 0.7520 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.00 -0.01 0.00 -0.06 0.00 2 1 -0.08 0.20 0.30 0.16 0.02 0.12 -0.46 0.15 -0.01 3 1 0.08 0.20 -0.30 0.16 -0.02 0.12 0.46 0.15 0.01 4 1 0.00 -0.31 0.00 -0.28 0.00 0.09 0.00 0.28 0.00 5 7 0.00 -0.04 0.00 -0.10 0.00 -0.09 0.00 0.00 0.00 6 1 0.04 0.27 -0.49 0.35 -0.10 0.52 0.43 0.12 0.15 7 1 -0.04 0.27 0.49 0.35 0.10 0.52 -0.43 0.12 -0.15 4 5 6 A A A Frequencies -- 1069.1860 1192.6315 1371.6065 Red. masses -- 3.2096 1.4018 1.3395 Frc consts -- 2.1617 1.1747 1.4847 IR Inten -- 6.8126 8.2203 0.1200 Raman Activ -- 8.5172 5.5622 4.6296 Depolar (P) -- 0.3590 0.4619 0.7500 Depolar (U) -- 0.5283 0.6319 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.32 0.00 0.08 -0.06 0.00 0.14 0.00 0.14 0.00 2 1 0.10 -0.02 -0.13 -0.39 -0.07 -0.25 0.35 -0.07 -0.08 3 1 0.10 0.02 -0.13 -0.39 0.07 -0.25 -0.35 -0.07 0.08 4 1 0.66 0.00 -0.06 0.60 0.00 -0.10 0.00 -0.29 0.00 5 7 -0.28 0.00 -0.03 0.04 0.00 -0.10 0.00 -0.10 0.00 6 1 -0.39 0.01 -0.11 0.17 -0.09 0.21 0.54 0.10 0.11 7 1 -0.39 -0.01 -0.11 0.17 0.09 0.21 -0.54 0.10 -0.11 7 8 9 A A A Frequencies -- 1484.7975 1528.0422 1546.9828 Red. masses -- 1.1650 1.0559 1.0347 Frc consts -- 1.5133 1.4525 1.4589 IR Inten -- 3.2506 8.1776 1.9458 Raman Activ -- 8.8433 24.1554 22.9909 Depolar (P) -- 0.6477 0.7020 0.7500 Depolar (U) -- 0.7862 0.8249 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.00 0.02 -0.03 0.00 -0.06 0.00 -0.04 0.00 2 1 0.55 -0.31 -0.02 -0.04 0.32 0.51 0.32 0.05 0.39 3 1 0.55 0.31 -0.02 -0.04 -0.32 0.51 -0.32 0.05 -0.39 4 1 0.40 0.00 -0.16 0.49 0.00 -0.20 0.00 0.69 0.00 5 7 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 6 1 0.04 0.02 0.00 0.02 0.00 0.01 0.08 0.01 0.01 7 1 0.04 -0.02 0.00 0.02 0.00 0.01 -0.08 0.01 -0.01 10 11 12 A A A Frequencies -- 1704.2372 2971.7376 3080.1965 Red. masses -- 1.0841 1.0602 1.0736 Frc consts -- 1.8551 5.5164 6.0016 IR Inten -- 21.1212 102.6199 41.9497 Raman Activ -- 11.2592 122.6278 89.1565 Depolar (P) -- 0.6768 0.2020 0.2493 Depolar (U) -- 0.8073 0.3361 0.3991 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 -0.03 0.00 -0.06 -0.04 0.00 0.07 2 1 0.05 -0.01 0.02 0.06 0.13 -0.10 0.25 0.56 -0.31 3 1 0.05 0.01 0.02 0.06 -0.13 -0.10 0.25 -0.56 -0.31 4 1 -0.03 0.00 -0.02 0.30 0.00 0.92 -0.07 0.00 -0.20 5 7 0.07 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.49 -0.41 0.29 0.00 -0.01 0.00 -0.01 0.01 0.01 7 1 -0.49 0.41 0.29 0.00 0.01 0.00 -0.01 -0.01 0.01 13 14 15 A A A Frequencies -- 3120.2123 3463.9257 3546.9474 Red. masses -- 1.1037 1.0498 1.0923 Frc consts -- 6.3310 7.4214 8.0966 IR Inten -- 36.4012 2.4999 0.9039 Raman Activ -- 71.2559 106.5096 65.6254 Depolar (P) -- 0.7500 0.1177 0.7500 Depolar (U) -- 0.8571 0.2106 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.26 -0.56 0.33 0.00 -0.01 0.01 -0.01 -0.02 0.01 3 1 0.26 -0.56 -0.33 0.00 0.01 0.01 0.01 -0.02 -0.01 4 1 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.04 0.00 -0.04 0.00 0.08 0.00 6 1 0.00 0.02 0.01 -0.27 0.58 0.29 0.27 -0.56 -0.33 7 1 0.00 0.02 -0.01 -0.27 -0.58 0.29 -0.27 -0.56 0.33 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Molecular mass: 31.04220 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 17.57785 79.48568 82.59585 X 0.99924 0.00000 -0.03897 Y 0.00000 1.00000 0.00000 Z 0.03897 0.00000 0.99924 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 4.92744 1.08968 1.04865 Rotational constants (GHZ): 102.67134 22.70524 21.85027 Zero-point vibrational energy 169161.2 (Joules/Mol) 40.43050 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 480.62 1264.44 1421.75 1538.32 1715.93 (Kelvin) 1973.43 2136.29 2198.51 2225.76 2452.01 4275.66 4431.71 4489.28 4983.81 5103.26 Zero-point correction= 0.064430 (Hartree/Particle) Thermal correction to Energy= 0.067809 Thermal correction to Enthalpy= 0.068753 Thermal correction to Gibbs Free Energy= 0.041538 Sum of electronic and zero-point Energies= -95.788775 Sum of electronic and thermal Energies= -95.785396 Sum of electronic and thermal Enthalpies= -95.784452 Sum of electronic and thermal Free Energies= -95.811666 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 42.550 9.370 57.277 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.231 Rotational 0.889 2.981 19.385 Vibrational 40.773 3.408 1.662 Vibration 1 0.716 1.608 1.240 Q Log10(Q) Ln(Q) Total Bot 0.782835D-19 -19.106330 -43.993950 Total V=0 0.338378D+11 10.529402 24.244843 Vib (Bot) 0.299456D-29 -29.523667 -67.980755 Vib (Bot) 1 0.557939D+00 -0.253413 -0.583505 Vib (V=0) 0.129439D+01 0.112065 0.258039 Vib (V=0) 1 0.124920D+01 0.096631 0.222501 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.679804D+07 6.832384 15.732145 Rotational 0.384550D+04 3.584953 8.254659 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000090120 -0.000120627 0.000191890 2 1 0.000032842 0.000018968 -0.000009943 3 1 0.000008534 0.000036311 -0.000010017 4 1 0.000004070 0.000005398 -0.000020303 5 7 -0.000079027 -0.000106043 -0.000186943 6 1 0.000012969 0.000118821 0.000017668 7 1 0.000110732 0.000047172 0.000017649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191890 RMS 0.000083042 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000090( 1) -0.000121( 8) 0.000192( 15) 2 H 0.000033( 2) 0.000019( 9) -0.000010( 16) 3 H 0.000009( 3) 0.000036( 10) -0.000010( 17) 4 H 0.000004( 4) 0.000005( 11) -0.000020( 18) 5 N -0.000079( 5) -0.000106( 12) -0.000187( 19) 6 H 0.000013( 6) 0.000119( 13) 0.000018( 20) 7 H 0.000111( 7) 0.000047( 14) 0.000018( 21) ------------------------------------------------------------------------ Internal Forces: Max 0.000191890 RMS 0.000083042 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 --- 0.00464 0.04113 0.04222 0.08596 0.10003 Eigenvalues --- 0.10934 0.14505 0.15356 0.16897 0.31578 Eigenvalues --- 0.55214 0.71451 0.73440 0.85477 0.92690 Angle between quadratic step and forces= 52.84 degrees. Linear search not attempted -- first point. TrRot= -0.000097 -0.000120 -0.000122 0.000006 -0.000038 0.000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.47961 -0.00009 0.00000 -0.00019 -0.00025 0.47936 Y1 0.64548 -0.00012 0.00000 -0.00026 -0.00037 0.64511 Z1 -1.06500 0.00019 0.00000 0.00023 0.00013 -1.06487 X2 2.54967 0.00003 0.00000 -0.00006 -0.00012 2.54955 Y2 0.63763 0.00002 0.00000 0.00015 0.00006 0.63769 Z2 -1.07724 -0.00001 0.00000 0.00015 0.00013 -1.07711 X3 -0.12521 0.00001 0.00000 0.00010 0.00001 -0.12520 Y3 2.62523 0.00004 0.00000 -0.00004 -0.00016 2.62507 Z3 -1.07722 -0.00001 0.00000 0.00014 0.00001 -1.07721 X4 -0.16879 0.00000 0.00000 0.00027 0.00028 -0.16850 Y4 -0.22712 0.00001 0.00000 0.00032 0.00020 -0.22693 Z4 -2.84661 -0.00002 0.00000 -0.00035 -0.00048 -2.84709 X5 -0.41632 -0.00008 0.00000 -0.00019 -0.00033 -0.41665 Y5 -0.56028 -0.00011 0.00000 -0.00028 -0.00040 -0.56069 Z5 1.26176 -0.00019 0.00000 -0.00072 -0.00086 1.26090 X6 0.12237 0.00001 0.00000 0.00050 0.00039 0.12276 Y6 -2.40864 0.00012 0.00000 0.00030 0.00018 -2.40846 Z6 1.27941 0.00002 0.00000 0.00068 0.00056 1.27997 X7 -2.34149 0.00011 0.00000 0.00016 0.00002 -2.34147 Y7 -0.57800 0.00005 0.00000 0.00065 0.00050 -0.57750 Z7 1.27936 0.00002 0.00000 0.00073 0.00052 1.27987 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.000859 0.001800 YES RMS Displacement 0.000356 0.001200 YES Predicted change in Energy=-1.976963D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C1H5N1|PCUSER|17-Dec-2010|0||# B3LYP /6-31G* POP=FULL GFPRINT FREQ=RAMAN||Methylamine||0,1|C,0.2538007523,0 .3415731651,-0.563572175|H,1.3492287422,0.3374217724,-0.5700489349|H,- 0.0662595903,1.3892102217,-0.5700420207|H,-0.089318422,-0.1201893265,- 1.5063607759|N,-0.2203057859,-0.2964895108,0.6676922374|H,0.0647560383 ,-1.274596336,0.6770321661|H,-1.2390636181,-0.3058640684,0.6770069533| |Version=x86-Win32-G03RevB.04|State=1-A|HF=-95.8532046|RMSD=8.651e-009 |RMSF=8.304e-005|Dipole=-0.238252,-0.3206812,-0.4202566|DipoleDeriv=0. 2546946,0.0866428,-0.093039,0.0866422,0.306935,-0.1252178,-0.0267099,- 0.0359539,0.5472354,-0.1787288,-0.0195729,0.0268967,0.004914,0.0594822 ,0.0030496,0.0027207,0.0255301,0.0171169,0.0436991,0.0719448,-0.004842 2,0.0474613,-0.1629498,0.0266333,0.0236574,0.0099727,0.0171141,-0.0017 06,-0.0538013,-0.0555786,-0.0538026,-0.0341372,-0.0747952,-0.0261742,- 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SHAKESPEARE Job cpu time: 0 days 0 hours 2 minutes 40.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 00:26:14 2010.