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= 4664. 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; ----------------- Methyl isocyanide ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -0.31106 -0.00007 0. C 1.10953 -0.00007 0.00002 C -1.48836 0.00019 -0.00003 H 1.48345 1.02817 -0.00034 H 1.48346 -0.51451 -0.89027 H 1.48346 -0.51386 0.8907 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 7 0 -0.311063 -0.000074 -0.000005 2 6 0 1.109534 -0.000068 0.000024 3 6 0 -1.488357 0.000187 -0.000033 4 1 0 1.483454 1.028174 -0.000342 5 1 0 1.483464 -0.514507 -0.890266 6 1 0 1.483460 -0.513862 0.890695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.420597 0.000000 3 C 1.177294 2.597891 0.000000 4 H 2.068232 1.094120 3.144586 0.000000 5 H 2.068220 1.094114 3.144701 1.780963 0.000000 6 H 2.068245 1.094121 3.144732 1.780961 1.780961 6 6 H 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry C2H3N Framework group C1[X(C2H3N)] Deg. of freedom 12 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 7 0 -0.085664 -0.129153 -0.269706 2 6 0 0.305719 0.460911 0.961853 3 6 0 -0.410145 -0.618346 -1.290207 4 1 0 -0.084339 -0.126401 1.798524 5 1 0 -0.086640 1.480006 1.029578 6 1 0 1.397183 0.495074 1.029965 --------------------------------------------------------------------- Rotational constants (GHZ): 158.0967795 10.0101425 10.0101414 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom N1 Shell 1 S 6 bf 1 - 1 -0.161880666135 -0.244063104394 -0.509670651757 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 N1 Shell 2 SP 3 bf 2 - 5 -0.161880666135 -0.244063104394 -0.509670651757 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 N1 Shell 3 SP 1 bf 6 - 9 -0.161880666135 -0.244063104394 -0.509670651757 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N1 Shell 4 D 1 bf 10 - 15 -0.161880666135 -0.244063104394 -0.509670651757 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.577724650322 0.870996393732 1.817639480689 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 0.577724650322 0.870996393732 1.817639480689 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 0.577724650322 0.870996393732 1.817639480689 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.577724650322 0.870996393732 1.817639480689 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -0.775062193993 -1.168505405362 -2.438138553660 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -0.775062193993 -1.168505405362 -2.438138553660 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -0.775062193993 -1.168505405362 -2.438138553660 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -0.775062193993 -1.168505405362 -2.438138553660 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -0.159377750502 -0.238864019493 3.398717443504 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -0.159377750502 -0.238864019493 3.398717443504 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -0.163724938747 2.796806487547 1.945620318663 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -0.163724938747 2.796806487547 1.945620318663 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 2.640292614216 0.935553332483 1.946351237956 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 2.640292614216 0.935553332483 1.946351237956 0.1612777588D+00 0.1000000000D+01 There are 51 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. 51 basis functions, 96 primitive gaussians, 51 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 59.8558248361 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 51 RedAO= T NBF= 51 NBsUse= 51 1.00D-06 NBFU= 51 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) 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) 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= 1453149. 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) = -132.716572047 A.U. after 12 cycles Convg = 0.5862D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 51 NBasis= 51 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 51 NOA= 11 NOB= 11 NVA= 40 NVB= 40 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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= 1310596. There are 21 degrees of freedom in the 1st order CPHF. 18 vectors were produced by pass 0. AX will form 18 AO Fock derivatives at one time. 18 vectors were produced by pass 1. 18 vectors were produced by pass 2. 18 vectors were produced by pass 3. 18 vectors were produced by pass 4. 9 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.77D-15 Conv= 1.00D-12. Inverted reduced A of dimension 102 with in-core refinement. Isotropic polarizability for W= 0.000000 24.28 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.36820 -10.25889 -10.21155 -0.94792 -0.77017 Alpha occ. eigenvalues -- -0.55562 -0.47594 -0.47594 -0.33283 -0.33283 Alpha occ. eigenvalues -- -0.29552 Alpha virt. eigenvalues -- 0.03530 0.03531 0.09109 0.15801 0.15801 Alpha virt. eigenvalues -- 0.15862 0.35794 0.40886 0.50679 0.50680 Alpha virt. eigenvalues -- 0.61940 0.61941 0.64136 0.79540 0.79541 Alpha virt. eigenvalues -- 0.84081 0.87018 0.87019 0.88882 1.05795 Alpha virt. eigenvalues -- 1.35269 1.39952 1.39953 1.52113 1.52113 Alpha virt. eigenvalues -- 1.56109 1.88929 1.88937 1.95364 1.95376 Alpha virt. eigenvalues -- 2.07550 2.19963 2.19967 2.47818 2.75073 Alpha virt. eigenvalues -- 2.75074 3.25182 3.88442 4.08291 4.45307 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -14.36820 -10.25889 -10.21155 -0.94792 -0.77017 1 1 N 1S 0.99255 -0.00025 -0.00075 -0.19582 0.02815 2 2S 0.03488 -0.00035 -0.00053 0.40084 -0.05066 3 2PX 0.00007 -0.00001 0.00011 -0.01524 0.08758 4 2PY 0.00010 -0.00002 0.00016 -0.02298 0.13203 5 2PZ 0.00021 -0.00003 0.00034 -0.04789 0.27550 6 3S 0.00573 0.00459 -0.00025 0.37397 -0.04690 7 3PX -0.00026 -0.00008 0.00244 0.01283 0.00902 8 3PY -0.00039 -0.00012 0.00368 0.01934 0.01360 9 3PZ -0.00081 -0.00024 0.00767 0.04039 0.02838 10 4XX -0.00857 -0.00035 -0.00044 -0.01266 0.00296 11 4YY -0.00855 -0.00044 -0.00057 -0.00992 0.00382 12 4ZZ -0.00842 -0.00099 -0.00137 0.00647 0.00896 13 4XY 0.00003 -0.00013 -0.00018 0.00374 0.00117 14 4XZ 0.00006 -0.00026 -0.00038 0.00781 0.00245 15 4YZ 0.00009 -0.00039 -0.00057 0.01178 0.00369 16 2 C 1S 0.00002 0.99288 0.00019 -0.07921 -0.16723 17 2S 0.00021 0.04943 0.00013 0.15598 0.33373 18 2PX -0.00009 -0.00024 0.00013 -0.02358 -0.01077 19 2PY -0.00013 -0.00037 0.00019 -0.03554 -0.01623 20 2PZ -0.00027 -0.00077 0.00040 -0.07418 -0.03388 21 3S -0.00019 -0.01461 -0.00649 0.04138 0.33331 22 3PX 0.00009 0.00003 0.00065 0.00664 -0.00341 23 3PY 0.00013 0.00005 0.00097 0.01001 -0.00514 24 3PZ 0.00028 0.00011 0.00203 0.02089 -0.01074 25 4XX 0.00000 -0.00917 -0.00002 -0.00315 -0.00151 26 4YY 0.00001 -0.00914 0.00000 -0.00150 -0.00139 27 4ZZ 0.00005 -0.00893 0.00010 0.00835 -0.00068 28 4XY 0.00001 0.00005 0.00002 0.00225 0.00016 29 4XZ 0.00002 0.00010 0.00005 0.00470 0.00034 30 4YZ 0.00003 0.00015 0.00008 0.00708 0.00051 31 3 C 1S 0.00016 -0.00015 0.99284 -0.10402 0.09980 32 2S 0.00035 0.00019 0.04859 0.20660 -0.20821 33 2PX 0.00008 0.00005 0.00117 0.04888 -0.04335 34 2PY 0.00012 0.00008 0.00176 0.07369 -0.06536 35 2PZ 0.00025 0.00016 0.00368 0.15373 -0.13633 36 3S -0.00206 -0.00142 0.00072 0.08346 -0.13713 37 3PX -0.00026 -0.00018 0.00051 0.00004 -0.00629 38 3PY -0.00039 -0.00028 0.00077 0.00007 -0.00948 39 3PZ -0.00082 -0.00057 0.00160 0.00013 -0.01978 40 4XX 0.00006 -0.00010 -0.00987 -0.01160 0.01227 41 4YY 0.00005 -0.00007 -0.00965 -0.00845 0.00975 42 4ZZ 0.00001 0.00014 -0.00836 0.01044 -0.00530 43 4XY -0.00001 0.00005 0.00030 0.00432 -0.00344 44 4XZ -0.00002 0.00010 0.00062 0.00900 -0.00717 45 4YZ -0.00003 0.00015 0.00093 0.01357 -0.01082 46 4 H 1S -0.00001 -0.00009 0.00023 0.03423 0.10185 47 2S -0.00010 0.00269 0.00041 0.00178 0.01594 48 5 H 1S -0.00001 -0.00009 0.00023 0.03423 0.10185 49 2S -0.00010 0.00269 0.00041 0.00179 0.01594 50 6 H 1S -0.00001 -0.00009 0.00023 0.03423 0.10185 51 2S -0.00010 0.00269 0.00041 0.00179 0.01594 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.55562 -0.47594 -0.47594 -0.33283 -0.33283 1 1 N 1S 0.06783 0.00000 0.00000 -0.00001 -0.00002 2 2S -0.15852 0.00000 0.00001 0.00002 0.00004 3 2PX -0.09526 -0.09961 0.21062 -0.24620 0.37324 4 2PY -0.14362 0.20992 0.06734 0.38065 0.18470 5 2PZ -0.29967 -0.06896 -0.09924 -0.10417 -0.20719 6 3S -0.23319 0.00000 0.00002 0.00004 0.00008 7 3PX -0.01793 -0.05381 0.11378 -0.17162 0.26019 8 3PY -0.02703 0.11340 0.03638 0.26535 0.12877 9 3PZ -0.05641 -0.03725 -0.05361 -0.07261 -0.14441 10 4XX 0.00255 -0.00214 0.00454 0.00514 -0.00780 11 4YY 0.00292 0.00610 0.00117 -0.01147 -0.00478 12 4ZZ 0.00508 -0.00396 -0.00570 0.00633 0.01258 13 4XY 0.00050 -0.00023 0.00338 0.00060 -0.00759 14 4XZ 0.00103 -0.00335 0.00569 0.00913 -0.01063 15 4YZ 0.00156 0.00564 0.00115 -0.01132 -0.00342 16 2 C 1S -0.06395 0.00000 0.00000 0.00000 0.00000 17 2S 0.12419 0.00000 0.00000 0.00000 -0.00001 18 2PX 0.10435 -0.17544 0.37102 0.10264 -0.15561 19 2PY 0.15732 0.36980 0.11865 -0.15869 -0.07700 20 2PZ 0.32839 -0.12141 -0.17473 0.04343 0.08638 21 3S 0.13038 0.00000 0.00000 -0.00001 -0.00002 22 3PX 0.03970 -0.07768 0.16429 0.04783 -0.07252 23 3PY 0.05985 0.16374 0.05254 -0.07396 -0.03589 24 3PZ 0.12494 -0.05376 -0.07737 0.02025 0.04027 25 4XX 0.01265 -0.00686 0.01466 0.01180 -0.01795 26 4YY 0.00776 0.01033 -0.00966 -0.02180 -0.00195 27 4ZZ -0.02152 -0.00346 -0.00499 0.01001 0.01991 28 4XY -0.00668 -0.01354 -0.00757 0.00761 -0.00502 29 4XZ -0.01395 0.00770 0.00102 0.00814 -0.01545 30 4YZ -0.02103 0.00135 0.00864 -0.01529 -0.00942 31 3 C 1S -0.07985 0.00000 0.00000 0.00002 0.00003 32 2S 0.17069 0.00000 0.00000 -0.00003 -0.00006 33 2PX 0.02278 -0.03924 0.08297 -0.17087 0.25905 34 2PY 0.03434 0.08269 0.02653 0.26419 0.12820 35 2PZ 0.07162 -0.02716 -0.03910 -0.07229 -0.14378 36 3S 0.18613 0.00001 0.00000 -0.00004 -0.00008 37 3PX 0.00903 -0.01215 0.02570 -0.07734 0.11726 38 3PY 0.01361 0.02561 0.00822 0.11959 0.05803 39 3PZ 0.02839 -0.00841 -0.01211 -0.03272 -0.06507 40 4XX -0.00798 -0.00292 0.00618 -0.00847 0.01284 41 4YY -0.00740 0.00929 0.00299 0.01976 0.00962 42 4ZZ -0.00389 -0.00637 -0.00917 -0.01129 -0.02245 43 4XY 0.00080 0.00102 0.00653 0.00022 0.01490 44 4XZ 0.00167 -0.00649 0.00955 -0.01750 0.01923 45 4YZ 0.00252 0.00943 0.00105 0.02070 0.00533 46 4 H 1S 0.12627 -0.13293 -0.19149 0.07006 0.13948 47 2S 0.06880 -0.09328 -0.13436 0.07226 0.14387 48 5 H 1S 0.12625 0.23231 -0.01938 -0.15582 -0.00906 49 2S 0.06879 0.16301 -0.01359 -0.16072 -0.00934 50 6 H 1S 0.12626 -0.09937 0.21088 0.08576 -0.13041 51 2S 0.06879 -0.06972 0.14796 0.08847 -0.13451 11 12 13 14 15 (A)--O (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- -0.29552 0.03530 0.03531 0.09109 0.15801 1 1 N 1S 0.05408 -0.00003 0.00000 0.00780 -0.00026 2 2S -0.11986 0.00004 -0.00001 0.01893 0.00041 3 2PX 0.05019 0.20403 0.28572 -0.00960 0.17216 4 2PY 0.07567 0.24278 -0.22680 -0.01446 -0.11066 5 2PZ 0.15773 -0.18116 0.01786 -0.03029 -0.00103 6 3S -0.21772 0.00022 -0.00001 -0.00986 0.00379 7 3PX -0.00199 0.23626 0.33081 -0.08525 0.37911 8 3PY -0.00301 0.28113 -0.26260 -0.12851 -0.24310 9 3PZ -0.00640 -0.20965 0.02067 -0.26825 -0.00139 10 4XX 0.00306 0.00813 0.01140 0.00160 0.00547 11 4YY 0.00468 0.01802 -0.01398 0.00513 -0.00557 12 4ZZ 0.01438 -0.02616 0.00258 0.02622 -0.00006 13 4XY 0.00221 0.01737 0.00424 0.00482 0.00249 14 4XZ 0.00462 0.01189 0.02628 0.01006 -0.00788 15 4YZ 0.00697 0.01210 -0.01940 0.01516 0.00524 16 2 C 1S -0.01288 0.00004 -0.00001 -0.15056 0.00017 17 2S 0.02799 -0.00008 0.00001 0.22337 -0.00022 18 2PX -0.02819 0.04713 0.06595 0.03532 -0.37063 19 2PY -0.04251 0.05608 -0.05235 0.05325 0.23943 20 2PZ -0.08867 -0.04174 0.00412 0.11105 0.00394 21 3S 0.12471 -0.00051 0.00006 2.46266 -0.00292 22 3PX -0.02714 0.18236 0.25530 0.11528 -1.12591 23 3PY -0.04091 0.21699 -0.20264 0.17381 0.72802 24 3PZ -0.08537 -0.16180 0.01596 0.36238 0.01294 25 4XX -0.00281 -0.01398 -0.01952 -0.01092 0.00785 26 4YY -0.00246 -0.01386 0.02227 -0.01058 -0.00794 27 4ZZ -0.00034 0.02784 -0.00274 -0.00855 0.00010 28 4XY 0.00048 -0.00638 -0.00955 0.00046 0.00356 29 4XZ 0.00100 -0.01400 -0.01933 0.00096 -0.01276 30 4YZ 0.00151 -0.01670 0.01537 0.00145 0.00860 31 3 C 1S -0.15797 0.00001 0.00000 -0.01123 0.00009 32 2S 0.28180 -0.00004 0.00000 0.06514 -0.00017 33 2PX -0.11757 -0.26950 -0.37741 0.01281 -0.13055 34 2PY -0.17725 -0.32066 0.29958 0.01931 0.08395 35 2PZ -0.36988 0.23934 -0.02360 0.04045 0.00083 36 3S 0.61146 0.00012 -0.00002 -0.31709 0.00048 37 3PX -0.05338 -0.33369 -0.46736 -0.04971 -0.26776 38 3PY -0.08048 -0.39704 0.37097 -0.07496 0.17257 39 3PZ -0.16793 0.29647 -0.02924 -0.15618 0.00227 40 4XX -0.00260 0.00179 0.00251 0.00466 0.00476 41 4YY -0.00734 0.00371 -0.00305 0.00375 -0.00464 42 4ZZ -0.03569 -0.00550 0.00054 -0.00168 -0.00009 43 4XY -0.00647 0.00347 0.00097 -0.00124 0.00233 44 4XZ -0.01351 0.00252 0.00539 -0.00259 0.00562 45 4YZ -0.02037 0.00261 -0.00400 -0.00390 -0.00363 46 4 H 1S -0.01418 0.11312 -0.01111 -0.03649 -0.00119 47 2S -0.01964 0.54727 -0.05374 -1.14401 -0.02614 48 5 H 1S -0.01422 -0.04693 0.10352 -0.03654 -0.06140 49 2S -0.01969 -0.22685 0.50059 -1.14439 -1.45708 50 6 H 1S -0.01422 -0.06618 -0.09241 -0.03654 0.06231 51 2S -0.01969 -0.31990 -0.44693 -1.14439 1.48290 16 17 18 19 20 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.15801 0.15862 0.35794 0.40886 0.50679 1 1 N 1S 0.00193 -0.12229 0.06246 -0.07175 0.00000 2 2S -0.00313 0.19809 -0.16213 0.05096 0.00000 3 2PX -0.09670 0.07427 0.05003 0.00594 -0.23996 4 2PY -0.15131 0.11266 0.07542 0.00894 0.13946 5 2PZ 0.09824 0.24132 0.15742 0.01880 0.00944 6 3S -0.02852 1.81675 -2.76960 0.51476 0.00000 7 3PX -0.21486 0.29725 0.53308 -0.48040 -0.14570 8 3PY -0.33613 0.44965 0.80368 -0.72427 0.08469 9 3PZ 0.20957 0.95199 1.67664 -1.51116 0.00572 10 4XX -0.00284 -0.01680 0.01710 0.00443 0.00553 11 4YY 0.00470 -0.01920 0.00565 -0.01452 -0.00387 12 4ZZ -0.00075 -0.03444 -0.06292 -0.12802 -0.00167 13 4XY 0.01060 -0.00330 -0.01567 -0.02591 0.00433 14 4XZ -0.00121 -0.00723 -0.03268 -0.05408 0.03228 15 4YZ -0.00156 -0.01093 -0.04927 -0.08153 -0.02039 16 2 C 1S -0.00130 0.08330 -0.01238 0.00961 0.00000 17 2S 0.00167 -0.10598 -0.06210 -0.36957 -0.00001 18 2PX 0.20432 0.10348 0.06934 0.20816 -0.50110 19 2PY 0.31998 0.15454 0.10454 0.31381 0.29126 20 2PZ -0.22487 0.30955 0.21803 0.65486 0.01972 21 3S 0.02203 -1.41983 -0.41830 1.60099 -0.00001 22 3PX 0.61848 0.46774 0.09090 -0.45990 1.14631 23 3PY 0.96876 0.70068 0.13707 -0.69332 -0.66628 24 3PZ -0.69068 1.42297 0.28655 -1.44723 -0.04508 25 4XX -0.00422 -0.01360 -0.00921 -0.01000 -0.06508 26 4YY 0.00742 -0.00751 -0.00827 -0.00664 0.06275 27 4ZZ -0.00329 0.02749 -0.00264 0.01349 0.00234 28 4XY 0.01634 0.00829 0.00128 0.00460 -0.02680 29 4XZ -0.00197 0.01676 0.00269 0.00960 0.01360 30 4YZ -0.00253 0.02522 0.00405 0.01448 -0.01276 31 3 C 1S -0.00070 0.04393 -0.03584 0.04214 0.00000 32 2S 0.00134 -0.08372 -0.22616 -0.40368 -0.00001 33 2PX 0.07323 -0.04907 -0.01642 -0.08390 -0.47815 34 2PY 0.11461 -0.07450 -0.02475 -0.12651 0.27792 35 2PZ -0.07487 -0.16010 -0.05169 -0.26407 0.01880 36 3S -0.00376 0.23631 3.44716 -1.43549 0.00000 37 3PX 0.14887 -0.01236 0.72650 -0.26165 0.60346 38 3PY 0.23306 -0.01970 1.09527 -0.39446 -0.35075 39 3PZ -0.15806 -0.05088 2.28479 -0.82283 -0.02373 40 4XX -0.00273 0.00564 -0.01172 -0.03393 -0.01803 41 4YY -0.00438 0.00569 -0.01067 -0.02812 0.01588 42 4ZZ 0.00683 0.00620 -0.00438 0.00667 0.00215 43 4XY -0.00202 0.00004 0.00143 0.00794 -0.00953 44 4XZ -0.00278 0.00010 0.00299 0.01658 -0.03046 45 4YZ -0.00436 0.00018 0.00451 0.02499 0.01845 46 4 H 1S 0.07215 -0.04575 -0.02646 0.06832 0.02454 47 2S 1.69804 -0.02095 -0.11318 -0.07914 0.02344 48 5 H 1S -0.03592 -0.04729 -0.02639 0.06837 0.29688 49 2S -0.87033 -0.05827 -0.11310 -0.07934 0.28361 50 6 H 1S -0.03402 -0.04751 -0.02639 0.06839 -0.32141 51 2S -0.82512 -0.06373 -0.11309 -0.07931 -0.30704 21 22 23 24 25 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.50680 0.61940 0.61941 0.64136 0.79540 1 1 N 1S 0.00000 0.00000 0.00000 0.01339 0.00000 2 2S -0.00005 0.00011 0.00002 -0.25213 0.00004 3 2PX -0.11698 -0.01812 -0.04971 -0.03584 0.51952 4 2PY -0.21060 -0.04433 0.02319 -0.05402 -0.37174 5 2PZ 0.13815 0.02714 0.00472 -0.11253 0.01306 6 3S -0.00013 -0.00015 -0.00002 0.03862 -0.00013 7 3PX -0.07101 -0.03840 -0.10487 0.26992 -0.93348 8 3PY -0.12787 -0.09385 0.04886 0.40693 0.66796 9 3PZ 0.08390 0.05661 0.00979 0.84902 -0.02343 10 4XX 0.00264 -0.01611 -0.04405 -0.04295 -0.03820 11 4YY 0.02176 -0.04193 0.03398 -0.04021 0.04029 12 4ZZ -0.02445 0.05810 0.01009 -0.02367 -0.00206 13 4XY 0.02501 -0.01288 -0.02233 0.00376 -0.01872 14 4XZ 0.00477 -0.01609 -0.05034 0.00784 -0.03530 15 4YZ 0.01192 -0.04163 0.02431 0.01182 0.02538 16 2 C 1S 0.00000 0.00001 0.00000 -0.02124 0.00001 17 2S -0.00003 -0.00008 -0.00001 0.08764 0.00000 18 2PX -0.24428 -0.15879 -0.43498 -0.01607 -0.58774 19 2PY -0.43980 -0.38840 0.20285 -0.02421 0.42053 20 2PZ 0.28846 0.23664 0.04106 -0.05008 -0.01471 21 3S -0.00002 0.00042 0.00007 -0.58436 0.00000 22 3PX 0.55883 0.41088 1.12562 0.14093 1.32778 23 3PY 1.00613 1.00505 -0.52494 0.21243 -0.95009 24 3PZ -0.65983 -0.61236 -0.10624 0.44235 0.03321 25 4XX -0.03201 -0.02345 -0.06343 0.00155 0.08989 26 4YY -0.00191 0.00435 0.06010 -0.00347 -0.09400 27 4ZZ 0.03392 0.01911 0.00334 -0.03369 0.00413 28 4XY 0.05515 0.07044 -0.01661 -0.00686 0.04509 29 4XZ -0.02595 -0.02586 0.02924 -0.01441 0.05459 30 4YZ -0.03676 -0.02656 -0.02703 -0.02172 -0.04043 31 3 C 1S -0.00001 -0.00003 -0.00001 0.04291 0.00000 32 2S 0.00005 0.00048 0.00010 -1.11250 -0.00001 33 2PX -0.23309 0.27954 0.76603 0.17649 -0.13772 34 2PY -0.41967 0.68384 -0.35727 0.26604 0.09858 35 2PZ 0.27526 -0.41700 -0.07238 0.55427 -0.00343 36 3S 0.00006 -0.00086 -0.00019 2.12589 0.00004 37 3PX 0.29422 -0.29717 -0.81424 -0.03506 0.42975 38 3PY 0.52971 -0.72691 0.37974 -0.05281 -0.30753 39 3PZ -0.34730 0.44313 0.07691 -0.10940 0.01078 40 4XX -0.00879 0.00118 0.00314 -0.08852 0.01136 41 4YY -0.02264 0.00615 -0.00186 -0.09044 -0.01252 42 4ZZ 0.03145 -0.00721 -0.00125 -0.10191 0.00115 43 4XY -0.01513 0.00520 0.00233 -0.00262 0.00484 44 4XZ -0.00982 0.00101 0.00849 -0.00547 0.03058 45 4YZ -0.01920 0.00457 -0.00472 -0.00824 -0.02114 46 4 H 1S 0.35699 0.25316 0.04404 -0.06059 0.02210 47 2S 0.34104 0.40860 0.07106 -0.01166 -0.05911 48 5 H 1S -0.19972 -0.16474 0.19725 -0.06080 -0.48350 49 2S -0.19080 -0.26588 0.31834 -0.01188 1.29514 50 6 H 1S -0.15722 -0.08846 -0.24128 -0.06082 0.46152 51 2S -0.15019 -0.14277 -0.38940 -0.01188 -1.23604 26 27 28 29 30 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.79541 0.84081 0.87018 0.87019 0.88882 1 1 N 1S -0.00001 -0.03378 0.00001 0.00000 -0.03045 2 2S 0.00000 -0.50883 0.00020 0.00005 -0.05792 3 2PX 0.32761 -0.20190 -0.14312 -0.66747 -0.07333 4 2PY 0.44676 -0.30446 -0.60830 0.21703 -0.11056 5 2PZ -0.31824 -0.63452 0.33740 0.10829 -0.23097 6 3S 0.00010 1.54050 -0.00061 -0.00018 0.27726 7 3PX -0.58872 0.22298 0.25904 1.20800 0.02352 8 3PY -0.80283 0.33633 1.10094 -0.39281 0.03548 9 3PZ 0.57169 0.70059 -0.61061 -0.19602 0.07464 10 4XX -0.02417 -0.07530 -0.00615 -0.02885 0.00693 11 4YY -0.02678 -0.08999 -0.04644 0.01197 -0.00524 12 4ZZ 0.05097 -0.17774 0.05271 0.01691 -0.07810 13 4XY -0.00868 -0.02009 -0.02991 -0.02271 -0.01664 14 4XZ -0.02374 -0.04189 -0.00100 -0.06066 -0.03473 15 4YZ -0.03255 -0.06314 -0.03962 0.02731 -0.05236 16 2 C 1S 0.00000 -0.09549 0.00006 0.00002 0.02887 17 2S 0.00000 -0.05204 -0.00018 -0.00009 -0.98419 18 2PX -0.37074 -0.04121 -0.07838 -0.36537 -0.17529 19 2PY -0.50550 -0.06202 -0.33313 0.11879 -0.26433 20 2PZ 0.35994 -0.12909 0.18435 0.05912 -0.55195 21 3S 0.00002 0.10818 0.00062 0.00030 2.19269 22 3PX 0.83752 0.23229 0.00232 0.01154 0.25119 23 3PY 1.14197 0.34996 0.01048 -0.00390 0.37875 24 3PZ -0.81325 0.73040 -0.00600 -0.00188 0.79048 25 4XX 0.05696 -0.00797 0.03744 0.17178 0.00474 26 4YY 0.04434 -0.01795 0.04957 -0.14381 -0.01256 27 4ZZ -0.10130 -0.07758 -0.08698 -0.02796 -0.11651 28 4XY -0.00530 -0.01363 -0.13359 0.03479 -0.02367 29 4XZ 0.05050 -0.02832 0.06669 -0.00317 -0.04953 30 4YZ 0.07104 -0.04271 0.08481 0.04363 -0.07468 31 3 C 1S 0.00000 0.04953 -0.00002 -0.00001 0.02604 32 2S -0.00019 -0.00055 -0.00001 -0.00001 -0.36421 33 2PX -0.08687 -0.13012 0.01490 0.06927 -0.09379 34 2PY -0.11847 -0.19616 0.06318 -0.02250 -0.14141 35 2PZ 0.08438 -0.40928 -0.03485 -0.01119 -0.29501 36 3S 0.00002 -0.18912 -0.00001 -0.00004 0.31644 37 3PX 0.27101 0.01937 -0.12150 -0.56633 0.07644 38 3PY 0.36958 0.02914 -0.51620 0.18410 0.11523 39 3PZ -0.26334 0.06133 0.28603 0.09178 0.24020 40 4XX 0.00713 -0.03243 -0.00129 -0.00599 -0.02881 41 4YY 0.02114 -0.01252 -0.00633 0.00354 -0.01996 42 4ZZ -0.02831 0.10661 0.00760 0.00244 0.03298 43 4XY 0.02070 0.02722 -0.00167 -0.00325 0.01210 44 4XZ 0.01082 0.05679 -0.00111 -0.00728 0.02524 45 4YZ 0.01358 0.08561 -0.00605 0.00265 0.03805 46 4 H 1S -0.54561 -0.43791 -0.60137 -0.19321 0.50311 47 2S 1.46143 -0.07014 0.77932 0.25033 -0.98425 48 5 H 1S 0.25371 -0.43745 0.46870 -0.42433 0.50276 49 2S -0.67950 -0.07078 -0.60703 0.54987 -0.98385 50 6 H 1S 0.29200 -0.43737 0.13375 0.61792 0.50272 51 2S -0.78202 -0.07099 -0.17298 -0.80050 -0.98378 31 32 33 34 35 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.05795 1.35269 1.39952 1.39953 1.52113 1 1 N 1S 0.01438 -0.06584 0.00016 0.00004 -0.00003 2 2S -0.64379 -1.39576 0.00339 0.00078 -0.00068 3 2PX 0.10883 0.10850 -0.02967 -0.09194 -0.00363 4 2PY 0.16405 0.16358 -0.08271 0.03909 -0.00334 5 2PZ 0.34219 0.34167 0.04863 0.01037 0.00250 6 3S 1.35547 6.41195 -0.01428 -0.00337 0.00195 7 3PX -0.45221 -1.13857 0.05477 0.16752 0.05736 8 3PY -0.68172 -1.71655 0.15168 -0.07075 0.05322 9 3PZ -1.42236 -3.58185 -0.08602 -0.01811 -0.04003 10 4XX -0.09603 -0.14009 -0.10515 -0.32613 -0.33496 11 4YY -0.08823 -0.13633 -0.29251 0.24111 0.27486 12 4ZZ -0.04174 -0.11188 0.39865 0.08524 0.05985 13 4XY 0.01067 0.00509 -0.05590 -0.15980 0.54565 14 4XZ 0.02223 0.01073 -0.10570 -0.33583 -0.05229 15 4YZ 0.03351 0.01621 -0.29818 0.14395 -0.24625 16 2 C 1S -0.06445 0.04119 -0.00016 -0.00004 0.00007 17 2S -1.66327 1.03280 -0.00263 -0.00063 0.00050 18 2PX 0.00985 -0.09378 0.05610 0.17415 -0.00378 19 2PY 0.01486 -0.14141 0.15653 -0.07409 -0.00342 20 2PZ 0.03104 -0.29598 -0.09253 -0.01975 0.00323 21 3S 4.68928 -0.71150 0.00669 0.00143 -0.00414 22 3PX -0.04892 -0.05078 -0.04669 -0.14402 -0.15873 23 3PY -0.07377 -0.07655 -0.12987 0.06118 -0.14567 24 3PZ -0.15395 -0.15960 0.07554 0.01618 0.12170 25 4XX -0.09647 0.03389 -0.00677 -0.01736 -0.06460 26 4YY -0.09036 0.03094 0.30453 0.08091 -0.02137 27 4ZZ -0.05356 0.00819 -0.29792 -0.06359 0.08600 28 4XY 0.00836 -0.00404 0.43688 0.08600 0.00304 29 4XZ 0.01751 -0.01011 -0.03850 0.48816 -0.05142 30 4YZ 0.02641 -0.01531 0.16258 -0.29470 -0.05688 31 3 C 1S -0.05018 -0.03822 0.00003 0.00001 0.00003 32 2S 0.50506 -0.25341 -0.00028 -0.00002 0.00068 33 2PX 0.12242 -0.10114 -0.07061 -0.21979 0.02909 34 2PY 0.18456 -0.15245 -0.19729 0.09363 0.02683 35 2PZ 0.38502 -0.31711 0.11743 0.02513 -0.02173 36 3S -2.23433 -5.39978 0.00847 0.00214 0.00113 37 3PX -0.35782 -0.75198 -0.00146 -0.00811 -0.02432 38 3PY -0.53947 -1.13370 -0.00569 0.00405 -0.02229 39 3PZ -1.12544 -2.36479 0.00840 0.00193 0.01884 40 4XX 0.06258 0.09201 0.02961 0.09351 -0.34899 41 4YY 0.04173 0.05857 0.19952 -0.04456 0.16342 42 4ZZ -0.08296 -0.14358 -0.22921 -0.04896 0.18559 43 4XY -0.02851 -0.04571 0.17510 0.08001 0.39967 44 4XZ -0.05946 -0.09586 0.01844 0.27901 -0.12260 45 4YZ -0.08964 -0.14454 0.14993 -0.15044 -0.27197 46 4 H 1S -0.22241 0.08751 0.14212 0.03043 -0.10614 47 2S -0.85480 0.28022 -0.18234 -0.03907 -0.12554 48 5 H 1S -0.22233 0.08697 -0.09832 0.10816 0.03384 49 2S -0.85487 0.28071 0.12349 -0.13792 0.03994 50 6 H 1S -0.22234 0.08695 -0.04541 -0.13895 0.07318 51 2S -0.85486 0.28072 0.05619 0.17635 0.08646 36 37 38 39 40 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.52113 1.56109 1.88929 1.88937 1.95364 1 1 N 1S 0.00000 0.03360 -0.00001 0.00000 0.00000 2 2S 0.00011 0.96988 -0.00029 -0.00002 0.00001 3 2PX -0.00401 0.10541 -0.00970 -0.01616 0.05829 4 2PY 0.00388 0.15892 -0.01401 0.01108 -0.03869 5 2PZ -0.00055 0.33160 0.00971 -0.00017 0.00002 6 3S -0.00032 -2.41979 0.00084 0.00007 -0.00004 7 3PX 0.06269 -1.57944 -0.27456 -0.45902 0.34673 8 3PY -0.06098 -2.38120 -0.39629 0.31468 -0.23017 9 3PZ 0.00873 -4.96881 0.27772 -0.00474 0.00002 10 4XX -0.36897 0.13548 0.11309 0.18654 0.39997 11 4YY 0.38163 0.13101 -0.18443 -0.18519 -0.39989 12 4ZZ -0.01262 0.10146 0.07125 -0.00135 -0.00007 13 4XY -0.33062 -0.00617 -0.39732 0.09839 0.19451 14 4XZ 0.38971 -0.01372 0.03055 -0.31342 -0.15061 15 4YZ -0.19885 -0.02069 0.05753 0.20676 0.10011 16 2 C 1S -0.00001 -0.10532 0.00002 0.00000 0.00000 17 2S -0.00008 -0.64417 0.00004 0.00002 -0.00001 18 2PX -0.00430 -0.17103 -0.00208 -0.00351 0.03500 19 2PY 0.00413 -0.25786 -0.00301 0.00241 -0.02323 20 2PZ -0.00067 -0.53789 0.00225 -0.00003 0.00000 21 3S 0.00066 6.62125 -0.00081 -0.00018 0.00008 22 3PX -0.17695 -0.57215 0.32975 0.55094 -0.20176 23 3PY 0.17107 -0.86257 0.47596 -0.37756 0.13389 24 3PZ -0.02597 -1.80082 -0.33260 0.00589 -0.00006 25 4XX -0.07157 -0.06876 0.11766 0.19364 0.15417 26 4YY 0.08994 -0.04632 -0.28442 -0.19057 -0.15434 27 4ZZ -0.01838 0.09099 0.16674 -0.00307 0.00017 28 4XY -0.04220 0.03069 -0.54013 0.10426 0.07520 29 4XZ -0.03534 0.06491 0.00828 -0.46748 0.44654 30 4YZ 0.04285 0.09788 0.02972 0.30976 -0.29635 31 3 C 1S 0.00000 -0.04502 0.00000 0.00000 0.00000 32 2S -0.00010 -1.15898 0.00004 0.00003 -0.00001 33 2PX 0.03215 -0.16755 -0.03910 -0.06530 0.04389 34 2PY -0.03117 -0.25258 -0.05643 0.04476 -0.02914 35 2PZ 0.00466 -0.52718 0.03947 -0.00068 0.00000 36 3S -0.00016 -2.48617 -0.00005 0.00006 -0.00002 37 3PX -0.02715 -0.25401 0.13583 0.22704 -0.20560 38 3PY 0.02624 -0.38296 0.19606 -0.15560 0.13646 39 3PZ -0.00400 -0.79850 -0.13723 0.00242 -0.00005 40 4XX -0.38495 0.02018 -0.12087 -0.19811 -0.58231 41 4YY 0.42447 0.00982 0.34563 0.19403 0.58234 42 4ZZ -0.03953 -0.05271 -0.22477 0.00408 -0.00003 43 4XY -0.30876 -0.01422 0.62817 -0.10795 -0.28333 44 4XZ 0.22375 -0.03013 0.00499 0.56190 -0.12531 45 4YZ -0.07324 -0.04547 -0.01325 -0.37288 0.08297 46 4 H 1S 0.02267 -0.46119 0.25746 -0.00439 -0.00001 47 2S 0.02681 -0.43000 0.23253 -0.00397 -0.00001 48 5 H 1S -0.10357 -0.46100 -0.12477 0.22521 0.07377 49 2S -0.12247 -0.43023 -0.11274 0.20334 -0.09333 50 6 H 1S 0.08076 -0.46101 -0.13242 -0.22078 -0.07379 51 2S 0.09552 -0.43020 -0.11964 -0.19934 0.09333 41 42 43 44 45 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.95376 2.07550 2.19963 2.19967 2.47818 1 1 N 1S 0.00001 0.01196 0.00001 0.00000 -0.08010 2 2S 0.00030 0.43623 0.00003 0.00003 -0.46287 3 2PX 0.03356 0.04315 0.06182 -0.09068 0.24784 4 2PY 0.05055 0.06504 0.07739 0.06923 0.37365 5 2PZ -0.03481 0.13590 -0.05681 -0.00436 0.77955 6 3S -0.00086 -0.44051 -0.00030 -0.00008 0.75256 7 3PX 0.19962 0.44262 -0.04209 0.06160 -0.13260 8 3PY 0.30069 0.66730 -0.05274 -0.04704 -0.19992 9 3PZ -0.20758 1.39265 0.03851 0.00299 -0.41690 10 4XX 0.23226 0.22818 -0.19405 0.28279 -0.28552 11 4YY -0.04955 0.18626 -0.01923 -0.29906 -0.25256 12 4ZZ -0.18261 -0.06507 0.21326 0.01628 -0.05546 13 4XY -0.38635 -0.05738 0.16678 0.15752 0.04508 14 4XZ 0.15135 -0.11987 -0.13030 -0.00105 0.09398 15 4YZ 0.22772 -0.18072 -0.19463 -0.02068 0.14169 16 2 C 1S -0.00001 0.01386 -0.00001 0.00000 0.01926 17 2S -0.00002 0.18602 -0.00005 0.00000 -0.03286 18 2PX 0.02012 0.02672 0.08015 -0.11756 0.02403 19 2PY 0.03030 0.04028 0.10035 0.08976 0.03624 20 2PZ -0.02101 0.08400 -0.07359 -0.00565 0.07565 21 3S 0.00043 -1.36948 0.00029 0.00001 0.04047 22 3PX -0.11620 0.23158 0.25747 -0.37757 0.06863 23 3PY -0.17502 0.34911 0.32239 0.28830 0.10348 24 3PZ 0.12073 0.72847 -0.23647 -0.01815 0.21568 25 4XX 0.08844 0.40442 0.53088 -0.77347 0.21547 26 4YY 0.31021 0.26269 0.00432 0.81433 0.14243 27 4ZZ -0.39863 -0.58542 -0.53521 -0.04085 -0.29529 28 4XY 0.30371 -0.19372 -0.52248 -0.43594 -0.09990 29 4XZ 0.13231 -0.40397 0.34008 0.07535 -0.20835 30 4YZ 0.19924 -0.60905 0.51990 0.00662 -0.31413 31 3 C 1S 0.00001 0.04604 0.00001 0.00000 -0.09243 32 2S 0.00004 0.36282 -0.00004 0.00001 0.17439 33 2PX 0.02527 0.08087 -0.01661 0.02438 0.06045 34 2PY 0.03806 0.12193 -0.02080 -0.01860 0.09113 35 2PZ -0.02618 0.25434 0.01527 0.00118 0.19007 36 3S 0.00031 0.97028 0.00003 0.00003 0.00267 37 3PX -0.11831 0.09586 -0.02588 0.03801 0.05269 38 3PY -0.17821 0.14453 -0.03239 -0.02900 0.07944 39 3PZ 0.12321 0.30128 0.02378 0.00183 0.16568 40 4XX -0.33714 0.17189 0.00838 -0.01117 -0.53493 41 4YY -0.15279 0.12574 -0.18350 -0.00230 -0.38114 42 4ZZ 0.48997 -0.15090 0.17517 0.01347 0.53906 43 4XY 0.25296 -0.06311 -0.26002 -0.02549 0.21032 44 4XZ -0.27084 -0.13165 -0.05775 0.27936 0.43872 45 4YZ -0.40764 -0.19844 -0.04023 -0.19144 0.66142 46 4 H 1S 0.08509 -0.18897 0.73431 0.05605 -0.08911 47 2S -0.10787 0.12443 -0.07518 -0.00573 -0.03094 48 5 H 1S -0.04269 -0.18911 -0.31858 -0.66393 -0.08927 49 2S 0.05390 0.12443 0.03257 0.06800 -0.03097 50 6 H 1S -0.04267 -0.18915 -0.41566 0.60785 -0.08927 51 2S 0.05389 0.12442 0.04253 -0.06227 -0.03097 46 47 48 49 50 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.75073 2.75074 3.25182 3.88442 4.08291 1 1 N 1S 0.00000 -0.00001 -0.27438 -0.24470 0.18788 2 2S 0.00000 -0.00005 0.37740 0.74181 -0.05862 3 2PX -0.10092 0.07959 -0.12200 0.03013 -0.10575 4 2PY 0.08714 0.08488 -0.18394 0.04542 -0.15943 5 2PZ -0.00966 -0.06581 -0.38369 0.09471 -0.33255 6 3S -0.00001 -0.00021 4.95320 1.13844 -1.30692 7 3PX -0.17177 0.13563 -0.30098 -0.04733 -0.28440 8 3PY 0.14834 0.14471 -0.45376 -0.07136 -0.42877 9 3PZ -0.01640 -0.11158 -0.94630 -0.14877 -0.89474 10 4XX 0.38286 -0.30168 -1.14535 -0.68736 0.51969 11 4YY -0.50170 -0.50820 -0.93212 -0.75656 0.56258 12 4ZZ 0.11882 0.80978 0.34476 -1.17088 0.81918 13 4XY 0.13778 -0.48020 0.29161 -0.09463 0.05866 14 4XZ 0.75111 -0.41399 0.60845 -0.19744 0.12235 15 4YZ -0.59294 -0.37102 0.91732 -0.29767 0.18445 16 2 C 1S 0.00000 0.00001 0.05369 -0.28967 0.16868 17 2S -0.00002 -0.00014 -0.18187 1.87080 -1.17326 18 2PX -0.05747 0.04534 0.11748 -0.08926 0.00904 19 2PY 0.04962 0.04836 0.17712 -0.13457 0.01363 20 2PZ -0.00549 -0.03740 0.36971 -0.28089 0.02848 21 3S -0.00003 -0.00045 -0.76432 1.11500 0.37038 22 3PX 0.01331 -0.01044 0.13997 0.03615 -0.13496 23 3PY -0.01147 -0.01110 0.21101 0.05450 -0.20346 24 3PZ 0.00130 0.00891 0.44025 0.11364 -0.42480 25 4XX 0.27470 -0.21698 0.23918 -1.15037 0.69067 26 4YY -0.33840 -0.21741 0.16159 -1.10522 0.67603 27 4ZZ 0.06371 0.43446 -0.30346 -0.83447 0.58829 28 4XY 0.12843 -0.14214 -0.10610 0.06175 -0.02002 29 4XZ 0.31835 -0.23124 -0.22144 0.12891 -0.04177 30 4YZ -0.26860 -0.23866 -0.33386 0.19435 -0.06297 31 3 C 1S 0.00000 0.00000 -0.06632 -0.18172 -0.41762 32 2S 0.00004 0.00033 -0.57719 2.00750 2.38868 33 2PX 0.22383 -0.17633 -0.29024 0.12236 -0.16766 34 2PY -0.19321 -0.18799 -0.43757 0.18448 -0.25277 35 2PZ 0.02149 0.14649 -0.91270 0.38480 -0.52731 36 3S 0.00005 0.00058 -2.39393 -0.21385 0.47941 37 3PX 0.14992 -0.11809 -0.35724 -0.07901 -0.00389 38 3PY -0.12941 -0.12588 -0.53858 -0.11911 -0.00587 39 3PZ 0.01439 0.09819 -1.12354 -0.24853 -0.01215 40 4XX 0.32654 -0.25747 0.14458 -0.87315 -1.50242 41 4YY -0.42394 -0.40640 0.03065 -0.85187 -1.55273 42 4ZZ 0.09740 0.66382 -0.65087 -0.72468 -1.85382 43 4XY 0.12296 -0.37228 -0.15581 0.02910 -0.06881 44 4XZ 0.59993 -0.34073 -0.32498 0.06068 -0.14354 45 4YZ -0.47672 -0.31104 -0.48993 0.09148 -0.21640 46 4 H 1S -0.02473 -0.16902 -0.00573 0.12209 -0.11170 47 2S 0.01090 0.07453 0.01109 -0.30921 0.13025 48 5 H 1S 0.15868 0.06309 -0.00576 0.12210 -0.11173 49 2S -0.06998 -0.02781 0.01106 -0.30925 0.13021 50 6 H 1S -0.13397 0.10592 -0.00576 0.12209 -0.11173 51 2S 0.05908 -0.04670 0.01105 -0.30925 0.13022 51 (A)--V EIGENVALUES -- 4.45307 1 1 N 1S 0.30467 2 2S -0.51571 3 2PX -0.06103 4 2PY -0.09201 5 2PZ -0.19181 6 3S -2.29812 7 3PX -0.10177 8 3PY -0.15343 9 3PZ -0.32033 10 4XX 0.80799 11 4YY 0.95864 12 4ZZ 1.86093 13 4XY 0.20602 14 4XZ 0.42991 15 4YZ 0.64814 16 2 C 1S -0.35981 17 2S 1.91495 18 2PX 0.12631 19 2PY 0.19043 20 2PZ 0.39748 21 3S 2.66480 22 3PX -0.05801 23 3PY -0.08745 24 3PZ -0.18248 25 4XX -1.32026 26 4YY -1.39236 27 4ZZ -1.82460 28 4XY -0.09860 29 4XZ -0.20582 30 4YZ -0.31031 31 3 C 1S -0.08529 32 2S -0.60488 33 2PX -0.24883 34 2PY -0.37514 35 2PZ -0.78245 36 3S 0.63343 37 3PX 0.08795 38 3PY 0.13259 39 3PZ 0.27667 40 4XX -0.01376 41 4YY -0.07940 42 4ZZ -0.47198 43 4XY -0.08978 44 4XZ -0.18723 45 4YZ -0.28228 46 4 H 1S 0.00784 47 2S -0.43151 48 5 H 1S 0.00784 49 2S -0.43150 50 6 H 1S 0.00784 51 2S -0.43149 DENSITY MATRIX. 1 2 3 4 5 1 1 N 1S 2.06363 2 2S -0.12506 0.40791 3 2PX 0.00353 -0.00289 0.54741 4 2PY 0.00532 -0.00436 -0.00421 0.54385 5 2PZ 0.01111 -0.00912 -0.00880 -0.01326 0.52251 6 3S -0.19291 0.43108 0.00301 0.00453 0.00937 7 3PX -0.00769 0.01553 0.34178 -0.03516 -0.07336 8 3PY -0.01159 0.02342 -0.03516 0.31210 -0.11061 9 3PZ -0.02417 0.04884 -0.07336 -0.11061 0.13431 10 4XX -0.01121 -0.01259 -0.00529 0.00184 0.00383 11 4YY -0.01196 -0.01098 0.00224 -0.00645 0.00608 12 4ZZ -0.01649 -0.00136 0.00651 0.00981 0.00095 13 4XY -0.00103 0.00220 -0.00427 -0.00166 0.00307 14 4XZ -0.00216 0.00458 -0.00891 0.00307 0.00327 15 4YZ -0.00326 0.00691 0.00307 -0.00631 0.00493 16 2 C 1S 0.01109 -0.02389 -0.01600 -0.02413 -0.05035 17 2S -0.02203 0.04513 0.03284 0.04952 0.10334 18 2PX 0.01957 -0.04414 0.00066 -0.03903 -0.08146 19 2PY 0.02950 -0.06655 -0.03903 -0.03229 -0.12281 20 2PZ 0.06157 -0.13891 -0.08146 -0.12282 -0.22977 21 3S 0.03337 -0.07183 0.04479 0.06753 0.14089 22 3PX -0.00016 -0.00041 -0.00409 -0.01758 -0.03668 23 3PY -0.00025 -0.00062 -0.01758 -0.01894 -0.05530 24 3PZ -0.00052 -0.00129 -0.03668 -0.05531 -0.10787 25 4XX 0.00257 -0.00570 -0.01453 -0.00287 -0.00598 26 4YY 0.00132 -0.00293 0.00123 -0.01719 -0.00021 27 4ZZ -0.00617 0.01368 0.01221 0.01841 0.00275 28 4XY -0.00171 0.00379 -0.00670 -0.00083 0.00789 29 4XZ -0.00357 0.00791 -0.01398 0.00789 0.01186 30 4YZ -0.00538 0.01193 0.00789 -0.00731 0.01787 31 3 C 1S 0.01727 -0.03136 0.02024 0.03051 0.06364 32 2S -0.03837 0.06502 -0.04701 -0.07088 -0.14785 33 2PX -0.03106 0.06456 0.29505 -0.07771 -0.16211 34 2PY -0.04683 0.09733 -0.07771 0.22944 -0.24440 35 2PZ -0.09768 0.20301 -0.16213 -0.24443 -0.16330 36 3S 0.04690 -0.12494 -0.00068 -0.00103 -0.00217 37 3PX -0.00544 0.01059 0.13068 -0.02954 -0.06162 38 3PY -0.00820 0.01597 -0.02954 0.10574 -0.09290 39 3PZ -0.01710 0.03330 -0.06163 -0.09291 -0.04355 40 4XX 0.00400 -0.00738 0.02070 0.00357 0.00745 41 4YY 0.00217 -0.00364 -0.00051 0.02687 -0.00168 42 4ZZ -0.00875 0.01870 -0.01788 -0.02696 0.00150 43 4XY -0.00250 0.00511 0.01202 0.00466 -0.01249 44 4XZ -0.00521 0.01065 0.02508 -0.01249 -0.01540 45 4YZ -0.00785 0.01606 -0.01249 0.01454 -0.02322 46 4 H 1S 0.00791 -0.01950 0.00676 0.01016 -0.04337 47 2S 0.00720 -0.01729 0.02146 0.03229 -0.07396 48 5 H 1S 0.00791 -0.01951 0.00683 -0.04014 -0.01929 49 2S 0.00721 -0.01729 0.02162 -0.07782 -0.02126 50 6 H 1S 0.00791 -0.01950 -0.03964 -0.00930 -0.01930 51 2S 0.00720 -0.01729 -0.08010 -0.01030 -0.02127 6 7 8 9 10 6 3S 0.48778 7 3PX 0.01801 0.22714 8 3PY 0.02715 -0.02625 0.20497 9 3PZ 0.05659 -0.05478 -0.08259 0.07221 10 4XX -0.01237 -0.00494 0.00000 0.00001 0.00074 11 4YY -0.01128 0.00075 -0.00631 0.00150 0.00041 12 4ZZ -0.00473 0.00359 0.00541 -0.00338 -0.00002 13 4XY 0.00149 -0.00327 -0.00131 0.00204 0.00008 14 4XZ 0.00312 -0.00682 0.00204 0.00197 0.00018 15 4YZ 0.00470 0.00204 -0.00510 0.00297 -0.00030 16 2 C 1S 0.00099 -0.00286 -0.00431 -0.00899 -0.00009 17 2S 0.01571 0.00545 0.00821 0.01715 -0.00120 18 2PX -0.05302 -0.01733 -0.00507 -0.01060 0.00850 19 2PY -0.07994 -0.00508 -0.02161 -0.01597 0.00041 20 2PZ -0.16685 -0.01059 -0.01596 -0.04730 0.00085 21 3S -0.11556 0.00186 0.00282 0.00587 0.00238 22 3PX -0.00142 -0.00961 -0.00077 -0.00161 0.00329 23 3PY -0.00214 -0.00077 -0.01027 -0.00242 -0.00066 24 3PZ -0.00446 -0.00160 -0.00242 -0.01416 -0.00137 25 4XX -0.00698 -0.00987 0.00032 0.00068 0.00069 26 4YY -0.00363 0.00283 -0.01093 0.00296 -0.00026 27 4ZZ 0.01642 0.00714 0.01076 -0.00334 -0.00056 28 4XY 0.00457 -0.00519 -0.00042 0.00310 0.00006 29 4XZ 0.00955 -0.01081 0.00310 0.00456 0.00012 30 4YZ 0.01439 0.00310 -0.00819 0.00687 -0.00021 31 3 C 1S 0.01837 0.00748 0.01127 0.02351 0.00098 32 2S -0.02828 -0.00548 -0.00827 -0.01723 -0.00392 33 2PX 0.08123 0.21668 -0.02663 -0.05554 -0.00698 34 2PY 0.12246 -0.02663 0.19420 -0.08373 -0.00256 35 2PZ 0.25540 -0.05557 -0.08378 0.05963 -0.00534 36 3S -0.27782 -0.00947 -0.01428 -0.02982 0.00180 37 3PX 0.01966 0.09450 -0.01207 -0.02517 -0.00265 38 3PY 0.02965 -0.01207 0.08432 -0.03794 -0.00018 39 3PZ 0.06181 -0.02518 -0.03796 0.02333 -0.00038 40 4XX -0.00497 0.01148 -0.00114 -0.00238 0.00010 41 4YY -0.00058 -0.00189 0.01560 -0.00601 0.00024 42 4ZZ 0.02566 -0.00879 -0.01326 0.01089 -0.00035 43 4XY 0.00600 0.00910 0.00473 -0.00496 -0.00034 44 4XZ 0.01251 0.01899 -0.00496 -0.00324 -0.00071 45 4YZ 0.01887 -0.00496 0.01480 -0.00489 -0.00042 46 4 H 1S -0.03665 0.01751 0.02638 -0.02554 -0.00233 47 2S -0.02365 0.02747 0.04137 -0.03715 -0.00204 48 5 H 1S -0.03666 0.01760 -0.03639 0.00450 -0.00234 49 2S -0.02366 0.02761 -0.05482 0.00890 -0.00205 50 6 H 1S -0.03665 -0.04038 0.00209 0.00449 0.00555 51 2S -0.02366 -0.06124 0.00416 0.00888 0.00493 11 12 13 14 15 11 4YY 0.00082 12 4ZZ -0.00008 0.00135 13 4XY 0.00002 -0.00008 0.00018 14 4XZ -0.00022 0.00010 0.00030 0.00066 15 4YZ 0.00023 0.00015 0.00017 0.00011 0.00075 16 2 C 1S -0.00108 -0.00701 -0.00135 -0.00283 -0.00426 17 2S 0.00040 0.00997 0.00218 0.00456 0.00687 18 2PX -0.00141 -0.00571 0.00485 0.01012 -0.00309 19 2PY 0.01027 -0.00860 0.00128 -0.00309 0.00751 20 2PZ -0.00141 0.00491 -0.00309 -0.00369 -0.00556 21 3S 0.00368 0.01147 0.00178 0.00371 0.00560 22 3PX -0.00115 -0.00283 0.00227 0.00472 -0.00121 23 3PY 0.00389 -0.00427 0.00068 -0.00121 0.00370 24 3PZ -0.00226 0.00146 -0.00121 -0.00127 -0.00191 25 4XX -0.00004 -0.00042 0.00036 0.00076 -0.00027 26 4YY 0.00067 -0.00031 -0.00008 -0.00057 0.00055 27 4ZZ -0.00077 0.00060 -0.00028 -0.00019 -0.00029 28 4XY -0.00039 0.00014 0.00005 0.00028 -0.00027 29 4XZ -0.00011 -0.00041 0.00027 0.00049 0.00009 30 4YZ 0.00023 -0.00061 0.00022 0.00009 0.00057 31 3 C 1S -0.00026 -0.00763 -0.00168 -0.00351 -0.00530 32 2S -0.00212 0.00864 0.00246 0.00513 0.00773 33 2PX -0.00111 0.00042 -0.00379 -0.00791 0.00111 34 2PY -0.00964 0.00064 -0.00184 0.00111 -0.00697 35 2PZ -0.00453 -0.01425 0.00111 -0.00006 -0.00010 36 3S 0.00414 0.01813 0.00320 0.00667 0.01005 37 3PX 0.00007 0.00022 -0.00194 -0.00404 0.00011 38 3PY -0.00371 0.00034 -0.00106 0.00011 -0.00394 39 3PZ -0.00030 -0.00673 0.00011 -0.00088 -0.00133 40 4XX 0.00031 0.00011 -0.00024 -0.00049 -0.00015 41 4YY -0.00028 0.00019 -0.00018 -0.00003 -0.00064 42 4ZZ -0.00022 -0.00156 0.00018 0.00002 0.00002 43 4XY -0.00029 0.00011 -0.00019 -0.00025 -0.00009 44 4XZ -0.00019 -0.00018 -0.00025 -0.00059 0.00019 45 4YZ -0.00094 -0.00027 -0.00007 0.00019 -0.00043 46 4 H 1S -0.00431 0.01078 -0.00271 -0.00181 -0.00273 47 2S -0.00418 0.00725 -0.00293 -0.00258 -0.00388 48 5 H 1S 0.00716 -0.00068 0.00027 -0.00326 0.00792 49 2S 0.00604 -0.00297 -0.00019 -0.00392 0.00561 50 6 H 1S -0.00074 -0.00067 0.00411 0.00857 0.00007 51 2S -0.00095 -0.00296 0.00321 0.00669 -0.00143 16 17 18 19 20 16 2 C 1S 2.04861 17 2S -0.05477 0.30871 18 2PX -0.00577 0.00978 0.43108 19 2PY -0.00870 0.01474 -0.01306 0.42006 20 2PZ -0.01816 0.03077 -0.02727 -0.04111 0.35395 21 3S -0.16693 0.27330 0.01106 0.01667 0.03480 22 3PX -0.00422 0.00814 0.19113 -0.00804 -0.01679 23 3PY -0.00637 0.01227 -0.00805 0.18434 -0.02531 24 3PZ -0.01329 0.02561 -0.01679 -0.02531 0.14364 25 4XX -0.01875 0.00009 0.02428 0.00192 0.00386 26 4YY -0.01837 -0.00051 -0.01280 0.01538 0.00450 27 4ZZ -0.01607 -0.00409 -0.01148 -0.01730 -0.00836 28 4XY 0.00053 -0.00082 0.00073 -0.01577 0.00091 29 4XZ 0.00110 -0.00171 0.00134 0.00091 -0.01425 30 4YZ 0.00165 -0.00257 0.00091 0.00208 -0.02147 31 3 C 1S -0.00255 0.00574 -0.00476 -0.00717 -0.01496 32 2S 0.00821 -0.01633 0.01450 0.02186 0.04561 33 2PX 0.00697 -0.01461 -0.03035 0.02010 0.04194 34 2PY 0.01052 -0.02203 0.02010 -0.01338 0.06323 35 2PZ 0.02193 -0.04594 0.04192 0.06320 0.08821 36 3S -0.00973 0.01482 0.00340 0.00513 0.01071 37 3PX 0.00196 -0.00495 -0.02401 0.01118 0.02333 38 3PY 0.00295 -0.00746 0.01118 -0.01457 0.03517 39 3PZ 0.00615 -0.01557 0.02332 0.03515 0.04194 40 4XX -0.00138 0.00243 -0.00136 -0.00185 -0.00387 41 4YY -0.00092 0.00162 -0.00093 -0.00159 -0.00289 42 4ZZ 0.00181 -0.00323 0.00092 0.00139 0.00246 43 4XY 0.00062 -0.00111 0.00030 0.00055 0.00133 44 4XZ 0.00130 -0.00231 0.00062 0.00133 0.00268 45 4YZ 0.00196 -0.00349 0.00133 0.00175 0.00405 46 4 H 1S -0.05544 0.10921 -0.10113 -0.15228 0.20285 47 2S -0.00857 0.02745 -0.08188 -0.12329 0.14805 48 5 H 1S -0.05544 0.10921 -0.10171 0.25326 0.00873 49 2S -0.00857 0.02744 -0.08233 0.19246 -0.00308 50 6 H 1S -0.05544 0.10921 0.27288 0.00461 0.00882 51 2S -0.00857 0.02745 0.20932 -0.00114 -0.00301 21 22 23 24 25 21 3S 0.29122 22 3PX 0.00185 0.08588 23 3PY 0.00279 -0.00291 0.08343 24 3PZ 0.00582 -0.00607 -0.00915 0.06872 25 4XX 0.00160 0.01074 0.00053 0.00104 0.00198 26 4YY 0.00063 -0.00584 0.00685 0.00167 -0.00048 27 4ZZ -0.00520 -0.00461 -0.00694 -0.00180 -0.00101 28 4XY -0.00133 0.00054 -0.00679 0.00087 0.00014 29 4XZ -0.00277 0.00106 0.00087 -0.00537 0.00028 30 4YZ -0.00418 0.00087 0.00178 -0.00809 -0.00038 31 3 C 1S -0.01518 0.00145 0.00219 0.00457 -0.00082 32 2S -0.00754 0.00249 0.00375 0.00783 0.00206 33 2PX -0.04826 -0.01142 0.01632 0.03407 -0.00930 34 2PY -0.07276 0.01632 0.00235 0.05136 0.00287 35 2PZ -0.15179 0.03405 0.05133 0.08488 0.00601 36 3S 0.11657 -0.01635 -0.02466 -0.05147 0.00119 37 3PX -0.01515 -0.01042 0.00726 0.01515 -0.00457 38 3PY -0.02284 0.00726 -0.00429 0.02284 0.00146 39 3PZ -0.04766 0.01514 0.02283 0.03242 0.00306 40 4XX 0.00462 -0.00093 -0.00110 -0.00229 -0.00059 41 4YY 0.00217 -0.00035 -0.00083 -0.00108 -0.00004 42 4ZZ -0.01248 0.00194 0.00293 0.00547 0.00041 43 4XY -0.00335 0.00034 0.00067 0.00165 -0.00031 44 4XZ -0.00698 0.00072 0.00165 0.00332 -0.00065 45 4YZ -0.01053 0.00165 0.00211 0.00500 0.00032 46 4 H 1S 0.10010 -0.04524 -0.06812 0.09121 -0.00439 47 2S 0.02372 -0.03717 -0.05597 0.06561 -0.00438 48 5 H 1S 0.10010 -0.04550 0.11366 0.00420 -0.00436 49 2S 0.02372 -0.03737 0.08612 -0.00240 -0.00435 50 6 H 1S 0.10010 0.12240 0.00221 0.00424 0.01700 51 2S 0.02372 0.09387 -0.00100 -0.00237 0.01395 26 27 28 29 30 26 4YY 0.00167 27 4ZZ -0.00068 0.00229 28 4XY -0.00056 0.00045 0.00075 29 4XZ -0.00039 0.00016 0.00026 0.00117 30 4YZ 0.00020 0.00024 0.00001 0.00074 0.00179 31 3 C 1S -0.00044 0.00187 0.00053 0.00110 0.00166 32 2S 0.00122 -0.00380 -0.00115 -0.00239 -0.00360 33 2PX 0.00493 0.00631 -0.00561 -0.01167 0.00100 34 2PY -0.00946 0.00951 -0.00022 0.00100 -0.01082 35 2PZ 0.00675 -0.00667 0.00100 0.00138 0.00208 36 3S 0.00005 -0.00682 -0.00157 -0.00327 -0.00493 37 3PX 0.00259 0.00261 -0.00259 -0.00538 0.00002 38 3PY -0.00443 0.00393 0.00016 0.00002 -0.00536 39 3PZ 0.00307 -0.00414 0.00002 0.00018 0.00027 40 4XX 0.00003 0.00043 -0.00022 -0.00045 0.00029 41 4YY -0.00084 0.00085 -0.00004 0.00029 -0.00053 42 4ZZ 0.00072 -0.00061 0.00043 0.00052 0.00079 43 4XY -0.00013 0.00057 -0.00027 -0.00042 -0.00017 44 4XZ 0.00045 0.00046 -0.00043 -0.00095 0.00033 45 4YZ -0.00062 0.00069 -0.00001 0.00033 -0.00068 46 4 H 1S -0.00100 0.00480 0.00466 -0.00877 -0.01320 47 2S -0.00198 0.00618 0.00329 -0.00691 -0.01040 48 5 H 1S 0.01365 -0.00988 -0.00980 -0.00188 0.00046 49 2S 0.01174 -0.00757 -0.00749 -0.00178 0.00238 50 6 H 1S -0.00771 -0.00988 0.00060 0.00117 -0.00155 51 2S -0.00657 -0.00757 0.00142 0.00290 -0.00071 31 32 33 34 35 31 3 C 1S 2.07567 32 2S -0.10435 0.39389 33 2PX 0.01702 -0.02015 0.24667 34 2PY 0.02566 -0.03037 0.03017 0.27215 35 2PZ 0.05352 -0.06335 0.06295 0.09490 0.42467 36 3S -0.26621 0.49982 -0.11528 -0.17380 -0.36259 37 3PX 0.01517 -0.02433 0.10592 0.00893 0.01863 38 3PY 0.02287 -0.03667 0.00893 0.11345 0.02808 39 3PZ 0.04771 -0.07650 0.01863 0.02808 0.15858 40 4XX -0.01264 -0.01505 0.00883 -0.00431 -0.00900 41 4YY -0.01196 -0.01515 -0.00231 0.01414 -0.00732 42 4ZZ -0.00793 -0.01573 0.00088 0.00133 0.03958 43 4XY 0.00092 -0.00013 0.01093 0.00789 0.00229 44 4XZ 0.00192 -0.00028 0.02280 0.00229 0.01157 45 4YZ 0.00290 -0.00042 0.00229 0.02473 0.01744 46 4 H 1S -0.00201 0.00684 0.03058 0.04607 -0.01671 47 2S -0.00115 0.00654 0.04141 0.06238 -0.01566 48 5 H 1S -0.00202 0.00685 0.03072 -0.04181 0.02539 49 2S -0.00115 0.00654 0.04159 -0.05119 0.03876 50 6 H 1S -0.00202 0.00685 -0.05047 0.01208 0.02537 51 2S -0.00115 0.00654 -0.06334 0.01846 0.03873 36 37 38 39 40 36 3S 0.86860 37 3PX -0.06020 0.04702 38 3PY -0.09075 0.00387 0.05029 39 3PZ -0.18933 0.00807 0.01217 0.06985 40 4XX -0.01147 0.00468 -0.00063 -0.00132 0.00147 41 4YY -0.01583 -0.00036 0.00715 -0.00115 0.00068 42 4ZZ -0.04190 -0.00004 -0.00006 0.01594 -0.00042 43 4XY -0.00596 0.00452 0.00307 0.00023 0.00028 44 4XZ -0.01243 0.00943 0.00023 0.00344 0.00059 45 4YZ -0.01874 0.00023 0.00962 0.00519 -0.00079 46 4 H 1S 0.00741 0.01778 0.02678 -0.00795 0.00056 47 2S -0.00252 0.02106 0.03173 -0.00876 0.00070 48 5 H 1S 0.00740 0.01786 -0.02294 0.01586 0.00057 49 2S -0.00253 0.02115 -0.02666 0.01921 0.00071 50 6 H 1S 0.00740 -0.02808 0.00755 0.01585 -0.00186 51 2S -0.00253 -0.03279 0.00914 0.01919 -0.00337 41 42 43 44 45 41 4YY 0.00189 42 4ZZ -0.00059 0.00450 43 4XY 0.00029 -0.00023 0.00068 44 4XZ -0.00052 0.00064 0.00098 0.00226 45 4YZ 0.00091 0.00097 0.00066 0.00034 0.00254 46 4 H 1S 0.00158 -0.00298 0.00139 0.00094 0.00142 47 2S 0.00263 -0.00371 0.00264 0.00221 0.00333 48 5 H 1S -0.00239 0.00098 -0.00013 0.00168 -0.00226 49 2S -0.00404 0.00295 0.00008 0.00346 -0.00285 50 6 H 1S 0.00004 0.00098 -0.00132 -0.00274 0.00067 51 2S 0.00004 0.00295 -0.00191 -0.00397 0.00208 46 47 48 49 50 46 4 H 1S 0.21278 47 2S 0.14782 0.11611 48 5 H 1S -0.02333 -0.04196 0.21278 49 2S -0.04196 -0.04191 0.14782 0.11612 50 6 H 1S -0.02333 -0.04196 -0.02333 -0.04196 0.21278 51 2S -0.04196 -0.04191 -0.04196 -0.04191 0.14782 51 51 2S 0.11612 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06363 2 2S -0.02779 0.40791 3 2PX 0.00000 0.00000 0.54741 4 2PY 0.00000 0.00000 0.00000 0.54385 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.52251 6 3S -0.03315 0.33431 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.17749 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.16207 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.06974 10 4XX -0.00056 -0.00801 0.00000 0.00000 0.00000 11 4YY -0.00060 -0.00698 0.00000 0.00000 0.00000 12 4ZZ -0.00083 -0.00086 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00011 -0.00005 -0.00012 -0.00054 17 2S -0.00022 0.00538 0.00152 0.00345 0.01504 18 2PX -0.00013 0.00237 0.00003 0.00136 0.00591 19 2PY -0.00029 0.00539 0.00136 -0.00029 0.01344 20 2PZ -0.00127 0.02349 0.00592 0.01345 0.03839 21 3S 0.00149 -0.01886 0.00214 0.00485 0.02114 22 3PX 0.00000 0.00005 -0.00054 0.00064 0.00279 23 3PY 0.00001 0.00012 0.00064 -0.00193 0.00633 24 3PZ 0.00004 0.00053 0.00279 0.00633 0.00885 25 4XX 0.00001 -0.00031 0.00015 -0.00011 -0.00048 26 4YY 0.00001 -0.00022 0.00004 0.00000 -0.00002 27 4ZZ -0.00012 0.00262 0.00118 0.00269 0.00053 28 4XY -0.00001 0.00015 0.00017 0.00000 0.00052 29 4XZ -0.00004 0.00066 0.00075 0.00052 0.00127 30 4YZ -0.00009 0.00151 0.00052 -0.00002 0.00288 31 3 C 1S 0.00000 -0.00066 -0.00025 -0.00058 -0.00251 32 2S -0.00118 0.01532 0.00368 0.00836 0.03638 33 2PX -0.00053 0.00603 0.02918 0.00424 0.01845 34 2PY -0.00120 0.01371 0.00424 0.01212 0.04194 35 2PZ -0.00522 0.05967 0.01846 0.04195 0.03640 36 3S 0.00304 -0.04466 0.00004 0.00008 0.00037 37 3PX -0.00017 0.00154 0.02519 0.00102 0.00442 38 3PY -0.00039 0.00351 0.00102 0.01731 0.01004 39 3PZ -0.00171 0.01527 0.00442 0.01005 0.00043 40 4XX 0.00003 -0.00088 0.00058 -0.00026 -0.00111 41 4YY 0.00004 -0.00055 0.00003 0.00052 0.00033 42 4ZZ -0.00059 0.00627 0.00277 0.00629 -0.00037 43 4XY -0.00004 0.00032 0.00081 0.00008 0.00124 44 4XZ -0.00019 0.00141 0.00353 0.00124 0.00217 45 4YZ -0.00043 0.00321 0.00124 0.00083 0.00493 46 4 H 1S 0.00000 -0.00009 0.00000 0.00000 -0.00040 47 2S 0.00009 -0.00159 0.00000 0.00000 -0.00612 48 5 H 1S 0.00000 -0.00009 0.00000 -0.00028 -0.00011 49 2S 0.00009 -0.00159 0.00000 -0.00501 -0.00110 50 6 H 1S 0.00000 -0.00009 -0.00026 -0.00003 -0.00011 51 2S 0.00009 -0.00159 -0.00475 -0.00026 -0.00111 6 7 8 9 10 6 3S 0.48778 7 3PX 0.00000 0.22714 8 3PY 0.00000 0.00000 0.20497 9 3PZ 0.00000 0.00000 0.00000 0.07221 10 4XX -0.00829 0.00000 0.00000 0.00000 0.00074 11 4YY -0.00756 0.00000 0.00000 0.00000 0.00014 12 4ZZ -0.00317 0.00000 0.00000 0.00000 -0.00001 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00005 -0.00009 -0.00021 -0.00092 0.00000 17 2S 0.00472 0.00078 0.00178 0.00777 -0.00011 18 2PX 0.00385 -0.00306 0.00028 0.00122 0.00005 19 2PY 0.00875 0.00028 -0.00281 0.00277 -0.00003 20 2PZ 0.03811 0.00122 0.00277 0.00705 -0.00011 21 3S -0.05814 0.00028 0.00064 0.00280 0.00057 22 3PX 0.00024 -0.00431 0.00006 0.00026 -0.00023 23 3PY 0.00055 0.00006 -0.00393 0.00059 0.00012 24 3PZ 0.00239 0.00026 0.00059 0.00013 0.00052 25 4XX -0.00147 -0.00055 0.00005 0.00024 0.00003 26 4YY -0.00081 0.00034 -0.00103 0.00111 -0.00001 27 4ZZ 0.00487 0.00114 0.00259 -0.00108 -0.00008 28 4XY 0.00012 0.00032 0.00001 0.00013 0.00000 29 4XZ 0.00051 0.00138 0.00013 0.00018 0.00000 30 4YZ 0.00115 0.00013 0.00074 0.00042 -0.00002 31 3 C 1S 0.00145 -0.00032 -0.00073 -0.00316 0.00001 32 2S -0.01189 0.00091 0.00208 0.00903 -0.00068 33 2PX 0.00697 0.05805 0.00144 0.00627 0.00013 34 2PY 0.01584 0.00144 0.04315 0.01426 -0.00027 35 2PZ 0.06890 0.00628 0.01427 -0.00307 -0.00116 36 3S -0.17280 0.00147 0.00335 0.01460 0.00058 37 3PX 0.00343 0.05427 0.00079 0.00346 -0.00021 38 3PY 0.00780 0.00079 0.04374 0.00785 -0.00004 39 3PZ 0.03392 0.00346 0.00786 0.00434 -0.00016 40 4XX -0.00150 -0.00075 0.00023 0.00101 0.00001 41 4YY -0.00018 0.00027 -0.00168 0.00265 0.00002 42 4ZZ 0.00998 0.00153 0.00347 -0.00358 -0.00008 43 4XY 0.00015 0.00072 0.00020 0.00018 0.00001 44 4XZ 0.00067 0.00313 0.00018 0.00005 0.00004 45 4YZ 0.00151 0.00018 0.00199 0.00011 -0.00006 46 4 H 1S -0.00226 0.00000 0.00001 -0.00434 -0.00001 47 2S -0.00576 0.00001 0.00002 -0.01406 -0.00016 48 5 H 1S -0.00226 0.00000 -0.00481 0.00048 -0.00001 49 2S -0.00576 0.00000 -0.01614 0.00212 -0.00016 50 6 H 1S -0.00226 -0.00491 0.00011 0.00048 0.00007 51 2S -0.00576 -0.01662 0.00048 0.00211 0.00056 11 12 13 14 15 11 4YY 0.00082 12 4ZZ -0.00003 0.00135 13 4XY 0.00000 0.00000 0.00018 14 4XZ 0.00000 0.00000 0.00000 0.00066 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00075 16 2 C 1S -0.00001 -0.00019 -0.00001 -0.00004 -0.00009 17 2S 0.00004 0.00235 0.00009 0.00041 0.00093 18 2PX 0.00007 0.00070 0.00019 0.00081 0.00023 19 2PY -0.00008 0.00158 0.00001 0.00023 0.00013 20 2PZ 0.00023 -0.00115 0.00023 0.00042 0.00096 21 3S 0.00091 0.00349 0.00003 0.00015 0.00034 22 3PX 0.00014 0.00043 0.00012 0.00053 0.00004 23 3PY -0.00044 0.00098 0.00002 0.00004 0.00032 24 3PZ 0.00088 -0.00048 0.00004 0.00003 0.00006 25 4XX 0.00000 -0.00006 0.00000 -0.00002 -0.00003 26 4YY 0.00003 -0.00006 0.00000 -0.00005 0.00000 27 4ZZ -0.00015 0.00015 -0.00003 -0.00003 -0.00006 28 4XY 0.00000 0.00002 0.00000 -0.00002 0.00000 29 4XZ -0.00001 -0.00006 -0.00002 -0.00005 0.00001 30 4YZ 0.00000 -0.00014 0.00000 0.00001 0.00000 31 3 C 1S -0.00001 -0.00066 -0.00004 -0.00016 -0.00037 32 2S -0.00042 0.00315 0.00014 0.00061 0.00138 33 2PX -0.00009 0.00007 0.00032 0.00137 0.00011 34 2PY 0.00005 0.00017 0.00005 0.00011 0.00063 35 2PZ -0.00120 -0.00395 0.00011 -0.00001 -0.00002 36 3S 0.00137 0.00698 0.00006 0.00025 0.00058 37 3PX 0.00001 0.00004 0.00013 0.00055 0.00000 38 3PY -0.00046 0.00008 0.00004 0.00000 0.00045 39 3PZ -0.00013 -0.00222 0.00000 0.00000 0.00000 40 4XX 0.00003 0.00003 0.00001 0.00003 -0.00002 41 4YY -0.00003 0.00006 0.00000 0.00000 0.00002 42 4ZZ -0.00007 -0.00042 0.00003 0.00000 0.00001 43 4XY 0.00000 0.00002 -0.00001 0.00003 0.00000 44 4XZ -0.00002 -0.00003 0.00003 0.00011 0.00002 45 4YZ 0.00003 -0.00006 0.00000 0.00002 0.00004 46 4 H 1S -0.00001 0.00024 0.00000 0.00000 0.00000 47 2S -0.00033 0.00106 0.00000 0.00000 0.00000 48 5 H 1S 0.00010 -0.00001 0.00000 0.00000 0.00013 49 2S 0.00072 -0.00031 0.00000 0.00000 0.00031 50 6 H 1S 0.00000 -0.00001 0.00003 0.00013 0.00000 51 2S -0.00008 -0.00031 0.00008 0.00034 -0.00003 16 17 18 19 20 16 2 C 1S 2.04861 17 2S -0.01200 0.30871 18 2PX 0.00000 0.00000 0.43108 19 2PY 0.00000 0.00000 0.00000 0.42006 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.35395 21 3S -0.03076 0.22199 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.10890 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.10503 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.08184 25 4XX -0.00148 0.00006 0.00000 0.00000 0.00000 26 4YY -0.00145 -0.00036 0.00000 0.00000 0.00000 27 4ZZ -0.00127 -0.00291 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00003 -0.00002 -0.00004 -0.00017 33 2PX 0.00000 -0.00002 0.00000 -0.00002 -0.00011 34 2PY 0.00000 -0.00004 -0.00002 0.00001 -0.00024 35 2PZ 0.00000 -0.00017 -0.00011 -0.00024 -0.00063 36 3S -0.00004 0.00057 -0.00005 -0.00010 -0.00045 37 3PX 0.00001 -0.00016 -0.00030 -0.00019 -0.00084 38 3PY 0.00002 -0.00036 -0.00019 0.00003 -0.00192 39 3PZ 0.00008 -0.00157 -0.00084 -0.00191 -0.00376 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00001 42 4ZZ 0.00000 -0.00001 0.00000 0.00000 -0.00001 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 45 4YZ 0.00000 -0.00001 0.00000 0.00000 -0.00002 46 4 H 1S -0.00178 0.02961 0.01322 0.02998 0.05689 47 2S -0.00079 0.01302 0.00776 0.01758 0.03008 48 5 H 1S -0.00178 0.02961 0.01338 0.08651 0.00020 49 2S -0.00079 0.01302 0.00784 0.04762 -0.00005 50 6 H 1S -0.00178 0.02961 0.09983 0.00005 0.00020 51 2S -0.00079 0.01302 0.05548 -0.00001 -0.00005 21 22 23 24 25 21 3S 0.29122 22 3PX 0.00000 0.08588 23 3PY 0.00000 0.00000 0.08343 24 3PZ 0.00000 0.00000 0.00000 0.06872 25 4XX 0.00101 0.00000 0.00000 0.00000 0.00198 26 4YY 0.00039 0.00000 0.00000 0.00000 -0.00016 27 4ZZ -0.00327 0.00000 0.00000 0.00000 -0.00034 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.00006 -0.00001 -0.00001 -0.00006 0.00000 32 2S -0.00029 -0.00008 -0.00018 -0.00079 0.00000 33 2PX -0.00064 -0.00014 -0.00028 -0.00123 0.00000 34 2PY -0.00146 -0.00028 0.00000 -0.00280 0.00000 35 2PZ -0.00637 -0.00123 -0.00280 -0.00761 0.00001 36 3S 0.01526 0.00119 0.00270 0.01178 0.00003 37 3PX -0.00110 -0.00094 -0.00044 -0.00193 -0.00006 38 3PY -0.00251 -0.00044 -0.00017 -0.00438 0.00005 39 3PZ -0.01091 -0.00193 -0.00438 -0.00872 0.00021 40 4XX 0.00011 0.00001 0.00004 0.00016 0.00000 41 4YY 0.00006 0.00001 0.00002 0.00009 0.00000 42 4ZZ -0.00056 -0.00008 -0.00018 -0.00057 0.00000 43 4XY -0.00002 0.00000 0.00000 -0.00003 0.00000 44 4XZ -0.00009 0.00001 -0.00003 -0.00010 0.00000 45 4YZ -0.00020 -0.00003 -0.00001 -0.00022 0.00000 46 4 H 1S 0.03758 0.00830 0.01882 0.03590 -0.00070 47 2S 0.01667 0.00773 0.01752 0.02927 -0.00158 48 5 H 1S 0.03758 0.00840 0.05449 0.00013 -0.00069 49 2S 0.01667 0.00782 0.04679 -0.00009 -0.00157 50 6 H 1S 0.03758 0.06285 0.00004 0.00014 0.00767 51 2S 0.01667 0.05462 -0.00002 -0.00009 0.00600 26 27 28 29 30 26 4YY 0.00167 27 4ZZ -0.00023 0.00229 28 4XY 0.00000 0.00000 0.00075 29 4XZ 0.00000 0.00000 0.00000 0.00117 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00179 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00001 0.00000 0.00000 -0.00001 33 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 34 2PY -0.00001 0.00003 0.00000 0.00000 -0.00002 35 2PZ 0.00001 -0.00004 0.00000 0.00000 0.00001 36 3S 0.00000 -0.00031 -0.00001 -0.00004 -0.00010 37 3PX 0.00006 0.00011 0.00001 0.00006 0.00000 38 3PY -0.00011 0.00025 0.00000 0.00000 -0.00002 39 3PZ 0.00024 -0.00043 0.00000 0.00001 0.00001 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S -0.00021 0.00150 0.00052 0.00139 0.00316 47 2S -0.00074 0.00245 0.00009 0.00026 0.00060 48 5 H 1S 0.00557 -0.00116 0.00191 0.00002 0.00002 49 2S 0.00493 -0.00265 0.00035 0.00001 0.00002 50 6 H 1S -0.00090 -0.00116 0.00001 0.00004 0.00000 51 2S -0.00230 -0.00265 0.00001 0.00003 0.00000 31 32 33 34 35 31 3 C 1S 2.07567 32 2S -0.02286 0.39389 33 2PX 0.00000 0.00000 0.24667 34 2PY 0.00000 0.00000 0.00000 0.27215 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.42467 36 3S -0.04905 0.40599 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.06035 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.06464 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.09035 40 4XX -0.00100 -0.01069 0.00000 0.00000 0.00000 41 4YY -0.00095 -0.01076 0.00000 0.00000 0.00000 42 4ZZ -0.00063 -0.01117 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00007 0.00006 0.00015 -0.00023 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 0.00007 0.00006 -0.00051 0.00043 50 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00007 -0.00055 0.00010 0.00043 36 37 38 39 40 36 3S 0.86860 37 3PX 0.00000 0.04702 38 3PY 0.00000 0.00000 0.05029 39 3PZ 0.00000 0.00000 0.00000 0.06985 40 4XX -0.00723 0.00000 0.00000 0.00000 0.00147 41 4YY -0.00997 0.00000 0.00000 0.00000 0.00023 42 4ZZ -0.02640 0.00000 0.00000 0.00000 -0.00014 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00004 0.00004 0.00009 -0.00017 0.00000 47 2S -0.00014 0.00028 0.00064 -0.00112 0.00000 48 5 H 1S 0.00004 0.00004 -0.00034 0.00026 0.00000 49 2S -0.00014 0.00028 -0.00231 0.00184 0.00000 50 6 H 1S 0.00004 -0.00035 0.00006 0.00026 0.00000 51 2S -0.00014 -0.00244 0.00042 0.00184 -0.00003 41 42 43 44 45 41 4YY 0.00189 42 4ZZ -0.00020 0.00450 43 4XY 0.00000 0.00000 0.00068 44 4XZ 0.00000 0.00000 0.00000 0.00226 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00254 46 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00001 -0.00006 0.00000 0.00000 0.00001 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S -0.00004 0.00003 0.00000 0.00000 -0.00003 50 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00003 -0.00001 -0.00003 0.00001 46 47 48 49 50 46 4 H 1S 0.21278 47 2S 0.09731 0.11611 48 5 H 1S -0.00043 -0.00625 0.21278 49 2S -0.00625 -0.01681 0.09731 0.11612 50 6 H 1S -0.00043 -0.00625 -0.00043 -0.00625 0.21278 51 2S -0.00625 -0.01681 -0.00625 -0.01681 0.09731 51 51 2S 0.11612 Gross orbital populations: 1 1 1 N 1S 1.99183 2 2S 0.79586 3 2PX 0.83141 4 2PY 0.83443 5 2PZ 0.85249 6 3S 0.71499 7 3PX 0.51269 8 3PY 0.46872 9 3PZ 0.20545 10 4XX -0.01685 11 4YY -0.01313 12 4ZZ 0.00793 13 4XY 0.00183 14 4XZ 0.00647 15 4YZ 0.00683 16 2 C 1S 1.99166 17 2S 0.68550 18 2PX 0.74984 19 2PY 0.73479 20 2PZ 0.64461 21 3S 0.59638 22 3PX 0.34077 23 3PY 0.32383 24 3PZ 0.22236 25 4XX 0.00790 26 4YY 0.00575 27 4ZZ 0.00445 28 4XY 0.00505 29 4XZ 0.00818 30 4YZ 0.01257 31 3 C 1S 1.99310 32 2S 0.80984 33 2PX 0.43619 34 2PY 0.47795 35 2PZ 0.72793 36 3S 1.02743 37 3PX 0.19396 38 3PY 0.19550 39 3PZ 0.20471 40 4XX -0.01962 41 4YY -0.01808 42 4ZZ -0.01022 43 4XY 0.00435 44 4XZ 0.01435 45 4YZ 0.01559 46 4 H 1S 0.52406 47 2S 0.28009 48 5 H 1S 0.52406 49 2S 0.28009 50 6 H 1S 0.52406 51 2S 0.28009 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.373715 0.228845 0.699440 -0.033682 -0.033684 -0.033683 2 C 0.228845 5.031280 -0.048770 0.374094 0.374091 0.374091 3 C 0.699440 -0.048770 5.403195 -0.000301 -0.000299 -0.000299 4 H -0.033682 0.374094 -0.000301 0.523510 -0.029737 -0.029738 5 H -0.033684 0.374091 -0.000299 -0.029737 0.523517 -0.029738 6 H -0.033683 0.374091 -0.000299 -0.029738 -0.029738 0.523518 Mulliken atomic charges: 1 1 N -0.200951 2 C -0.333630 3 C -0.052967 4 H 0.195852 5 H 0.195849 6 H 0.195848 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.200951 2 C 0.253918 3 C -0.052967 4 H 0.000000 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.467580 2 C 0.397392 3 C 0.066211 4 H 0.001315 5 H 0.001339 6 H 0.001323 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.467580 2 C 0.401369 3 C 0.066211 4 H 0.000000 5 H 0.000000 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 152.5607 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9993 Y= 1.5066 Z= 3.1440 Tot= 3.6267 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.6760 YY= -18.0083 ZZ= -19.9974 XY= -0.3935 XZ= -0.8210 YZ= -1.2378 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8845 YY= 0.5523 ZZ= -1.4368 XY= -0.3935 XZ= -0.8210 YZ= -1.2378 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.8299 YYY= 3.9622 ZZZ= 13.2286 XYY= 0.6354 XXY= 1.2618 XXZ= 2.6270 XZZ= 2.7652 YZZ= 4.1691 YYZ= 3.7440 XYZ= 1.3239 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -31.9656 YYYY= -46.2708 ZZZZ= -140.8962 XXXY= -7.6747 XXXZ= -16.0223 YYYX= -9.2699 YYYZ= -25.7674 ZZZX= -21.9594 ZZZY= -33.1051 XXYY= -14.0764 XXZZ= -28.3853 YYZZ= -32.2688 XXYZ= -8.8964 YYXZ= -6.9689 ZZXY= -4.5972 N-N= 5.985582483611D+01 E-N=-4.276496097431D+02 KE= 1.314863336027D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -14.36820 21.95294 2 (A)--O -10.25889 15.88259 3 (A)--O -10.21155 15.88468 4 (A)--O -0.94792 2.13218 5 (A)--O -0.77017 1.69192 6 (A)--O -0.55562 1.59893 7 (A)--O -0.47594 1.05839 8 (A)--O -0.47594 1.05839 9 (A)--O -0.33283 1.46137 10 (A)--O -0.33283 1.46137 11 (A)--O -0.29552 1.56040 12 (A)--V 0.03530 1.43690 13 (A)--V 0.03531 1.43692 14 (A)--V 0.09109 0.99467 15 (A)--V 0.15801 1.09563 16 (A)--V 0.15801 1.09588 17 (A)--V 0.15862 1.95229 18 (A)--V 0.35794 0.96753 19 (A)--V 0.40886 2.03151 20 (A)--V 0.50679 1.73496 21 (A)--V 0.50680 1.73496 22 (A)--V 0.61940 1.96817 23 (A)--V 0.61941 1.96817 24 (A)--V 0.64136 1.98357 25 (A)--V 0.79540 2.73628 26 (A)--V 0.79541 2.73626 27 (A)--V 0.84081 3.10619 28 (A)--V 0.87018 2.50985 29 (A)--V 0.87019 2.50984 30 (A)--V 0.88882 2.87726 31 (A)--V 1.05795 2.75858 32 (A)--V 1.35269 2.49905 33 (A)--V 1.39952 2.69140 34 (A)--V 1.39953 2.69143 35 (A)--V 1.52113 2.61758 36 (A)--V 1.52113 2.61756 37 (A)--V 1.56109 3.01743 38 (A)--V 1.88929 3.06062 39 (A)--V 1.88937 3.06075 40 (A)--V 1.95364 3.12918 41 (A)--V 1.95376 3.12933 42 (A)--V 2.07550 3.53130 43 (A)--V 2.19963 3.59881 44 (A)--V 2.19967 3.59884 45 (A)--V 2.47818 4.66335 46 (A)--V 2.75073 4.14210 47 (A)--V 2.75074 4.14211 48 (A)--V 3.25182 6.66986 49 (A)--V 3.88442 9.70968 50 (A)--V 4.08291 9.99345 51 (A)--V 4.45307 10.10715 Total kinetic energy from orbitals= 1.314863336027D+02 Exact polarizability: 19.999 1.905 21.608 3.975 5.992 31.238 Approx polarizability: 27.288 3.375 30.137 7.042 10.616 47.196 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000239193 0.000012462 -0.000000206 2 6 -0.000341040 -0.000001317 0.000006524 3 6 0.000016895 -0.000006512 0.000001221 4 1 0.000027287 0.000093319 0.000000209 5 1 0.000031882 -0.000047475 -0.000087627 6 1 0.000025783 -0.000050478 0.000079879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000341040 RMS 0.000106470 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N 0.000239( 1) 0.000012( 7) 0.000000( 13) 2 C -0.000341( 2) -0.000001( 8) 0.000007( 14) 3 C 0.000017( 3) -0.000007( 9) 0.000001( 15) 4 H 0.000027( 4) 0.000093( 10) 0.000000( 16) 5 H 0.000032( 5) -0.000047( 11) -0.000088( 17) 6 H 0.000026( 6) -0.000050( 12) 0.000080( 18) ------------------------------------------------------------------------ Internal Forces: Max 0.000341040 RMS 0.000106470 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. 51 basis functions, 96 primitive gaussians, 51 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 59.8558248361 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 51 RedAO= T NBF= 51 NBsUse= 51 1.00D-06 NBFU= 51 The nuclear repulsion energy is now 59.8558248361 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= 1453114. SCF Done: E(RB+HF-LYP) = -132.715864823 A.U. after 9 cycles Convg = 0.2344D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 51 NBasis= 51 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 51 NOA= 11 NOB= 11 NVA= 40 NVB= 40 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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= 1310092. 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. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 4.91D-16 Conv= 1.00D-12. Inverted reduced A of dimension 28 with in-core refinement. Isotropic polarizability for W= 0.000000 24.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.36767 -10.25966 -10.21113 -0.94766 -0.77043 Alpha occ. eigenvalues -- -0.55609 -0.47681 -0.47617 -0.33277 -0.33250 Alpha occ. eigenvalues -- -0.29456 Alpha virt. eigenvalues -- 0.03554 0.03595 0.08990 0.15592 0.15797 Alpha virt. eigenvalues -- 0.15844 0.35913 0.40831 0.50630 0.50715 Alpha virt. eigenvalues -- 0.61937 0.61997 0.64257 0.79436 0.79559 Alpha virt. eigenvalues -- 0.84060 0.86962 0.87029 0.88810 1.05772 Alpha virt. eigenvalues -- 1.35325 1.39950 1.39954 1.52159 1.52162 Alpha virt. eigenvalues -- 1.56080 1.88941 1.88959 1.95384 1.95407 Alpha virt. eigenvalues -- 2.07510 2.19905 2.19925 2.47862 2.75100 Alpha virt. eigenvalues -- 2.75102 3.25218 3.88440 4.08337 4.45275 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.376822 0.229191 0.696846 -0.033443 -0.033444 -0.034360 2 C 0.229191 5.030127 -0.048491 0.374596 0.374596 0.372677 3 C 0.696846 -0.048491 5.402243 -0.000246 -0.000244 -0.000413 4 H -0.033443 0.374596 -0.000246 0.519837 -0.028996 -0.030411 5 H -0.033444 0.374596 -0.000244 -0.028996 0.519819 -0.030409 6 H -0.034360 0.372677 -0.000413 -0.030411 -0.030409 0.536250 Mulliken atomic charges: 1 1 N -0.201613 2 C -0.332696 3 C -0.049695 4 H 0.198662 5 H 0.198677 6 H 0.186666 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.201613 2 C 0.251308 3 C -0.049695 4 H 0.000000 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.471691 2 C 0.400462 3 C 0.071778 4 H 0.003240 5 H 0.003270 6 H -0.007060 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.471691 2 C 0.399913 3 C 0.071778 4 H 0.000000 5 H 0.000000 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 152.5566 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9031 Y= 1.4974 Z= 3.1249 Tot= 3.5809 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.7064 YY= -17.9940 ZZ= -19.9757 XY= -0.3963 XZ= -0.8267 YZ= -1.2331 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8523 YY= 0.5647 ZZ= -1.4170 XY= -0.3963 XZ= -0.8267 YZ= -1.2331 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5944 YYY= 3.9691 ZZZ= 13.1994 XYY= 0.5640 XXY= 1.2047 XXZ= 2.5079 XZZ= 2.5959 YZZ= 4.1465 YYZ= 3.7402 XYZ= 1.2629 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -32.1823 YYYY= -46.1887 ZZZZ= -140.7642 XXXY= -7.7140 XXXZ= -16.1040 YYYX= -9.2762 YYYZ= -25.7311 ZZZX= -21.9377 ZZZY= -33.1099 XXYY= -14.0814 XXZZ= -28.3887 YYZZ= -32.2390 XXYZ= -8.8956 YYXZ= -6.9664 ZZXY= -4.5796 N-N= 5.985582483611D+01 E-N=-4.276487488893D+02 KE= 1.314869457038D+02 Exact polarizability: 20.063 1.913 21.581 3.991 5.986 31.201 Approx polarizability: 27.375 3.389 30.101 7.069 10.589 47.116 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000480745 0.000299300 0.000649133 2 6 -0.000699670 -0.000212067 -0.000437563 3 6 0.000261622 -0.000160994 -0.000347440 4 1 -0.000149936 0.000043287 0.000066550 5 1 -0.000153882 0.000030368 0.000079242 6 1 0.000261121 0.000000106 -0.000009921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000699670 RMS 0.000317199 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. 51 basis functions, 96 primitive gaussians, 51 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 59.8558248361 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 51 RedAO= T NBF= 51 NBsUse= 51 1.00D-06 NBFU= 51 The nuclear repulsion energy is now 59.8558248361 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= 1453114. SCF Done: E(RB+HF-LYP) = -132.717350686 A.U. after 9 cycles Convg = 0.2379D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 51 NBasis= 51 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 51 NOA= 11 NOB= 11 NVA= 40 NVB= 40 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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= 1310092. 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. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 5.19D-16 Conv= 1.00D-12. Inverted reduced A of dimension 28 with in-core refinement. Isotropic polarizability for W= 0.000000 24.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.36874 -10.25815 -10.21198 -0.94820 -0.76993 Alpha occ. eigenvalues -- -0.55518 -0.47572 -0.47508 -0.33318 -0.33291 Alpha occ. eigenvalues -- -0.29649 Alpha virt. eigenvalues -- 0.03465 0.03502 0.09217 0.15757 0.15923 Alpha virt. eigenvalues -- 0.16025 0.35672 0.40940 0.50643 0.50727 Alpha virt. eigenvalues -- 0.61871 0.61944 0.64028 0.79523 0.79638 Alpha virt. eigenvalues -- 0.84102 0.87007 0.87069 0.88967 1.05817 Alpha virt. eigenvalues -- 1.35213 1.39952 1.39954 1.52064 1.52067 Alpha virt. eigenvalues -- 1.56139 1.88909 1.88920 1.95337 1.95350 Alpha virt. eigenvalues -- 2.07588 2.20003 2.20026 2.47772 2.75044 Alpha virt. eigenvalues -- 2.75045 3.25144 3.88442 4.08244 4.45338 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.370693 0.228499 0.701933 -0.033922 -0.033927 -0.033015 2 C 0.228499 5.032604 -0.049046 0.373587 0.373581 0.375300 3 C 0.701933 -0.049046 5.404265 -0.000356 -0.000354 -0.000188 4 H -0.033922 0.373587 -0.000356 0.527193 -0.030486 -0.029068 5 H -0.033927 0.373581 -0.000354 -0.030486 0.527226 -0.029070 6 H -0.033015 0.375300 -0.000188 -0.029068 -0.029070 0.511082 Mulliken atomic charges: 1 1 N -0.200262 2 C -0.334525 3 C -0.056254 4 H 0.193052 5 H 0.193030 6 H 0.204959 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.200262 2 C 0.256516 3 C -0.056254 4 H 0.000000 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.463501 2 C 0.394298 3 C 0.060699 4 H -0.000573 5 H -0.000575 6 H 0.009651 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.463501 2 C 0.402802 3 C 0.060699 4 H 0.000000 5 H 0.000000 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 152.5658 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0952 Y= 1.5157 Z= 3.1631 Tot= 3.6745 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.6467 YY= -18.0227 ZZ= -20.0192 XY= -0.3908 XZ= -0.8156 YZ= -1.2424 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9162 YY= 0.5401 ZZ= -1.4563 XY= -0.3908 XZ= -0.8156 YZ= -1.2424 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.0636 YYY= 3.9553 ZZZ= 13.2574 XYY= 0.7065 XXY= 1.3187 XXZ= 2.7454 XZZ= 2.9339 YZZ= 4.1916 YYZ= 3.7478 XYZ= 1.3848 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -31.7549 YYYY= -46.3533 ZZZZ= -141.0291 XXXY= -7.6365 XXXZ= -15.9432 YYYX= -9.2640 YYYZ= -25.8038 ZZZX= -21.9820 ZZZY= -33.1004 XXYY= -14.0722 XXZZ= -28.3836 YYZZ= -32.2987 XXYZ= -8.8979 YYXZ= -6.9717 ZZXY= -4.6150 N-N= 5.985582483611D+01 E-N=-4.276503080376D+02 KE= 1.314856675352D+02 Exact polarizability: 19.934 1.897 21.632 3.959 5.998 31.272 Approx polarizability: 27.202 3.363 30.174 7.015 10.644 47.277 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000354344 -0.000115554 -0.000216125 2 6 0.000502582 -0.000078783 -0.000159570 3 6 -0.000255971 0.000180822 0.000365517 4 1 0.000073303 -0.000157638 0.000075392 5 1 0.000068291 0.000164088 -0.000071822 6 1 -0.000033860 0.000007065 0.000006609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000502582 RMS 0.000207578 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. 51 basis functions, 96 primitive gaussians, 51 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 59.8558248361 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 51 RedAO= T NBF= 51 NBsUse= 51 1.00D-06 NBFU= 51 The nuclear repulsion energy is now 59.8558248361 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= 1453114. SCF Done: E(RB+HF-LYP) = -132.715490542 A.U. after 9 cycles Convg = 0.2407D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 51 NBasis= 51 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 51 NOA= 11 NOB= 11 NVA= 40 NVB= 40 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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= 1310092. 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. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 5.85D-16 Conv= 1.00D-12. Inverted reduced A of dimension 28 with in-core refinement. Isotropic polarizability for W= 0.000000 24.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.36739 -10.26004 -10.21091 -0.94752 -0.77056 Alpha occ. eigenvalues -- -0.55632 -0.47707 -0.47647 -0.33265 -0.33240 Alpha occ. eigenvalues -- -0.29408 Alpha virt. eigenvalues -- 0.03578 0.03617 0.08933 0.15555 0.15757 Alpha virt. eigenvalues -- 0.15800 0.35974 0.40804 0.50629 0.50710 Alpha virt. eigenvalues -- 0.61953 0.62013 0.64315 0.79418 0.79534 Alpha virt. eigenvalues -- 0.84049 0.86956 0.87015 0.88769 1.05761 Alpha virt. eigenvalues -- 1.35353 1.39949 1.39953 1.52183 1.52186 Alpha virt. eigenvalues -- 1.56065 1.88949 1.88968 1.95397 1.95421 Alpha virt. eigenvalues -- 2.07490 2.19882 2.19898 2.47885 2.75114 Alpha virt. eigenvalues -- 2.75116 3.25237 3.88440 4.08360 4.45258 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.378384 0.229358 0.695555 -0.033321 -0.034317 -0.033705 2 C 0.229358 5.029509 -0.048350 0.374834 0.372789 0.374096 3 C 0.695555 -0.048350 5.401729 -0.000219 -0.000398 -0.000287 4 H -0.033321 0.374834 -0.000219 0.517995 -0.030151 -0.029214 5 H -0.034317 0.372789 -0.000398 -0.030151 0.535752 -0.030754 6 H -0.033705 0.374096 -0.000287 -0.029214 -0.030754 0.524798 Mulliken atomic charges: 1 1 N -0.201954 2 C -0.332236 3 C -0.048030 4 H 0.200075 5 H 0.187079 6 H 0.195066 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.201954 2 C 0.249984 3 C -0.048030 4 H 0.000000 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.473755 2 C 0.402016 3 C 0.074584 4 H 0.004199 5 H -0.006956 6 H -0.000089 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.473755 2 C 0.399171 3 C 0.074584 4 H 0.000000 5 H 0.000000 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 152.5543 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9902 Y= 1.4027 Z= 3.1152 Tot= 3.5570 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.6782 YY= -18.0300 ZZ= -19.9648 XY= -0.3794 XZ= -0.8163 YZ= -1.2395 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8795 YY= 0.5277 ZZ= -1.4071 XY= -0.3794 XZ= -0.8163 YZ= -1.2395 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.8027 YYY= 3.6720 ZZZ= 13.1846 XYY= 0.6129 XXY= 1.2030 XXZ= 2.6014 XZZ= 2.7428 YZZ= 3.9809 YYZ= 3.5846 XYZ= 1.2968 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -31.9833 YYYY= -46.4610 ZZZZ= -140.6978 XXXY= -7.6650 XXXZ= -16.0224 YYYX= -9.2173 YYYZ= -25.8168 ZZZX= -21.9640 ZZZY= -33.0873 XXYY= -14.0803 XXZZ= -28.3731 YYZZ= -32.2407 XXYZ= -8.8945 YYXZ= -6.9311 ZZXY= -4.5637 N-N= 5.985582483611D+01 E-N=-4.276483520024D+02 KE= 1.314872720435D+02 Exact polarizability: 20.006 1.879 21.657 3.968 6.003 31.183 Approx polarizability: 27.295 3.343 30.207 7.015 10.621 47.076 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000268523 0.000688985 0.000870936 2 6 -0.000151087 -0.000811571 -0.000509617 3 6 -0.000163359 0.000115839 -0.000529883 4 1 0.000061843 -0.000086522 0.000064827 5 1 -0.000156659 0.000228923 0.000028134 6 1 0.000140739 -0.000135654 0.000075603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000870936 RMS 0.000387626 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. 51 basis functions, 96 primitive gaussians, 51 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 59.8558248361 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 51 RedAO= T NBF= 51 NBsUse= 51 1.00D-06 NBFU= 51 The nuclear repulsion energy is now 59.8558248361 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= 1453114. SCF Done: E(RB+HF-LYP) = -132.717730710 A.U. after 9 cycles Convg = 0.2434D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 51 NBasis= 51 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 51 NOA= 11 NOB= 11 NVA= 40 NVB= 40 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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= 1310092. 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. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 4.85D-16 Conv= 1.00D-12. Inverted reduced A of dimension 28 with in-core refinement. Isotropic polarizability for W= 0.000000 24.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.36902 -10.25776 -10.21220 -0.94834 -0.76980 Alpha occ. eigenvalues -- -0.55494 -0.47542 -0.47483 -0.33327 -0.33302 Alpha occ. eigenvalues -- -0.29697 Alpha virt. eigenvalues -- 0.03443 0.03478 0.09274 0.15808 0.15959 Alpha virt. eigenvalues -- 0.16058 0.35611 0.40967 0.50648 0.50726 Alpha virt. eigenvalues -- 0.61861 0.61927 0.63970 0.79546 0.79655 Alpha virt. eigenvalues -- 0.84112 0.87019 0.87081 0.89006 1.05829 Alpha virt. eigenvalues -- 1.35185 1.39952 1.39955 1.52040 1.52043 Alpha virt. eigenvalues -- 1.56154 1.88903 1.88909 1.95326 1.95334 Alpha virt. eigenvalues -- 2.07608 2.20028 2.20051 2.47749 2.75030 Alpha virt. eigenvalues -- 2.75031 3.25125 3.88442 4.08221 4.45355 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.369144 0.228315 0.703224 -0.034043 -0.033060 -0.033661 2 C 0.228315 5.033244 -0.049186 0.373314 0.375207 0.374098 3 C 0.703224 -0.049186 5.404778 -0.000384 -0.000201 -0.000312 4 H -0.034043 0.373314 -0.000384 0.529069 -0.029321 -0.030265 5 H -0.033060 0.375207 -0.000201 -0.029321 0.511560 -0.028736 6 H -0.033661 0.374098 -0.000312 -0.030265 -0.028736 0.522229 Mulliken atomic charges: 1 1 N -0.199917 2 C -0.334993 3 C -0.057919 4 H 0.191630 5 H 0.204552 6 H 0.196647 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.199917 2 C 0.257837 3 C -0.057919 4 H 0.000000 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.461408 2 C 0.392723 3 C 0.057880 4 H -0.001539 5 H 0.009560 6 H 0.002783 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.461408 2 C 0.403527 3 C 0.057880 4 H 0.000000 5 H 0.000000 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 152.5682 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0085 Y= 1.6102 Z= 3.1728 Tot= 3.6982 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.6739 YY= -17.9875 ZZ= -20.0303 XY= -0.4074 XZ= -0.8255 YZ= -1.2363 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8900 YY= 0.5764 ZZ= -1.4664 XY= -0.4074 XZ= -0.8255 YZ= -1.2363 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.8575 YYY= 4.2508 ZZZ= 13.2722 XYY= 0.6582 XXY= 1.3206 XXZ= 2.6527 XZZ= 2.7878 YZZ= 4.3569 YYZ= 3.9027 XYZ= 1.3512 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -31.9480 YYYY= -46.0870 ZZZZ= -141.0969 XXXY= -7.6842 XXXZ= -16.0220 YYYX= -9.3222 YYYZ= -25.7205 ZZZX= -21.9545 ZZZY= -33.1238 XXYY= -14.0731 XXZZ= -28.3977 YYZZ= -32.2986 XXYZ= -8.8986 YYXZ= -7.0065 ZZXY= -4.6306 N-N= 5.985582483611D+01 E-N=-4.276507022762D+02 KE= 1.314853450720D+02 Exact polarizability: 19.990 1.930 21.556 3.981 5.981 31.290 Approx polarizability: 27.281 3.408 30.070 7.070 10.613 47.319 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000146327 -0.000496403 -0.000433553 2 6 -0.000017915 0.000503243 -0.000090537 3 6 0.000178477 -0.000113192 0.000545020 4 1 -0.000139058 -0.000032538 0.000077929 5 1 0.000068196 -0.000006872 -0.000017509 6 1 0.000056627 0.000145762 -0.000081349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000545020 RMS 0.000249647 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. 51 basis functions, 96 primitive gaussians, 51 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 59.8558248361 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 51 RedAO= T NBF= 51 NBsUse= 51 1.00D-06 NBFU= 51 The nuclear repulsion energy is now 59.8558248361 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= 1453114. SCF Done: E(RB+HF-LYP) = -132.714290318 A.U. after 9 cycles Convg = 0.2788D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 51 NBasis= 51 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 51 NOA= 11 NOB= 11 NVA= 40 NVB= 40 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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= 1310092. 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. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 6.79D-16 Conv= 1.00D-12. Inverted reduced A of dimension 28 with in-core refinement. Isotropic polarizability for W= 0.000000 24.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.36652 -10.26128 -10.21021 -0.94709 -0.77098 Alpha occ. eigenvalues -- -0.55706 -0.47785 -0.47751 -0.33225 -0.33211 Alpha occ. eigenvalues -- -0.29250 Alpha virt. eigenvalues -- 0.03659 0.03681 0.08751 0.15472 0.15602 Alpha virt. eigenvalues -- 0.15650 0.36168 0.40718 0.50632 0.50678 Alpha virt. eigenvalues -- 0.62021 0.62052 0.64499 0.79373 0.79437 Alpha virt. eigenvalues -- 0.84014 0.86940 0.86972 0.88637 1.05723 Alpha virt. eigenvalues -- 1.35445 1.39949 1.39950 1.52261 1.52262 Alpha virt. eigenvalues -- 1.56017 1.88985 1.88988 1.95450 1.95454 Alpha virt. eigenvalues -- 2.07426 2.19801 2.19816 2.47960 2.75160 Alpha virt. eigenvalues -- 2.75161 3.25298 3.88437 4.08436 4.45206 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.383433 0.229872 0.691391 -0.034199 -0.033725 -0.033723 2 C 0.229872 5.027545 -0.047892 0.373071 0.374084 0.374083 3 C 0.691391 -0.047892 5.400066 -0.000361 -0.000272 -0.000273 4 H -0.034199 0.373071 -0.000361 0.534719 -0.030614 -0.030616 5 H -0.033725 0.374084 -0.000272 -0.030614 0.526169 -0.029876 6 H -0.033723 0.374083 -0.000273 -0.030616 -0.029876 0.526174 Mulliken atomic charges: 1 1 N -0.203048 2 C -0.330761 3 C -0.042658 4 H 0.188001 5 H 0.194235 6 H 0.194231 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.203048 2 C 0.245706 3 C -0.042658 4 H 0.000000 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.480375 2 C 0.407003 3 C 0.083620 4 H -0.007002 5 H -0.001620 6 H -0.001626 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.480375 2 C 0.396755 3 C 0.083620 4 H 0.000000 5 H 0.000000 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 152.5470 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9803 Y= 1.4779 Z= 2.9940 Tot= 3.4799 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.6805 YY= -18.0088 ZZ= -19.9740 XY= -0.3889 XZ= -0.7997 YZ= -1.2056 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8740 YY= 0.5456 ZZ= -1.4196 XY= -0.3889 XZ= -0.7997 YZ= -1.2056 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.7731 YYY= 3.8824 ZZZ= 12.5492 XYY= 0.6224 XXY= 1.2364 XXZ= 2.5274 XZZ= 2.6841 YZZ= 4.0468 YYZ= 3.6197 XYZ= 1.2947 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -32.0021 YYYY= -46.2923 ZZZZ= -140.7942 XXXY= -7.6749 XXXZ= -16.0131 YYYX= -9.2520 YYYZ= -25.7391 ZZZX= -21.8391 ZZZY= -32.9239 XXYY= -14.0743 XXZZ= -28.3698 YYZZ= -32.2409 XXYZ= -8.8843 YYXZ= -6.9514 ZZXY= -4.5827 N-N= 5.985582483611D+01 E-N=-4.276470616992D+02 KE= 1.314883298964D+02 Exact polarizability: 20.015 1.899 21.618 3.940 5.939 31.222 Approx polarizability: 27.302 3.349 30.129 6.967 10.504 47.102 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000497920 0.000751118 0.001878475 2 6 -0.000226415 -0.000353182 -0.001305742 3 6 -0.000351736 -0.000532479 -0.000766503 4 1 -0.000102710 -0.000155048 0.000216037 5 1 -0.000004557 0.000208746 -0.000007774 6 1 0.000187498 0.000080845 -0.000014494 ------------------------------------------------------------------- Cartesian Forces: Max 0.001878475 RMS 0.000640457 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. 51 basis functions, 96 primitive gaussians, 51 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 59.8558248361 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 51 RedAO= T NBF= 51 NBsUse= 51 1.00D-06 NBFU= 51 The nuclear repulsion energy is now 59.8558248361 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= 1453114. SCF Done: E(RB+HF-LYP) = -132.718965323 A.U. after 9 cycles Convg = 0.2864D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 51 NBasis= 51 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 51 NOA= 11 NOB= 11 NVA= 40 NVB= 40 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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= 1310092. 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. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 8.56D-16 Conv= 1.00D-12. Inverted reduced A of dimension 28 with in-core refinement. Isotropic polarizability for W= 0.000000 24.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.36991 -10.25653 -10.21290 -0.94879 -0.76939 Alpha occ. eigenvalues -- -0.55419 -0.47441 -0.47408 -0.33354 -0.33340 Alpha occ. eigenvalues -- -0.29855 Alpha virt. eigenvalues -- 0.03375 0.03393 0.09462 0.16002 0.16068 Alpha virt. eigenvalues -- 0.16141 0.35412 0.41059 0.50672 0.50713 Alpha virt. eigenvalues -- 0.61832 0.61870 0.63778 0.79636 0.79695 Alpha virt. eigenvalues -- 0.84145 0.87072 0.87107 0.89131 1.05866 Alpha virt. eigenvalues -- 1.35094 1.39953 1.39955 1.51963 1.51964 Alpha virt. eigenvalues -- 1.56202 1.88869 1.88884 1.95278 1.95298 Alpha virt. eigenvalues -- 2.07671 2.20118 2.20125 2.47675 2.74984 Alpha virt. eigenvalues -- 2.74986 3.25064 3.88443 4.08146 4.45407 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.364164 0.227696 0.707387 -0.033166 -0.033640 -0.033638 2 C 0.227696 5.035337 -0.049636 0.374953 0.374081 0.374081 3 C 0.707387 -0.049636 5.406431 -0.000241 -0.000325 -0.000326 4 H -0.033166 0.374953 -0.000241 0.512556 -0.028875 -0.028876 5 H -0.033640 0.374081 -0.000325 -0.028875 0.520887 -0.029605 6 H -0.033638 0.374081 -0.000326 -0.028876 -0.029605 0.520883 Mulliken atomic charges: 1 1 N -0.198805 2 C -0.336512 3 C -0.063290 4 H 0.203650 5 H 0.197477 6 H 0.197480 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.198805 2 C 0.262095 3 C -0.063290 4 H 0.000000 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.454618 2 C 0.387610 3 C 0.048771 4 H 0.009593 5 H 0.004323 6 H 0.004322 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.454618 2 C 0.405847 3 C 0.048771 4 H 0.000000 5 H 0.000000 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 152.5760 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0185 Y= 1.5355 Z= 3.2941 Tot= 3.7744 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.6718 YY= -18.0080 ZZ= -20.0224 XY= -0.3981 XZ= -0.8423 YZ= -1.2699 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8956 YY= 0.5594 ZZ= -1.4550 XY= -0.3981 XZ= -0.8423 YZ= -1.2699 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.8872 YYY= 4.0426 ZZZ= 13.9076 XYY= 0.6486 XXY= 1.2876 XXZ= 2.7269 XZZ= 2.8469 YZZ= 4.2924 YYZ= 3.8686 XYZ= 1.3533 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -31.9299 YYYY= -46.2504 ZZZZ= -141.0117 XXXY= -7.6746 XXXZ= -16.0320 YYYX= -9.2881 YYYZ= -25.7964 ZZZX= -22.0803 ZZZY= -33.2873 XXYY= -14.0789 XXZZ= -28.4022 YYZZ= -32.2985 XXYZ= -8.9088 YYXZ= -6.9867 ZZXY= -4.6123 N-N= 5.985582483611D+01 E-N=-4.276519767504D+02 KE= 1.314843104399D+02 Exact polarizability: 19.982 1.912 21.596 4.011 6.046 31.256 Approx polarizability: 27.275 3.404 30.149 7.120 10.734 47.303 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000367390 -0.000553557 -0.001402574 2 6 0.000051605 0.000065999 0.000682512 3 6 0.000361259 0.000542416 0.000731041 4 1 0.000022794 0.000033835 -0.000046187 5 1 -0.000081985 -0.000012336 0.000021016 6 1 0.000013718 -0.000076357 0.000014192 ------------------------------------------------------------------- Cartesian Forces: Max 0.001402574 RMS 0.000462957 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= 2 Difference= 2.4572540875D-04 Isotropic polarizability= 24.28 Bohr**3. 1 2 3 1 0.199981D+02 2 0.190489D+01 0.216064D+02 3 0.397456D+01 0.599194D+01 0.312366D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 2.0283640709D-05 Max difference between off-diagonal polar derivs: MXY= 3 2 M= 9 D= 2.8622974125D-04 Max difference in off-diagonal hyperpolarizabilities= 5.9259269193D-04 ZYX Final packed hyperpolarizability: K= 1 block: 1 1 0.340083D+02 K= 2 block: 1 2 1 0.418406D+01 2 -0.135298D+02 0.266788D+02 K= 3 block: 1 2 3 1 0.856615D+01 2 -0.330769D+01 0.575042D+01 3 -0.187900D+02 -0.283192D+02 -0.899856D+01 Full mass-weighted force constant matrix: Low frequencies --- -34.0518 -0.0011 -0.0010 -0.0006 6.5743 8.9314 Low frequencies --- 278.6184 278.6926 968.6387 Diagonal vibrational polarizability: 0.4500654 0.5258305 0.9764154 Diagonal vibrational hyperpolarizability: -9.4959285 -10.9160099 -16.2483062 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 -- 278.6183 278.6925 968.6387 Red. masses -- 5.1532 5.1521 5.7158 Frc consts -- 0.2357 0.2358 3.1597 IR Inten -- 0.7564 0.7557 14.3793 Raman Activ -- 3.4365 3.4378 2.4651 Depolar (P) -- 0.7500 0.7500 0.3319 Depolar (U) -- 0.8571 0.8571 0.4984 Atom AN X Y Z X Y Z X Y Z 1 7 0.21 0.34 -0.23 0.39 -0.25 0.00 -0.06 -0.09 -0.19 2 6 -0.06 -0.09 0.06 -0.11 0.07 0.00 0.14 0.21 0.43 3 6 -0.15 -0.24 0.16 -0.28 0.18 0.00 -0.10 -0.15 -0.31 4 1 -0.28 -0.44 -0.28 -0.26 0.16 -0.01 0.12 0.17 0.39 5 1 -0.07 -0.12 0.38 -0.38 -0.01 -0.37 0.12 0.19 0.38 6 1 -0.08 -0.12 0.36 -0.14 0.35 0.38 0.13 0.18 0.38 4 5 6 A A A Frequencies -- 1161.8445 1161.9680 1481.0149 Red. masses -- 1.3218 1.3217 1.1761 Frc consts -- 1.0513 1.0514 1.5199 IR Inten -- 0.0106 0.0106 5.9041 Raman Activ -- 0.9838 0.9835 20.4177 Depolar (P) -- 0.7500 0.7500 0.5027 Depolar (U) -- 0.8571 0.8571 0.6690 Atom AN X Y Z X Y Z X Y Z 1 7 0.03 -0.07 0.03 -0.07 -0.02 0.03 0.00 0.00 0.00 2 6 -0.05 0.13 -0.05 0.13 0.03 -0.06 0.03 0.05 0.11 3 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.01 4 1 0.06 -0.40 -0.36 -0.38 -0.16 -0.43 -0.25 -0.38 -0.35 5 1 0.20 0.17 0.66 -0.34 -0.16 0.04 -0.25 -0.03 -0.51 6 1 -0.03 -0.41 -0.07 0.08 0.18 0.66 0.07 -0.25 -0.51 7 8 9 A A A Frequencies -- 1516.7677 1516.8491 2249.5646 Red. masses -- 1.0380 1.0379 12.3424 Frc consts -- 1.4069 1.4070 36.7998 IR Inten -- 8.7624 8.7621 118.6076 Raman Activ -- 19.7250 19.7271 60.5743 Depolar (P) -- 0.7500 0.7500 0.2688 Depolar (U) -- 0.8571 0.8571 0.4237 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 0.02 0.00 0.02 0.00 -0.01 0.19 0.29 0.60 2 6 -0.02 0.04 -0.01 0.04 0.01 -0.02 -0.03 -0.04 -0.09 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.19 -0.28 -0.59 4 1 0.58 -0.16 0.15 -0.18 0.45 0.21 -0.06 -0.09 -0.08 5 1 -0.23 -0.04 -0.35 -0.56 -0.24 0.33 -0.06 0.00 -0.12 6 1 -0.02 -0.50 0.43 0.05 -0.43 -0.21 0.02 -0.06 -0.12 10 11 12 A A A Frequencies -- 3066.2078 3140.1550 3140.2187 Red. masses -- 1.0309 1.1054 1.1054 Frc consts -- 5.7103 6.4218 6.4220 IR Inten -- 19.1689 9.5987 9.5966 Raman Activ -- 142.8625 72.9627 72.9610 Depolar (P) -- 0.0008 0.7500 0.7500 Depolar (U) -- 0.0016 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.02 0.04 -0.08 -0.03 0.04 0.05 -0.08 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.21 0.32 -0.44 0.25 0.39 -0.54 0.16 0.20 -0.30 5 1 0.21 -0.54 -0.03 -0.02 0.01 0.01 -0.29 0.76 0.04 6 1 -0.58 -0.01 -0.03 0.69 0.01 0.04 -0.42 -0.03 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 41.02655 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 11.41542 180.29126 180.29128 X 0.27555 0.00752 0.96126 Y 0.41543 0.90084 -0.12613 Z 0.86689 -0.43409 -0.24511 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 7.58744 0.48041 0.48041 Rotational constants (GHZ): 158.09678 10.01014 10.01014 Zero-point vibrational energy 119390.5 (Joules/Mol) 28.53502 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 400.87 400.98 1393.65 1671.63 1671.81 (Kelvin) 2130.85 2182.29 2182.40 3236.62 4411.58 4517.98 4518.07 Zero-point correction= 0.045473 (Hartree/Particle) Thermal correction to Energy= 0.049296 Thermal correction to Enthalpy= 0.050241 Thermal correction to Gibbs Free Energy= 0.021291 Sum of electronic and zero-point Energies= -132.671099 Sum of electronic and thermal Energies= -132.667276 Sum of electronic and thermal Enthalpies= -132.666332 Sum of electronic and thermal Free Energies= -132.695281 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 30.934 10.489 60.929 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.062 Rotational 0.889 2.981 20.545 Vibrational 29.156 4.527 3.322 Vibration 1 0.679 1.713 1.542 Vibration 2 0.679 1.713 1.542 Q Log10(Q) Ln(Q) Total Bot 0.160984D-09 -9.793218 -22.549719 Total V=0 0.132762D+12 11.123075 25.611827 Vib (Bot) 0.226028D-20 -20.645838 -47.538799 Vib (Bot) 1 0.690557D+00 -0.160801 -0.370257 Vib (Bot) 2 0.690346D+00 -0.160933 -0.370563 Vib (V=0) 0.186404D+01 0.270456 0.622747 Vib (V=0) 1 0.135257D+01 0.131158 0.302003 Vib (V=0) 2 0.135239D+01 0.131104 0.301877 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.103289D+08 7.014053 16.150453 Rotational 0.689552D+04 3.838567 8.838627 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000239193 0.000012462 -0.000000206 2 6 -0.000341040 -0.000001317 0.000006524 3 6 0.000016895 -0.000006512 0.000001221 4 1 0.000027287 0.000093319 0.000000209 5 1 0.000031882 -0.000047475 -0.000087627 6 1 0.000025783 -0.000050478 0.000079879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000341040 RMS 0.000106470 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N 0.000239( 1) 0.000012( 7) 0.000000( 13) 2 C -0.000341( 2) -0.000001( 8) 0.000007( 14) 3 C 0.000017( 3) -0.000007( 9) 0.000001( 15) 4 H 0.000027( 4) 0.000093( 10) 0.000000( 16) 5 H 0.000032( 5) -0.000047( 11) -0.000088( 17) 6 H 0.000026( 6) -0.000050( 12) 0.000080( 18) ------------------------------------------------------------------------ Internal Forces: Max 0.000341040 RMS 0.000106470 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. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 1.51241 Y1 -0.00023 0.07571 Z1 0.00008 0.00001 0.07573 X2 -0.27951 0.00000 -0.00001 0.49960 Y2 -0.00001 -0.07021 0.00000 -0.00001 0.57950 Z2 -0.00001 0.00000 -0.07021 0.00001 0.00000 X3 -1.13839 0.00022 -0.00007 -0.00258 0.00001 Y3 0.00024 -0.01806 -0.00001 -0.00001 0.00826 Z3 -0.00007 -0.00001 -0.01809 0.00000 0.00000 X4 -0.03151 -0.03617 0.00001 -0.07251 -0.07481 Y4 -0.00517 0.00865 -0.00001 -0.08019 -0.29440 Z4 0.00000 0.00000 -0.00028 0.00002 0.00009 X5 -0.03151 0.01811 0.03132 -0.07250 0.03744 Y5 0.00258 0.00196 0.00386 0.04014 -0.11166 Z5 0.00449 0.00386 0.00642 0.06943 -0.10560 X6 -0.03150 0.01808 -0.03134 -0.07251 0.03738 Y6 0.00259 0.00196 -0.00386 0.04007 -0.11148 Z6 -0.00448 -0.00386 0.00643 -0.06946 0.10551 Z2 X3 Y3 Z3 X4 Z2 0.57953 X3 0.00000 1.13420 Y3 0.00000 -0.00023 0.00918 Z3 0.00826 0.00007 0.00001 0.00921 X4 0.00003 0.00226 0.00132 0.00000 0.09158 Y4 0.00010 0.00272 -0.00043 0.00000 0.08970 Z4 -0.05064 0.00000 0.00000 0.00085 -0.00003 X5 0.06478 0.00226 -0.00066 -0.00114 0.00509 Y5 -0.10560 -0.00136 0.00053 -0.00056 0.00999 Z5 -0.23339 -0.00236 -0.00056 -0.00012 -0.00169 X6 -0.06480 0.00226 -0.00066 0.00114 0.00508 Y6 0.10550 -0.00136 0.00053 0.00056 0.00999 Z6 -0.23355 0.00236 0.00056 -0.00012 0.00169 Y4 Z4 X5 Y5 Z5 Y4 0.31208 Z4 -0.00010 0.04693 X5 -0.00353 -0.00949 0.09156 Y5 -0.01296 -0.02620 -0.04490 0.11330 Z5 0.00106 0.00158 -0.07767 0.11488 0.24571 X6 -0.00352 0.00950 0.00510 -0.00645 0.00780 Y6 -0.01294 0.02621 -0.00646 0.00883 -0.01364 Z6 -0.00105 0.00156 -0.00780 0.01362 -0.02020 X6 Y6 Z6 X6 0.09157 Y6 -0.04482 0.11310 Z6 0.07770 -0.11477 0.24588 Eigenvalues --- 0.01970 0.01972 0.10116 0.10117 0.10859 Eigenvalues --- 0.14357 0.14360 0.29225 0.63957 0.76186 Eigenvalues --- 0.76190 2.49652 Angle between quadratic step and forces= 45.14 degrees. Linear search not attempted -- first point. TrRot= 0.000048 0.000006 0.000003 0.000008 0.000004 0.000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.58782 0.00024 0.00000 0.00030 0.00035 -0.58747 Y1 -0.00014 0.00001 0.00000 0.00028 0.00028 0.00014 Z1 -0.00001 0.00000 0.00000 -0.00005 -0.00004 -0.00005 X2 2.09671 -0.00034 0.00000 -0.00047 -0.00042 2.09629 Y2 -0.00013 0.00000 0.00000 0.00001 0.00005 -0.00008 Z2 0.00004 0.00001 0.00000 0.00000 -0.00001 0.00004 X3 -2.81259 0.00002 0.00000 0.00032 0.00037 -2.81222 Y3 0.00035 -0.00001 0.00000 -0.00023 -0.00027 0.00008 Z3 -0.00006 0.00000 0.00000 0.00005 0.00006 0.00000 X4 2.80332 0.00003 0.00000 0.00006 0.00008 2.80340 Y4 1.94297 0.00009 0.00000 0.00015 0.00020 1.94316 Z4 -0.00065 0.00000 0.00000 -0.00001 -0.00002 -0.00066 X5 2.80334 0.00003 0.00000 -0.00019 -0.00013 2.80321 Y5 -0.97228 -0.00005 0.00000 -0.00017 -0.00012 -0.97240 Z5 -1.68236 -0.00009 0.00000 -0.00018 -0.00019 -1.68255 X6 2.80333 0.00003 0.00000 -0.00032 -0.00025 2.80308 Y6 -0.97106 -0.00005 0.00000 -0.00019 -0.00014 -0.97120 Z6 1.68317 0.00008 0.00000 0.00020 0.00019 1.68336 Item Value Threshold Converged? Maximum Force 0.000341 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.000421 0.001800 YES RMS Displacement 0.000214 0.001200 YES Predicted change in Energy=-1.470893D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C2H3N1|PCUSER|17-Dec-2010|0||# B3LYP /6-31G* POP=FULL GFPRINT FREQ=RAMAN||Methyl isocyanide||0,1|N,-0.31106 27248,-0.0000735496,-0.0000046961|C,1.1095337854,-0.0000684458,0.00002 35914|C,-1.4883569493,0.0001867884,-0.0000326544|H,1.4834543453,1.0281 738034,-0.0003422572|H,1.483463882,-0.5145073541,-0.8902655256|H,1.483 4598289,-0.513861657,0.8906950342||Version=x86-Win32-G03RevB.04|State= 1-A|HF=-132.716572|RMSD=5.862e-009|RMSF=1.065e-004|Dipole=1.4268694,-0 .0000946,0.0000337|DipoleDeriv=-1.1064454,0.0002123,0.0000072,0.000269 1,-0.1481485,-0.0000083,-0.0000231,0.0000028,-0.1481463,0.6026727,-0.0 00007,0.000014,-0.0000896,0.2947578,-0.0000151,-0.0000099,0.000012,0.2 947455,0.5925816,-0.0002381,-0.0000002,-0.0002159,-0.1969732,-0.000005 7,0.0000417,-0.0000046,-0.1969763,-0.0296244,-0.0091422,0.000002,-0.06 49603,-0.0607813,0.0000564,0.0000144,0.0000619,0.094351,-0.0295796,0.0 046066,0.0079085,0.0325291,0.0555323,-0.0671865,0.0562667,-0.0672153,- 0.0219344,-0.0296049,0.0045684,-0.0079315,0.0324676,0.055613,0.0671591 ,-0.0562897,0.0671433,-0.0220395|Polar=35.3719979,-0.0023841,18.734561 1,0.0005,0.000011,18.7345899|PolarDeriv=19.1558441,-0.0017725,0.890986 8,0.000412,0.0000739,0.8908272,-0.0016543,2.2154412,0.1929204,0.000047 5,-0.0001717,-0.1957877,0.0000734,0.0000254,-0.0002081,2.2154325,-0.19 67145,0.0001576,-8.7249128,-0.0001534,-2.5233702,-0.0000306,-0.0000971 ,-2.5233074,-0.0005716,-4.516101,-3.1976999,-0.0000558,0.0034175,3.198 4178,0.0002381,0.000012,0.0035103,-4.5160332,3.1987918,-0.0036039,-21. 2760432,0.0019465,-0.7753092,-0.0003899,-0.0000678,-0.7751713,0.001750 9,-5.3177856,0.0127977,-0.0000065,-0.0001089,-0.0101379,-0.0001866,0.0 000025,0.0000269,-5.317665,-0.00928,-0.0001102,3.6149539,3.0552781,1.3 305616,-0.0010683,-0.0003691,0.2745485,2.8542155,3.2914751,6.8525194,- 0.0005053,-0.0018605,0.0649144,-0.0009524,-0.0005365,-0.0014373,1.7874 625,1.3988941,-0.0009641,3.615062,-1.5286226,0.5389476,-2.6452954,0.45 74835,1.0661883,-1.427788,2.163972,-1.9320957,0.6514403,-2.0760065,-1. 5290314,-2.4708509,0.651558,-0.9210183,2.9148831,-2.1965872,-5.0685027 ,3.615096,-1.5266762,0.5381834,2.6463722,-0.4570233,1.0669147,-1.42595 25,2.1629983,-1.9284419,-0.6509202,2.0747301,-1.5283753,2.4716784,-0.6 510613,0.9191265,2.9159201,-2.1951041,5.0730233|HyperPolar=-40.6649393 ,0.0099608,23.3988432,19.1168417,-0.000704,0.00014,-0.020164,23.398187 3,-19.1229474,0.0221254|PG=C01 [X(C2H3N1)]|NImag=0||1.51240974,-0.0002 2553,0.07570732,0.00008158,0.00001205,0.07573401,-0.27951265,-0.000000 13,-0.00000591,0.49960391,-0.00000696,-0.07021148,-0.00000075,-0.00001 299,0.57949596,-0.00001390,0.00000430,-0.07021426,0.00000960,0.0000011 1,0.57953002,-1.13839011,0.00021583,-0.00007197,-0.00257827,0.00001354 ,0.00000038,1.13419543,0.00023683,-0.01806003,-0.00000981,-0.00000677, 0.00825619,0.00000060,-0.00022789,0.00918275,-0.00006976,-0.00001028,- 0.01808771,-0.00000177,0.00000037,0.00826114,0.00007203,0.00000845,0.0 0921081,-0.03150517,-0.03617273,0.00000761,-0.07250971,-0.07481369,0.0 0002923,0.00225936,0.00131553,-0.00000063,0.09158050,-0.00517496,0.008 64746,-0.00000573,-0.08019231,-0.29439796,0.00009591,0.00272320,-0.000 43459,0.00000095,0.08970006,0.31208167,-0.00000090,-0.00000124,-0.0002 7838,0.00002460,0.00009199,-0.05063851,0.00000014,0.00000128,0.0008494 7,-0.00003038,-0.00010024,0.04692640,-0.03150534,0.01810737,0.03132434 ,-0.07249545,0.03743747,0.06477761,0.00225695,-0.00065875,-0.00114194, 0.00509007,-0.00353274,-0.00948962,0.09155798,0.00258487,0.00195900,0. 00385998,0.04014306,-0.11165924,-0.10560033,-0.00136414,0.00052818,-0. 00055569,0.00998561,-0.01295935,-0.02620050,-0.04489764,0.11329698,0.0 0448670,0.00385762,0.00641928,0.06942940,-0.10560425,-0.23339294,-0.00 235841,-0.00055618,-0.00011646,-0.00169432,0.00105900,0.00157891,-0.07 766833,0.11487984,0.24571435,-0.03149648,0.01807518,-0.03133565,-0.072 50784,0.03738263,-0.06480292,0.00225663,-0.00065895,0.00114206,0.00508 495,-0.00352325,0.00949615,0.00509578,-0.00645175,0.00780497,0.0915669 6,0.00258575,0.00195773,-0.00385575,0.04006915,-0.11148347,0.10549840, -0.00136054,0.00052750,0.00055620,0.00998522,-0.01293723,0.02620871,-0 .00645571,0.00883443,-0.01363602,-0.04482386,0.11310103,-0.00448372,-0 .00386245,0.00642707,-0.06945593,0.10551153,-0.23354545,0.00235782,0.0 0055566,-0.00011725,0.00168849,-0.00104989,0.00156211,-0.00780206,0.01 361670,-0.02020314,0.07769540,-0.11477154,0.24587666||-0.00023919,-0.0 0001246,0.00000021,0.00034104,0.00000132,-0.00000652,-0.00001689,0.000 00651,-0.00000122,-0.00002729,-0.00009332,-0.00000021,-0.00003188,0.00 004747,0.00008763,-0.00002578,0.00005048,-0.00007988|||@ GOD GAVE US TWO ENDS... ONE TO SIT ON... AND THE OTHER TO THINK WITH... YOUR SUCCESS DEPENDS UPON WHICH END YOU USE THE MOST... IT'S A CASE OF HEADS YOU WIN TAILS YOU LOSE. SOURCE UNKNOWN(IT'S JUST AS WELL.) Job cpu time: 0 days 0 hours 3 minutes 18.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 00:44:20 2010.