Entering Gaussian System, Link 0=g03 Input=b0001.gjf Output=b0001.log Initial command: l1.exe .\gxx.inp b0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3040. 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 15-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; ----------- Cyclobutane ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.77874 -0.00002 -0.77864 C -0.77864 0.00006 0.77874 C 0.77874 -0.00001 0.77865 C 0.77864 -0.00003 -0.77875 H -1.23554 0.88388 -1.2356 H -1.23553 -0.88397 -1.23554 H -1.23563 -0.8838 1.2356 H -1.23552 0.88406 1.23547 H 1.23549 -0.88397 1.23557 H 1.23557 0.8839 1.23557 H 1.23558 0.88389 -1.23556 H 1.23554 -0.88399 -1.23551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.778741 -0.000024 -0.778638 2 6 0 -0.778643 0.000064 0.778737 3 6 0 0.778744 -0.000012 0.778647 4 6 0 0.778645 -0.000028 -0.778746 5 1 0 -1.235541 0.883884 -1.235604 6 1 0 -1.235532 -0.883974 -1.235537 7 1 0 -1.235625 -0.883802 1.235598 8 1 0 -1.235516 0.884056 1.235472 9 1 0 1.235489 -0.883970 1.235569 10 1 0 1.235570 0.883903 1.235566 11 1 0 1.235584 0.883886 -1.235556 12 1 0 1.235544 -0.883987 -1.235510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557375 0.000000 3 C 2.202475 1.557386 0.000000 4 C 1.557386 2.202475 1.557393 0.000000 5 H 1.094887 2.246656 2.982586 2.246545 0.000000 6 H 1.094889 2.246680 2.982555 2.246537 1.767858 7 H 2.246543 1.094886 2.246680 2.982604 3.038347 8 H 2.246527 1.094890 2.246666 2.982537 2.471076 9 H 2.982535 2.246539 1.094886 2.246670 3.916374 10 H 2.982582 2.246534 1.094885 2.246679 3.494720 11 H 2.246682 2.982553 2.246552 1.094885 2.471125 12 H 2.246657 2.982564 2.246532 1.094886 3.038359 6 7 8 9 10 6 H 0.000000 7 H 2.471136 0.000000 8 H 3.038391 1.767858 0.000000 9 H 3.494611 2.471114 3.038385 0.000000 10 H 3.916387 3.038353 2.471086 1.767873 0.000000 11 H 3.038378 3.916401 3.494612 3.038384 2.471122 12 H 2.471076 3.494718 3.916359 2.471079 3.038364 11 12 11 H 0.000000 12 H 1.767873 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry C4H8 Framework group C1[X(C4H8)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000135 0.778741 0.778638 2 6 0 -0.000111 0.778643 -0.778737 3 6 0 0.000171 -0.778744 -0.778647 4 6 0 0.000075 -0.778645 0.778746 5 1 0 -0.884136 1.235424 1.235540 6 1 0 0.883722 1.235649 1.235601 7 1 0 0.883727 1.235742 -1.235535 8 1 0 -0.884131 1.235399 -1.235536 9 1 0 0.884222 -1.235372 -1.235506 10 1 0 -0.883652 -1.235686 -1.235630 11 1 0 -0.883812 -1.235701 1.235492 12 1 0 0.884061 -1.235428 1.235574 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5920124 10.5920003 6.1016014 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -0.000254581954 1.471608100476 1.471412822200 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -0.000254581954 1.471608100476 1.471412822200 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -0.000254581954 1.471608100476 1.471412822200 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.000254581954 1.471608100476 1.471412822200 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -0.000209904784 1.471421248537 -1.471599220833 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 -0.000209904784 1.471421248537 -1.471599220833 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 -0.000209904784 1.471421248537 -1.471599220833 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -0.000209904784 1.471421248537 -1.471599220833 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 0.000323143767 -1.471612146338 -1.471430261857 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 0.000323143767 -1.471612146338 -1.471430261857 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 0.000323143767 -1.471612146338 -1.471430261857 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 0.000323143767 -1.471612146338 -1.471430261857 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 0.000140800457 -1.471425763121 1.471616463338 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 0.000140800457 -1.471425763121 1.471616463338 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 0.000140800457 -1.471425763121 1.471616463338 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 0.000140800457 -1.471425763121 1.471616463338 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -1.670774675563 2.334612657421 2.334832899119 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -1.670774675563 2.334612657421 2.334832899119 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 1.669992477319 2.335037655617 2.334946591271 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 1.669992477319 2.335037655617 2.334946591271 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 1.670002464575 2.335213829966 -2.334822749312 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 1.670002464575 2.335213829966 -2.334822749312 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -1.670765230172 2.334566487333 -2.334824255608 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -1.670765230172 2.334566487333 -2.334824255608 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 1.670936853286 -2.334514417019 -2.334767544260 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 1.670936853286 -2.334514417019 -2.334767544260 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 -1.669859666678 -2.335109049603 -2.335001759545 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 28 S 1 bf 72 - 72 -1.669859666678 -2.335109049603 -2.335001759545 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 29 S 3 bf 73 - 73 -1.670162414001 -2.335135906637 2.334742329496 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 30 S 1 bf 74 - 74 -1.670162414001 -2.335135906637 2.334742329496 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 31 S 3 bf 75 - 75 1.670633446314 -2.334619894401 2.334895671749 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 32 S 1 bf 76 - 76 1.670633446314 -2.334619894401 2.334895671749 0.1612777588D+00 0.1000000000D+01 There are 76 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. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 126.0060848360 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 5071026. 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) = -157.211854453 A.U. after 11 cycles Convg = 0.5419D-09 -V/T = 2.0103 S**2 = 0.0000 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 76 NOA= 16 NOB= 16 NVA= 60 NVB= 60 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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= 4714294. There are 39 degrees of freedom in the 1st order CPHF. 36 vectors were produced by pass 0. AX will form 36 AO Fock derivatives at one time. 36 vectors were produced by pass 1. 36 vectors were produced by pass 2. 36 vectors were produced by pass 3. 36 vectors were produced by pass 4. 14 vectors were produced by pass 5. 2 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.01D-15 Conv= 1.00D-12. Inverted reduced A of dimension 196 with in-core refinement. Isotropic polarizability for W= 0.000000 39.87 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17419 -10.17402 -10.17402 -10.17384 -0.82295 Alpha occ. eigenvalues -- -0.64998 -0.64998 -0.53274 -0.47403 -0.46505 Alpha occ. eigenvalues -- -0.37972 -0.37972 -0.34649 -0.30515 -0.29505 Alpha occ. eigenvalues -- -0.29505 Alpha virt. eigenvalues -- 0.09484 0.09517 0.13340 0.13340 0.18719 Alpha virt. eigenvalues -- 0.18719 0.19442 0.19954 0.19954 0.26286 Alpha virt. eigenvalues -- 0.27061 0.38018 0.51071 0.51320 0.55552 Alpha virt. eigenvalues -- 0.58189 0.58189 0.63850 0.63850 0.69607 Alpha virt. eigenvalues -- 0.72228 0.72228 0.76322 0.77875 0.84916 Alpha virt. eigenvalues -- 0.87352 0.87352 0.88233 0.94139 0.94139 Alpha virt. eigenvalues -- 0.96669 0.99405 1.29134 1.29219 1.29219 Alpha virt. eigenvalues -- 1.35854 1.58808 1.70796 1.91123 1.91123 Alpha virt. eigenvalues -- 1.93749 1.97481 1.97724 1.97724 2.02130 Alpha virt. eigenvalues -- 2.04206 2.04206 2.14811 2.28651 2.28652 Alpha virt. eigenvalues -- 2.38479 2.51908 2.51908 2.64315 2.71760 Alpha virt. eigenvalues -- 2.84995 4.08688 4.32334 4.32334 4.70217 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.17419 -10.17402 -10.17402 -10.17384 -0.82295 1 1 C 1S 0.49567 0.40833 -0.57121 -0.49745 -0.10717 2 2S 0.02462 0.02056 -0.02877 -0.02559 0.20195 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 4 2PY -0.00001 -0.00008 0.00002 0.00007 -0.05461 5 2PZ -0.00001 0.00001 0.00008 0.00007 -0.05460 6 3S -0.00456 -0.00731 0.01021 0.01834 0.14804 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00026 0.00163 0.00028 -0.00292 -0.00857 9 3PZ -0.00026 -0.00079 -0.00145 -0.00292 -0.00856 10 4XX -0.00452 -0.00362 0.00506 0.00421 -0.00386 11 4YY -0.00485 -0.00358 0.00533 0.00411 0.00276 12 4ZZ -0.00485 -0.00388 0.00511 0.00411 0.00276 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 0.00006 0.00000 0.00000 -0.00009 0.00678 16 2 C 1S 0.49563 0.57242 0.40662 0.49749 -0.10717 17 2S 0.02462 0.02883 0.02048 0.02560 0.20195 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 19 2PY -0.00001 -0.00008 0.00001 -0.00007 -0.05460 20 2PZ 0.00001 0.00002 0.00008 0.00007 0.05461 21 3S -0.00456 -0.01024 -0.00727 -0.01834 0.14804 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY -0.00026 0.00145 -0.00079 0.00292 -0.00856 24 3PZ 0.00026 0.00027 -0.00163 -0.00292 0.00857 25 4XX -0.00452 -0.00507 -0.00360 -0.00421 -0.00386 26 4YY -0.00485 -0.00512 -0.00387 -0.00411 0.00276 27 4ZZ -0.00485 -0.00534 -0.00356 -0.00411 0.00276 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 -0.00006 0.00000 0.00000 -0.00009 -0.00678 31 3 C 1S 0.49708 -0.40661 0.57250 -0.49597 -0.10717 32 2S 0.02470 -0.02048 0.02883 -0.02552 0.20195 33 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 34 2PY 0.00001 -0.00008 0.00002 -0.00007 0.05461 35 2PZ 0.00001 0.00001 0.00008 -0.00007 0.05460 36 3S -0.00458 0.00728 -0.01026 0.01831 0.14804 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00026 0.00163 0.00027 0.00292 0.00857 39 3PZ 0.00026 -0.00079 -0.00146 0.00292 0.00856 40 4XX -0.00453 0.00360 -0.00507 0.00419 -0.00386 41 4YY -0.00486 0.00356 -0.00534 0.00410 0.00276 42 4ZZ -0.00486 0.00387 -0.00512 0.00410 0.00276 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 0.00006 0.00000 0.00000 -0.00009 0.00678 46 4 C 1S 0.49712 -0.57128 -0.40832 0.49593 -0.10717 47 2S 0.02470 -0.02877 -0.02056 0.02552 0.20195 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00001 -0.00008 0.00001 0.00007 0.05460 50 2PZ -0.00001 0.00002 0.00008 -0.00007 -0.05461 51 3S -0.00458 0.01024 0.00732 -0.01831 0.14804 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00026 0.00146 -0.00079 -0.00292 0.00856 54 3PZ -0.00026 0.00027 -0.00164 0.00292 -0.00857 55 4XX -0.00453 0.00506 0.00362 -0.00419 -0.00386 56 4YY -0.00486 0.00511 0.00388 -0.00410 0.00276 57 4ZZ -0.00486 0.00533 0.00358 -0.00410 0.00276 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ -0.00006 0.00000 0.00000 -0.00009 -0.00678 61 5 H 1S -0.00024 -0.00002 0.00003 -0.00031 0.04695 62 2S 0.00125 0.00111 -0.00156 -0.00139 0.00578 63 6 H 1S -0.00024 -0.00002 0.00003 -0.00031 0.04695 64 2S 0.00125 0.00111 -0.00156 -0.00139 0.00578 65 7 H 1S -0.00024 -0.00003 -0.00002 0.00031 0.04695 66 2S 0.00125 0.00156 0.00111 0.00139 0.00578 67 8 H 1S -0.00024 -0.00003 -0.00002 0.00031 0.04695 68 2S 0.00125 0.00156 0.00111 0.00139 0.00578 69 9 H 1S -0.00024 0.00002 -0.00003 -0.00031 0.04695 70 2S 0.00126 -0.00111 0.00156 -0.00139 0.00578 71 10 H 1S -0.00024 0.00002 -0.00003 -0.00031 0.04695 72 2S 0.00126 -0.00111 0.00156 -0.00139 0.00578 73 11 H 1S -0.00024 0.00003 0.00002 0.00031 0.04695 74 2S 0.00126 -0.00156 -0.00111 0.00138 0.00578 75 12 H 1S -0.00024 0.00003 0.00002 0.00031 0.04695 76 2S 0.00126 -0.00156 -0.00111 0.00139 0.00578 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.64998 -0.64998 -0.53274 -0.47403 -0.46505 1 1 C 1S 0.10049 -0.09812 -0.08386 0.00000 0.00679 2 2S -0.19674 0.19210 0.17319 -0.00001 -0.00861 3 2PX 0.00001 0.00000 -0.00001 0.22577 0.00003 4 2PY -0.08678 -0.03679 0.09154 0.00003 -0.18240 5 2PZ 0.03471 0.08766 0.09158 0.00000 -0.18240 6 3S -0.19144 0.18692 0.16376 0.00000 -0.02084 7 3PX 0.00000 0.00000 0.00000 0.09646 0.00001 8 3PY -0.02087 -0.00908 0.04428 0.00001 -0.06562 9 3PZ 0.00858 0.02109 0.04430 0.00000 -0.06562 10 4XX -0.00349 0.00341 0.00920 0.00000 -0.01243 11 4YY 0.01233 0.00563 -0.00800 0.00000 0.00424 12 4ZZ -0.00533 -0.01245 -0.00800 0.00000 0.00424 13 4XY 0.00000 0.00000 0.00000 0.00188 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00189 0.00000 15 4YZ -0.00220 0.00214 0.00847 0.00000 0.00840 16 2 C 1S 0.09812 0.10049 0.08386 0.00000 0.00679 17 2S -0.19210 -0.19674 -0.17319 0.00001 -0.00861 18 2PX 0.00002 -0.00001 0.00002 0.22577 0.00002 19 2PY -0.08766 0.03471 -0.09158 0.00005 -0.18240 20 2PZ -0.03679 0.08678 0.09154 0.00000 0.18241 21 3S -0.18692 -0.19144 -0.16376 0.00001 -0.02084 22 3PX 0.00000 0.00000 0.00001 0.09646 0.00001 23 3PY -0.02109 0.00858 -0.04430 0.00002 -0.06562 24 3PZ -0.00908 0.02087 0.04428 0.00000 0.06562 25 4XX -0.00341 -0.00349 -0.00920 0.00000 -0.01243 26 4YY 0.01245 -0.00533 0.00800 0.00000 0.00424 27 4ZZ -0.00563 0.01233 0.00800 0.00000 0.00424 28 4XY 0.00000 0.00000 0.00000 0.00189 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00188 0.00000 30 4YZ 0.00214 0.00220 0.00847 0.00000 -0.00840 31 3 C 1S -0.10049 0.09812 -0.08386 0.00000 0.00679 32 2S 0.19674 -0.19210 0.17319 -0.00001 -0.00861 33 2PX 0.00001 0.00000 0.00003 0.22577 -0.00004 34 2PY -0.08677 -0.03679 -0.09154 0.00004 0.18240 35 2PZ 0.03471 0.08765 -0.09158 0.00002 0.18239 36 3S 0.19144 -0.18692 0.16376 0.00000 -0.02084 37 3PX 0.00000 0.00000 0.00001 0.09647 -0.00001 38 3PY -0.02087 -0.00908 -0.04428 0.00002 0.06562 39 3PZ 0.00858 0.02109 -0.04430 0.00001 0.06562 40 4XX 0.00349 -0.00341 0.00920 0.00000 -0.01243 41 4YY -0.01233 -0.00562 -0.00800 0.00000 0.00424 42 4ZZ 0.00533 0.01245 -0.00800 0.00000 0.00424 43 4XY 0.00000 0.00000 0.00000 -0.00188 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00189 0.00000 45 4YZ 0.00220 -0.00214 0.00847 0.00000 0.00840 46 4 C 1S -0.09812 -0.10049 0.08386 0.00000 0.00679 47 2S 0.19210 0.19674 -0.17319 0.00000 -0.00861 48 2PX 0.00002 -0.00001 0.00000 0.22577 -0.00002 49 2PY -0.08765 0.03471 0.09158 0.00003 0.18239 50 2PZ -0.03679 0.08677 -0.09154 0.00001 -0.18240 51 3S 0.18692 0.19144 -0.16376 0.00000 -0.02084 52 3PX 0.00000 0.00000 0.00000 0.09647 -0.00001 53 3PY -0.02109 0.00858 0.04430 0.00001 0.06562 54 3PZ -0.00908 0.02087 -0.04428 0.00001 -0.06562 55 4XX 0.00341 0.00349 -0.00920 0.00000 -0.01243 56 4YY -0.01245 0.00533 0.00800 0.00000 0.00424 57 4ZZ 0.00562 -0.01233 0.00800 0.00000 0.00424 58 4XY 0.00000 0.00000 0.00000 -0.00189 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00188 0.00000 60 4YZ -0.00214 -0.00220 0.00847 0.00000 -0.00840 61 5 H 1S -0.08087 0.07898 0.10958 -0.09868 -0.09025 62 2S -0.02882 0.02815 0.05270 -0.06722 -0.06903 63 6 H 1S -0.08087 0.07898 0.10959 0.09867 -0.09024 64 2S -0.02882 0.02815 0.05271 0.06722 -0.06903 65 7 H 1S -0.07898 -0.08087 -0.10958 0.09868 -0.09025 66 2S -0.02815 -0.02882 -0.05271 0.06722 -0.06903 67 8 H 1S -0.07898 -0.08087 -0.10958 -0.09867 -0.09024 68 2S -0.02815 -0.02882 -0.05271 -0.06722 -0.06903 69 9 H 1S 0.08087 -0.07898 0.10958 0.09867 -0.09024 70 2S 0.02882 -0.02815 0.05271 0.06722 -0.06903 71 10 H 1S 0.08087 -0.07898 0.10958 -0.09868 -0.09025 72 2S 0.02882 -0.02815 0.05270 -0.06722 -0.06903 73 11 H 1S 0.07898 0.08087 -0.10959 -0.09867 -0.09024 74 2S 0.02815 0.02882 -0.05271 -0.06722 -0.06903 75 12 H 1S 0.07898 0.08087 -0.10958 0.09868 -0.09024 76 2S 0.02815 0.02882 -0.05270 0.06722 -0.06903 11 12 13 14 15 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.37972 -0.37972 -0.34649 -0.30515 -0.29505 1 1 C 1S 0.00000 0.00000 -0.00002 0.00000 0.02382 2 2S 0.00000 0.00000 0.00004 0.00000 -0.05140 3 2PX 0.22481 -0.22707 -0.00001 0.22440 -0.00001 4 2PY 0.00003 -0.00002 0.21710 0.00006 0.03119 5 2PZ 0.00001 -0.00002 -0.21711 0.00000 0.30226 6 3S 0.00000 0.00000 0.00003 -0.00001 -0.09856 7 3PX 0.10694 -0.10800 0.00000 0.09275 -0.00001 8 3PY 0.00001 -0.00001 0.11117 0.00003 0.02057 9 3PZ 0.00001 -0.00001 -0.11115 0.00000 0.15907 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00958 11 4YY 0.00000 0.00000 -0.00817 0.00000 0.00725 12 4ZZ 0.00000 0.00000 0.00817 0.00000 -0.01112 13 4XY 0.01563 -0.00384 0.00000 0.01510 0.00000 14 4XZ 0.00368 -0.01567 0.00000 0.01511 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.01243 16 2 C 1S 0.00000 0.00000 0.00001 0.00000 0.02272 17 2S 0.00000 0.00000 -0.00003 0.00001 -0.04903 18 2PX 0.22708 0.22480 -0.00004 -0.22440 0.00000 19 2PY 0.00002 0.00005 0.21709 -0.00007 0.01708 20 2PZ 0.00000 0.00002 0.21711 0.00001 -0.30113 21 3S 0.00000 0.00000 -0.00003 0.00001 -0.09400 22 3PX 0.10801 0.10693 -0.00002 -0.09275 0.00000 23 3PY 0.00001 0.00002 0.11115 -0.00003 0.01314 24 3PZ 0.00000 0.00001 0.11118 0.00001 -0.15828 25 4XX -0.00001 0.00000 0.00000 0.00000 0.00914 26 4YY 0.00001 0.00000 -0.00817 0.00000 0.00777 27 4ZZ 0.00000 0.00000 0.00817 0.00000 -0.01148 28 4XY 0.01567 0.00368 0.00000 -0.01511 0.00000 29 4XZ -0.00384 -0.01563 0.00000 0.01510 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01187 31 3 C 1S 0.00000 0.00000 -0.00001 0.00000 -0.02382 32 2S 0.00000 0.00000 0.00003 0.00000 0.05140 33 2PX -0.22480 0.22708 0.00001 0.22439 -0.00001 34 2PY -0.00002 0.00003 -0.21710 0.00006 0.03118 35 2PZ -0.00002 0.00001 0.21708 0.00001 0.30228 36 3S 0.00000 0.00000 0.00003 0.00000 0.09856 37 3PX -0.10693 0.10801 0.00000 0.09274 -0.00001 38 3PY -0.00001 0.00002 -0.11117 0.00003 0.02056 39 3PZ -0.00001 0.00001 0.11114 0.00000 0.15908 40 4XX -0.00001 0.00000 0.00000 0.00001 -0.00958 41 4YY 0.00001 0.00000 -0.00817 0.00000 -0.00725 42 4ZZ 0.00000 0.00000 0.00817 0.00000 0.01112 43 4XY 0.01563 -0.00384 0.00000 -0.01510 0.00000 44 4XZ 0.00368 -0.01567 0.00000 -0.01511 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01243 46 4 C 1S 0.00000 0.00000 0.00002 0.00000 -0.02272 47 2S 0.00000 0.00000 -0.00003 -0.00001 0.04902 48 2PX -0.22707 -0.22481 0.00005 -0.22439 0.00000 49 2PY -0.00003 -0.00004 -0.21710 -0.00007 0.01706 50 2PZ -0.00001 -0.00001 -0.21709 0.00000 -0.30115 51 3S 0.00000 0.00000 -0.00003 -0.00002 0.09400 52 3PX -0.10800 -0.10694 0.00002 -0.09274 0.00000 53 3PY -0.00001 -0.00002 -0.11115 -0.00003 0.01313 54 3PZ 0.00000 -0.00001 -0.11117 0.00000 -0.15830 55 4XX 0.00000 0.00000 0.00000 0.00000 -0.00914 56 4YY 0.00000 0.00000 -0.00817 0.00000 -0.00777 57 4ZZ 0.00000 0.00000 0.00817 0.00000 0.01148 58 4XY 0.01567 0.00368 0.00000 0.01511 0.00000 59 4XZ -0.00384 -0.01563 0.00000 -0.01510 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.01187 61 5 H 1S -0.12120 0.12243 -0.00001 -0.14380 0.07975 62 2S -0.10617 0.10725 -0.00001 -0.15408 0.09046 63 6 H 1S 0.12120 -0.12243 0.00001 0.14382 0.07974 64 2S 0.10617 -0.10725 0.00001 0.15410 0.09045 65 7 H 1S 0.12243 0.12119 -0.00001 -0.14381 0.07611 66 2S 0.10725 0.10616 -0.00001 -0.15410 0.08633 67 8 H 1S -0.12244 -0.12120 -0.00001 0.14380 0.07610 68 2S -0.10726 -0.10617 -0.00001 0.15408 0.08633 69 9 H 1S -0.12120 0.12244 0.00000 0.14380 -0.07974 70 2S -0.10617 0.10726 0.00000 0.15408 -0.09045 71 10 H 1S 0.12120 -0.12244 0.00002 -0.14380 -0.07976 72 2S 0.10616 -0.10726 0.00002 -0.15408 -0.09047 73 11 H 1S 0.12243 0.12121 0.00000 0.14381 -0.07610 74 2S 0.10725 0.10617 0.00000 0.15409 -0.08632 75 12 H 1S -0.12243 -0.12120 0.00000 -0.14379 -0.07611 76 2S -0.10725 -0.10617 0.00000 -0.15407 -0.08634 16 17 18 19 20 (A)--O (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- -0.29505 0.09484 0.09517 0.13340 0.13340 1 1 C 1S -0.02272 -0.05760 0.00001 -0.08430 -0.09189 2 2S 0.04903 0.09169 -0.00001 0.09179 0.10005 3 2PX 0.00007 0.00001 0.17400 0.00001 -0.00001 4 2PY -0.30114 0.07856 0.00001 -0.10582 0.08193 5 2PZ -0.01707 0.07853 -0.00001 0.09064 -0.09832 6 3S 0.09400 0.89647 -0.00009 1.30370 1.42114 7 3PX 0.00003 0.00002 0.42618 0.00005 -0.00003 8 3PY -0.15829 0.26845 0.00001 -0.48486 0.30447 9 3PZ -0.01314 0.26860 -0.00005 0.34483 -0.45671 10 4XX -0.00914 -0.01174 0.00001 -0.00137 -0.00149 11 4YY 0.01148 0.00345 0.00000 -0.02094 0.00138 12 4ZZ -0.00777 0.00345 0.00000 0.00316 -0.02075 13 4XY 0.00000 0.00000 -0.01831 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.01830 0.00000 0.00000 15 4YZ -0.01187 -0.00271 0.00000 0.00843 0.00918 16 2 C 1S 0.02382 -0.05760 0.00001 -0.09189 0.08430 17 2S -0.05140 0.09169 -0.00002 0.10005 -0.09179 18 2PX -0.00007 0.00000 0.17400 0.00002 0.00001 19 2PY 0.30227 0.07853 0.00002 -0.09833 -0.09063 20 2PZ -0.03118 -0.07855 0.00001 -0.08194 -0.10581 21 3S -0.09856 0.89647 -0.00021 1.42114 -1.30370 22 3PX -0.00004 -0.00002 0.42618 0.00010 0.00005 23 3PY 0.15908 0.26860 0.00006 -0.45673 -0.34483 24 3PZ -0.02056 -0.26845 0.00002 -0.30447 -0.48484 25 4XX 0.00958 -0.01174 0.00001 -0.00149 0.00137 26 4YY -0.01112 0.00345 -0.00001 -0.02075 -0.00316 27 4ZZ 0.00725 0.00345 0.00000 0.00138 0.02094 28 4XY 0.00000 -0.00001 -0.01830 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01831 0.00000 0.00000 30 4YZ -0.01243 0.00271 0.00000 -0.00918 0.00843 31 3 C 1S 0.02272 -0.05761 0.00001 0.08430 0.09189 32 2S -0.04902 0.09170 -0.00001 -0.09179 -0.10005 33 2PX 0.00007 0.00005 0.17399 0.00002 -0.00001 34 2PY -0.30114 -0.07855 0.00004 -0.10582 0.08194 35 2PZ -0.01707 -0.07853 0.00002 0.09063 -0.09833 36 3S -0.09400 0.89649 -0.00010 -1.30369 -1.42113 37 3PX 0.00004 0.00014 0.42617 0.00007 -0.00003 38 3PY -0.15829 -0.26844 0.00014 -0.48487 0.30447 39 3PZ -0.01314 -0.26860 0.00007 0.34482 -0.45674 40 4XX 0.00914 -0.01174 -0.00001 0.00137 0.00149 41 4YY -0.01148 0.00345 0.00000 0.02094 -0.00138 42 4ZZ 0.00777 0.00345 0.00000 -0.00316 0.02075 43 4XY 0.00000 0.00000 0.01831 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.01830 0.00000 0.00000 45 4YZ 0.01187 -0.00271 0.00000 -0.00843 -0.00918 46 4 C 1S -0.02382 -0.05761 0.00001 0.09189 -0.08430 47 2S 0.05140 0.09170 -0.00001 -0.10005 0.09179 48 2PX -0.00007 0.00004 0.17399 0.00002 0.00001 49 2PY 0.30227 -0.07852 0.00004 -0.09833 -0.09064 50 2PZ -0.03119 0.07855 0.00000 -0.08193 -0.10582 51 3S 0.09856 0.89649 -0.00011 -1.42112 1.30370 52 3PX -0.00004 0.00010 0.42617 0.00009 0.00007 53 3PY 0.15908 -0.26859 0.00009 -0.45674 -0.34483 54 3PZ -0.02056 0.26844 -0.00001 -0.30446 -0.48487 55 4XX -0.00958 -0.01174 0.00000 0.00149 -0.00137 56 4YY 0.01112 0.00345 0.00000 0.02075 0.00316 57 4ZZ -0.00725 0.00345 0.00000 -0.00138 -0.02094 58 4XY 0.00000 0.00000 0.01830 0.00000 0.00000 59 4XZ 0.00000 0.00000 -0.01831 0.00000 0.00000 60 4YZ 0.01243 0.00271 0.00000 0.00918 -0.00843 61 5 H 1S -0.07612 -0.02451 0.07200 0.00623 0.00674 62 2S -0.08635 -0.64755 0.62288 -0.43706 -0.47662 63 6 H 1S -0.07608 -0.02453 -0.07199 0.00622 0.00674 64 2S -0.08631 -0.64772 -0.62270 -0.43707 -0.47662 65 7 H 1S 0.07974 -0.02453 -0.07199 0.00675 -0.00622 66 2S 0.09045 -0.64770 -0.62267 -0.47663 0.43709 67 8 H 1S 0.07975 -0.02451 0.07200 0.00674 -0.00622 68 2S 0.09046 -0.64756 0.62290 -0.47661 0.43705 69 9 H 1S 0.07611 -0.02453 -0.07199 -0.00622 -0.00674 70 2S 0.08634 -0.64774 -0.62269 0.43705 0.47664 71 10 H 1S 0.07609 -0.02451 0.07200 -0.00622 -0.00675 72 2S 0.08632 -0.64755 0.62287 0.43707 0.47659 73 11 H 1S -0.07973 -0.02451 0.07200 -0.00674 0.00622 74 2S -0.09044 -0.64754 0.62285 0.47663 -0.43709 75 12 H 1S -0.07976 -0.02453 -0.07199 -0.00675 0.00623 76 2S -0.09048 -0.64775 -0.62270 0.47658 -0.43705 21 22 23 24 25 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.18719 0.18719 0.19442 0.19954 0.19954 1 1 C 1S 0.00053 0.00048 -0.09389 0.00001 -0.00002 2 2S -0.01005 -0.01003 0.07630 -0.00001 0.00002 3 2PX -0.00001 0.00000 0.00002 -0.24829 -0.22373 4 2PY 0.24028 0.08989 0.05849 -0.00003 0.00001 5 2PZ 0.09014 0.24021 0.05853 0.00001 0.00002 6 3S 0.17983 0.18060 1.75496 -0.00021 0.00051 7 3PX -0.00003 0.00000 0.00007 -0.73871 -0.66566 8 3PY 0.78443 0.27634 -0.01475 -0.00005 -0.00002 9 3PZ 0.27742 0.78438 -0.01468 0.00005 0.00000 10 4XX -0.01057 -0.01057 -0.00324 0.00000 0.00000 11 4YY 0.01683 -0.00848 -0.00941 0.00000 0.00000 12 4ZZ -0.00845 0.01683 -0.00941 0.00000 0.00000 13 4XY -0.00001 0.00000 0.00000 -0.00465 0.00849 14 4XZ 0.00000 0.00000 0.00000 0.00796 -0.00551 15 4YZ -0.00268 -0.00267 0.00422 0.00000 0.00000 16 2 C 1S 0.00049 -0.00052 0.09389 -0.00001 0.00002 17 2S -0.01003 0.01005 -0.07630 0.00001 -0.00002 18 2PX -0.00007 0.00004 -0.00008 -0.22373 0.24830 19 2PY 0.24022 -0.09015 -0.05854 -0.00004 0.00006 20 2PZ -0.08989 0.24027 0.05848 0.00002 0.00001 21 3S 0.18054 -0.17989 -1.75496 0.00016 -0.00043 22 3PX -0.00021 0.00011 -0.00027 -0.66566 0.73871 23 3PY 0.78439 -0.27743 0.01466 -0.00015 0.00023 24 3PZ -0.27633 0.78443 -0.01477 0.00007 -0.00006 25 4XX -0.01057 0.01058 0.00324 0.00000 0.00000 26 4YY 0.01684 0.00845 0.00941 0.00000 0.00000 27 4ZZ -0.00848 -0.01683 0.00941 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 -0.00551 -0.00796 29 4XZ 0.00000 0.00000 0.00000 -0.00849 -0.00465 30 4YZ 0.00267 -0.00268 0.00422 0.00000 0.00000 31 3 C 1S -0.00053 -0.00049 -0.09389 0.00001 -0.00002 32 2S 0.01005 0.01004 0.07630 -0.00001 0.00002 33 2PX -0.00007 -0.00005 -0.00001 0.24830 0.22373 34 2PY 0.24028 0.08987 -0.05850 0.00007 0.00005 35 2PZ 0.09014 0.24023 -0.05855 0.00005 0.00000 36 3S -0.17982 -0.18042 1.75498 -0.00025 0.00044 37 3PX -0.00023 -0.00016 -0.00009 0.73873 0.66568 38 3PY 0.78443 0.27632 0.01472 0.00019 0.00021 39 3PZ 0.27743 0.78442 0.01460 0.00011 0.00008 40 4XX 0.01058 0.01057 -0.00325 0.00000 0.00000 41 4YY -0.01683 0.00848 -0.00941 0.00000 0.00000 42 4ZZ 0.00845 -0.01684 -0.00941 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 -0.00465 0.00849 44 4XZ 0.00000 0.00000 0.00000 0.00796 -0.00551 45 4YZ 0.00268 0.00267 0.00422 0.00000 0.00000 46 4 C 1S -0.00049 0.00053 0.09389 -0.00001 0.00002 47 2S 0.01003 -0.01006 -0.07630 0.00000 -0.00001 48 2PX -0.00001 -0.00002 0.00008 0.22374 -0.24830 49 2PY 0.24022 -0.09013 0.05855 0.00002 0.00000 50 2PZ -0.08988 0.24029 -0.05850 0.00003 -0.00004 51 3S -0.18054 0.17971 -1.75497 0.00024 -0.00046 52 3PX -0.00003 -0.00007 0.00025 0.66568 -0.73873 53 3PY 0.78439 -0.27741 -0.01463 0.00008 -0.00005 54 3PZ -0.27634 0.78447 0.01470 0.00008 -0.00007 55 4XX 0.01057 -0.01058 0.00325 0.00000 0.00000 56 4YY -0.01684 -0.00845 0.00941 0.00000 0.00000 57 4ZZ 0.00848 0.01683 0.00941 0.00000 0.00000 58 4XY 0.00001 0.00000 0.00000 -0.00551 -0.00796 59 4XZ 0.00000 0.00000 0.00000 -0.00849 -0.00465 60 4YZ -0.00267 0.00268 0.00422 0.00000 0.00000 61 5 H 1S -0.03442 -0.03437 -0.02467 -0.03130 -0.02822 62 2S -0.60718 -0.60693 -0.75608 -0.85088 -0.76710 63 6 H 1S -0.03443 -0.03437 -0.02468 0.03130 0.02820 64 2S -0.60736 -0.60705 -0.75624 0.85096 0.76657 65 7 H 1S -0.03437 0.03442 0.02469 0.02821 -0.03129 66 2S -0.60690 0.60723 0.75647 0.76681 -0.85081 67 8 H 1S -0.03437 0.03443 0.02466 -0.02821 0.03130 68 2S -0.60702 0.60736 0.75585 -0.76685 0.85104 69 9 H 1S 0.03443 0.03438 -0.02467 -0.03129 -0.02822 70 2S 0.60734 0.60698 -0.75612 -0.85078 -0.76699 71 10 H 1S 0.03442 0.03437 -0.02468 0.03130 0.02821 72 2S 0.60719 0.60685 -0.75632 0.85111 0.76671 73 11 H 1S 0.03437 -0.03443 0.02469 0.02821 -0.03129 74 2S 0.60703 -0.60730 0.75651 0.76673 -0.85069 75 12 H 1S 0.03437 -0.03442 0.02467 -0.02821 0.03130 76 2S 0.60688 -0.60715 0.75593 -0.76699 0.85119 26 27 28 29 30 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.26286 0.27061 0.38018 0.51071 0.51320 1 1 C 1S 0.00000 0.00000 0.07488 0.00000 0.00002 2 2S 0.00000 0.00000 0.01250 -0.00001 -0.00001 3 2PX 0.00003 0.23697 0.00000 -0.30488 -0.00008 4 2PY -0.24430 0.00002 0.14601 -0.00010 0.32870 5 2PZ 0.24431 0.00001 0.14614 0.00007 -0.32853 6 3S 0.00000 0.00001 -2.41222 -0.00007 -0.00034 7 3PX 0.00008 1.29431 -0.00025 0.33260 0.00009 8 3PY -0.80340 0.00015 1.57749 0.00017 -0.35804 9 3PZ 0.80356 0.00008 1.57728 0.00000 0.35870 10 4XX 0.00000 0.00000 -0.01371 0.00001 -0.00001 11 4YY -0.01716 0.00000 0.00892 0.00000 -0.06389 12 4ZZ 0.01716 0.00000 0.00890 -0.00001 0.06392 13 4XY 0.00000 0.00812 0.00000 -0.05362 0.00000 14 4XZ 0.00000 0.00811 0.00000 -0.05362 -0.00001 15 4YZ 0.00001 0.00000 0.00640 -0.00001 0.00002 16 2 C 1S 0.00000 0.00000 -0.07488 0.00000 -0.00002 17 2S 0.00000 0.00000 -0.01250 0.00000 0.00002 18 2PX -0.00004 -0.23697 0.00004 -0.30488 -0.00012 19 2PY 0.24431 -0.00004 -0.14614 -0.00012 0.32852 20 2PZ 0.24430 0.00001 0.14601 -0.00005 0.32871 21 3S 0.00009 0.00005 2.41222 0.00008 0.00034 22 3PX -0.00013 -1.29431 0.00025 0.33260 0.00013 23 3PY 0.80351 -0.00022 -1.57724 0.00005 -0.35867 24 3PZ 0.80344 0.00001 1.57753 0.00014 -0.35807 25 4XX 0.00000 0.00000 0.01371 0.00002 0.00001 26 4YY 0.01716 0.00000 -0.00890 -0.00001 -0.06391 27 4ZZ -0.01716 0.00000 -0.00892 -0.00001 0.06389 28 4XY 0.00000 -0.00811 0.00001 -0.05362 0.00000 29 4XZ 0.00000 0.00812 0.00000 0.05362 0.00001 30 4YZ -0.00001 0.00000 0.00640 0.00001 0.00001 31 3 C 1S 0.00000 0.00000 0.07488 0.00000 0.00002 32 2S 0.00000 0.00000 0.01250 -0.00001 -0.00001 33 2PX -0.00004 0.23697 0.00005 -0.30487 -0.00002 34 2PY 0.24430 0.00005 -0.14600 -0.00003 -0.32870 35 2PZ -0.24430 0.00001 -0.14614 -0.00007 0.32852 36 3S 0.00010 0.00002 -2.41214 -0.00006 -0.00034 37 3PX -0.00013 1.29431 0.00037 0.33261 0.00001 38 3PY 0.80340 0.00022 -1.57748 -0.00004 0.35806 39 3PZ -0.80345 0.00007 -1.57722 0.00001 -0.35866 40 4XX 0.00000 0.00000 -0.01371 -0.00003 -0.00001 41 4YY -0.01716 0.00000 0.00892 0.00003 -0.06389 42 4ZZ 0.01716 0.00000 0.00890 0.00000 0.06391 43 4XY 0.00001 -0.00812 -0.00001 0.05362 0.00002 44 4XZ 0.00000 -0.00811 -0.00001 0.05362 0.00000 45 4YZ 0.00001 0.00000 0.00640 0.00001 0.00001 46 4 C 1S 0.00000 0.00000 -0.07488 0.00000 -0.00002 47 2S 0.00000 0.00000 -0.01250 0.00002 0.00001 48 2PX 0.00005 -0.23697 0.00001 -0.30487 0.00002 49 2PY -0.24431 -0.00004 0.14613 0.00003 -0.32852 50 2PZ -0.24429 -0.00002 -0.14601 0.00001 -0.32870 51 3S 0.00000 -0.00003 2.41214 0.00005 0.00034 52 3PX 0.00018 -1.29431 -0.00012 0.33261 -0.00002 53 3PY -0.80351 -0.00024 1.57723 0.00003 0.35869 54 3PZ -0.80334 -0.00006 -1.57747 -0.00008 0.35803 55 4XX 0.00000 0.00000 0.01371 -0.00001 0.00001 56 4YY 0.01716 0.00000 -0.00890 0.00003 -0.06391 57 4ZZ -0.01716 0.00000 -0.00892 -0.00001 0.06389 58 4XY 0.00000 0.00811 0.00000 0.05362 0.00002 59 4XZ 0.00000 -0.00812 0.00000 -0.05362 -0.00001 60 4YZ -0.00001 0.00000 0.00640 0.00000 0.00002 61 5 H 1S 0.00003 0.00463 -0.06474 0.25953 0.00004 62 2S -0.00008 1.07793 -0.50064 -0.10332 -0.00022 63 6 H 1S 0.00004 -0.00463 -0.06472 -0.25955 -0.00004 64 2S -0.00008 -1.07794 -0.50069 0.10328 -0.00021 65 7 H 1S 0.00004 0.00463 0.06473 -0.25953 -0.00005 66 2S -0.00009 1.07793 0.50067 0.10333 0.00022 67 8 H 1S 0.00004 -0.00463 0.06473 0.25955 0.00004 68 2S -0.00004 -1.07794 0.50066 -0.10327 0.00019 69 9 H 1S 0.00004 -0.00463 -0.06473 -0.25954 -0.00004 70 2S -0.00002 -1.07794 -0.50066 0.10326 -0.00019 71 10 H 1S 0.00004 0.00463 -0.06474 0.25953 0.00005 72 2S -0.00010 1.07793 -0.50063 -0.10331 -0.00023 73 11 H 1S 0.00004 -0.00463 0.06472 0.25954 0.00004 74 2S -0.00006 -1.07794 0.50069 -0.10326 0.00020 75 12 H 1S 0.00004 0.00463 0.06475 -0.25953 -0.00004 76 2S -0.00010 1.07793 0.50060 0.10330 0.00023 31 32 33 34 35 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.55552 0.58189 0.58189 0.63850 0.63850 1 1 C 1S 0.00834 0.00346 0.00386 -0.02671 0.02663 2 2S -0.07001 0.15029 0.16888 0.14403 -0.14366 3 2PX 0.00005 0.00002 0.00005 0.00006 0.00004 4 2PY -0.28262 -0.30495 -0.30718 -0.40847 -0.37939 5 2PZ -0.28257 -0.26958 -0.33832 0.37813 0.40987 6 3S 0.49666 -0.25392 -0.28519 -0.61470 0.61264 7 3PX -0.00008 -0.00009 -0.00015 -0.00010 -0.00007 8 3PY 0.43176 0.91858 0.89314 0.54696 0.57015 9 3PZ 0.43210 0.78053 1.01583 -0.56868 -0.54921 10 4XX -0.08014 -0.02340 -0.02628 0.03574 -0.03561 11 4YY 0.04747 -0.03478 0.08000 -0.03339 0.01961 12 4ZZ 0.04746 0.08351 -0.02528 -0.01972 0.03329 13 4XY -0.00002 0.00000 -0.00002 0.00002 -0.00001 14 4XZ 0.00000 -0.00001 -0.00001 0.00000 0.00000 15 4YZ -0.00374 0.01271 0.01426 0.00415 -0.00415 16 2 C 1S 0.00834 0.00386 -0.00346 -0.02663 -0.02671 17 2S -0.07001 0.16889 -0.15028 0.14366 0.14403 18 2PX 0.00006 0.00007 -0.00006 0.00008 -0.00008 19 2PY -0.28256 -0.33837 0.26954 -0.40988 0.37815 20 2PZ 0.28263 0.30721 -0.30490 -0.37938 0.40846 21 3S 0.49666 -0.28515 0.25397 -0.61269 -0.61465 22 3PX -0.00008 -0.00019 0.00017 -0.00010 0.00013 23 3PY 0.43208 1.01588 -0.78049 0.54928 -0.56872 24 3PZ -0.43178 -0.89316 0.91852 0.57011 -0.54689 25 4XX -0.08014 -0.02628 0.02339 0.03561 0.03574 26 4YY 0.04747 -0.02527 -0.08351 -0.03329 -0.01972 27 4ZZ 0.04746 0.08000 0.03478 -0.01961 -0.03339 28 4XY -0.00003 0.00000 0.00002 0.00001 0.00001 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00374 -0.01427 0.01271 -0.00415 -0.00415 31 3 C 1S 0.00834 -0.00346 -0.00386 0.02671 -0.02663 32 2S -0.06999 -0.15029 -0.16891 -0.14404 0.14368 33 2PX -0.00007 0.00007 0.00010 0.00005 0.00006 34 2PY 0.28269 -0.30488 -0.30720 -0.40848 -0.37937 35 2PZ 0.28262 -0.26953 -0.33835 0.37815 0.40990 36 3S 0.49661 0.25402 0.28520 0.61473 -0.61278 37 3PX 0.00010 -0.00021 -0.00028 -0.00007 -0.00011 38 3PY -0.43192 0.91849 0.89311 0.54695 0.57007 39 3PZ -0.43222 0.78045 1.01584 -0.56869 -0.54936 40 4XX -0.08015 0.02338 0.02627 -0.03574 0.03561 41 4YY 0.04746 0.03479 -0.08000 0.03339 -0.01962 42 4ZZ 0.04747 -0.08351 0.02528 0.01973 -0.03329 43 4XY -0.00003 -0.00001 0.00002 -0.00001 0.00001 44 4XZ -0.00001 0.00001 0.00000 -0.00001 0.00000 45 4YZ -0.00374 -0.01270 -0.01426 -0.00415 0.00414 46 4 C 1S 0.00834 -0.00386 0.00346 0.02663 0.02671 47 2S -0.06999 -0.16890 0.15030 -0.14367 -0.14405 48 2PX -0.00004 0.00002 -0.00001 0.00009 -0.00007 49 2PY 0.28263 -0.33830 0.26957 -0.40989 0.37813 50 2PZ -0.28267 0.30716 -0.30493 -0.37939 0.40849 51 3S 0.49661 0.28524 -0.25397 0.61272 0.61479 52 3PX 0.00006 -0.00007 0.00004 -0.00013 0.00010 53 3PY -0.43224 1.01579 -0.78049 0.54928 -0.56864 54 3PZ 0.43189 -0.89309 0.91855 0.57012 -0.54703 55 4XX -0.08015 0.02627 -0.02339 -0.03561 -0.03574 56 4YY 0.04746 0.02528 0.08351 0.03329 0.01973 57 4ZZ 0.04747 -0.08000 -0.03478 0.01962 0.03339 58 4XY -0.00002 0.00001 -0.00002 -0.00002 -0.00001 59 4XZ -0.00001 0.00000 0.00001 0.00000 0.00000 60 4YZ 0.00374 0.01426 -0.01270 0.00414 0.00415 61 5 H 1S -0.18450 -0.12960 -0.14567 -0.04565 0.04553 62 2S -0.09045 -0.24583 -0.27620 0.00149 -0.00134 63 6 H 1S -0.18448 -0.12964 -0.14570 -0.04561 0.04552 64 2S -0.09045 -0.24583 -0.27618 0.00150 -0.00135 65 7 H 1S -0.18450 -0.14569 0.12959 -0.04554 -0.04563 66 2S -0.09046 -0.27622 0.24583 0.00133 0.00151 67 8 H 1S -0.18448 -0.14572 0.12962 -0.04552 -0.04561 68 2S -0.09044 -0.27618 0.24581 0.00133 0.00151 69 9 H 1S -0.18452 0.12961 0.14572 0.04562 -0.04551 70 2S -0.09048 0.24579 0.27617 -0.00150 0.00132 71 10 H 1S -0.18453 0.12958 0.14567 0.04562 -0.04555 72 2S -0.09049 0.24581 0.27618 -0.00150 0.00131 73 11 H 1S -0.18451 0.14570 -0.12963 0.04551 0.04562 74 2S -0.09048 0.27617 -0.24581 -0.00134 -0.00149 75 12 H 1S -0.18453 0.14566 -0.12960 0.04553 0.04564 76 2S -0.09048 0.27617 -0.24580 -0.00132 -0.00147 36 37 38 39 40 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.69607 0.72228 0.72228 0.76322 0.77875 1 1 C 1S -0.04660 0.00001 0.00001 0.00003 0.03749 2 2S 0.41522 0.00004 0.00001 0.00018 0.17177 3 2PX 0.00005 0.25744 -0.24911 -0.00005 0.00000 4 2PY -0.37370 -0.00002 -0.00004 0.40124 -0.24022 5 2PZ -0.37380 -0.00003 0.00002 -0.40176 -0.23947 6 3S -1.54617 -0.00005 -0.00007 -0.00012 -0.09248 7 3PX -0.00013 -0.88303 0.85448 0.00018 0.00010 8 3PY 1.12019 0.00003 0.00008 -1.37910 0.17554 9 3PZ 1.12028 0.00007 -0.00006 1.37966 0.17246 10 4XX 0.03425 -0.00001 0.00003 0.00001 0.00888 11 4YY -0.02636 0.00002 -0.00002 0.04260 0.03870 12 4ZZ -0.02634 0.00001 0.00000 -0.04252 0.03875 13 4XY 0.00000 0.01303 -0.10531 -0.00001 0.00000 14 4XZ 0.00000 0.10570 -0.00958 0.00000 -0.00004 15 4YZ -0.02167 0.00004 0.00001 0.00013 0.15048 16 2 C 1S 0.04660 0.00000 0.00000 0.00004 0.03749 17 2S -0.41522 0.00004 0.00005 0.00017 0.17177 18 2PX -0.00006 0.24910 0.25745 0.00008 0.00004 19 2PY 0.37378 0.00003 0.00001 -0.40175 -0.23948 20 2PZ -0.37373 0.00003 0.00003 -0.40125 0.24022 21 3S 1.54617 -0.00006 -0.00007 -0.00003 -0.09248 22 3PX 0.00016 -0.85447 -0.88305 -0.00027 0.00005 23 3PY -1.12026 -0.00025 -0.00018 1.37962 0.17247 24 3PZ 1.12021 0.00005 0.00006 1.37914 -0.17553 25 4XX -0.03425 0.00000 -0.00003 0.00001 0.00888 26 4YY 0.02634 0.00000 0.00004 -0.04252 0.03875 27 4ZZ 0.02637 0.00001 0.00000 0.04260 0.03870 28 4XY -0.00001 0.00958 0.10570 0.00001 -0.00002 29 4XZ 0.00000 -0.10531 -0.01303 0.00000 0.00005 30 4YZ -0.02167 -0.00004 -0.00001 -0.00013 -0.15048 31 3 C 1S -0.04660 0.00001 0.00001 0.00004 0.03749 32 2S 0.41519 0.00003 0.00000 0.00017 0.17176 33 2PX -0.00008 -0.25745 0.24911 0.00005 -0.00008 34 2PY 0.37371 -0.00005 0.00005 -0.40123 0.24023 35 2PZ 0.37375 0.00001 0.00004 0.40174 0.23948 36 3S -1.54609 -0.00011 0.00003 -0.00005 -0.09246 37 3PX 0.00025 0.88306 -0.85448 -0.00019 0.00009 38 3PY -1.12014 0.00023 -0.00020 1.37909 -0.17555 39 3PZ -1.12015 0.00006 -0.00014 -1.37960 -0.17249 40 4XX 0.03425 -0.00001 0.00003 0.00001 0.00889 41 4YY -0.02637 0.00001 -0.00003 0.04260 0.03870 42 4ZZ -0.02633 0.00002 0.00001 -0.04252 0.03875 43 4XY 0.00001 0.01303 -0.10531 -0.00001 0.00000 44 4XZ 0.00001 0.10570 -0.00958 0.00000 -0.00005 45 4YZ -0.02167 0.00004 0.00001 0.00013 0.15048 46 4 C 1S 0.04660 0.00000 0.00000 0.00003 0.03749 47 2S -0.41519 0.00004 0.00005 0.00017 0.17176 48 2PX 0.00002 -0.24911 -0.25745 -0.00008 0.00003 49 2PY -0.37378 0.00004 0.00000 0.40174 0.23948 50 2PZ 0.37367 -0.00005 -0.00009 0.40123 -0.24023 51 3S 1.54608 0.00004 -0.00001 -0.00009 -0.09246 52 3PX -0.00005 0.85449 0.88305 0.00027 -0.00025 53 3PY 1.12022 0.00003 0.00007 -1.37961 -0.17248 54 3PZ -1.12008 0.00007 0.00018 -1.37909 0.17556 55 4XX -0.03425 0.00000 -0.00003 0.00001 0.00889 56 4YY 0.02634 0.00002 0.00003 -0.04252 0.03875 57 4ZZ 0.02636 0.00000 0.00001 0.04260 0.03870 58 4XY 0.00000 0.00958 0.10570 0.00001 -0.00001 59 4XZ 0.00000 -0.10531 -0.01303 0.00000 0.00004 60 4YZ -0.02167 -0.00004 -0.00001 -0.00013 -0.15048 61 5 H 1S -0.13329 -0.31240 0.30234 0.00033 0.34190 62 2S -0.25632 -0.13419 0.12995 -0.00021 -0.19123 63 6 H 1S -0.13333 0.31248 -0.30224 0.00032 0.34187 64 2S -0.25634 0.13407 -0.12992 -0.00022 -0.19131 65 7 H 1S 0.13333 0.30235 0.31248 0.00033 0.34178 66 2S 0.25633 0.12995 0.13416 -0.00020 -0.19123 67 8 H 1S 0.13329 -0.30223 -0.31240 0.00033 0.34199 68 2S 0.25634 -0.12990 -0.13412 -0.00020 -0.19131 69 9 H 1S -0.13329 -0.31238 0.30232 0.00034 0.34191 70 2S -0.25630 -0.13414 0.12991 -0.00020 -0.19131 71 10 H 1S -0.13331 0.31249 -0.30226 0.00032 0.34186 72 2S -0.25630 0.13417 -0.12999 -0.00021 -0.19125 73 11 H 1S 0.13332 0.30233 0.31245 0.00033 0.34179 74 2S 0.25631 0.12991 0.13411 -0.00021 -0.19131 75 12 H 1S 0.13327 -0.30225 -0.31241 0.00033 0.34198 76 2S 0.25630 -0.12999 -0.13420 -0.00021 -0.19124 41 42 43 44 45 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.84916 0.87352 0.87352 0.88233 0.94139 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.02383 2 2S -0.00002 0.00001 0.00000 -0.00001 -0.40526 3 2PX -0.59532 0.54153 -0.52851 0.49893 0.00006 4 2PY -0.00007 0.00007 -0.00008 0.00006 -0.19008 5 2PZ -0.00001 0.00002 -0.00003 0.00001 -0.26557 6 3S 0.00003 0.00001 0.00003 0.00006 0.70396 7 3PX 1.93281 -1.11789 1.09094 -0.66356 -0.00011 8 3PY 0.00026 -0.00015 0.00013 -0.00010 0.23218 9 3PZ 0.00008 -0.00004 0.00004 -0.00004 0.46988 10 4XX 0.00000 0.00002 -0.00001 0.00002 0.06135 11 4YY 0.00000 -0.00001 0.00001 -0.00002 -0.07907 12 4ZZ 0.00000 0.00000 0.00001 0.00000 -0.03326 13 4XY 0.02088 -0.07861 0.03873 -0.07733 0.00002 14 4XZ 0.02084 -0.04063 0.07767 -0.07733 0.00000 15 4YZ 0.00000 0.00000 0.00002 -0.00001 0.03518 16 2 C 1S 0.00000 0.00000 0.00000 0.00000 -0.02293 17 2S -0.00002 0.00001 0.00002 -0.00001 0.39004 18 2PX 0.59532 -0.52836 -0.54167 0.49893 -0.00002 19 2PY 0.00013 -0.00011 -0.00011 0.00008 0.18013 20 2PZ -0.00001 0.00001 0.00001 0.00001 -0.25850 21 3S 0.00006 -0.00003 -0.00002 -0.00002 -0.67756 22 3PX -1.93281 1.09070 1.11813 -0.66356 0.00004 23 3PY -0.00039 0.00022 0.00024 -0.00008 -0.21443 24 3PZ 0.00002 -0.00003 -0.00001 -0.00005 0.46136 25 4XX 0.00001 -0.00002 -0.00001 0.00003 -0.05905 26 4YY -0.00001 0.00003 0.00002 -0.00003 0.07787 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.03027 28 4XY -0.02085 0.07765 0.04065 -0.07734 -0.00003 29 4XZ 0.02088 -0.03871 -0.07864 0.07732 0.00000 30 4YZ 0.00001 -0.00001 -0.00002 0.00001 0.03388 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 -0.02383 32 2S -0.00002 0.00000 0.00001 -0.00001 0.40524 33 2PX -0.59528 -0.54157 0.52826 0.49920 0.00006 34 2PY -0.00012 -0.00009 0.00010 0.00009 -0.19007 35 2PZ -0.00005 -0.00003 0.00004 0.00004 -0.26556 36 3S 0.00003 0.00003 0.00002 0.00005 -0.70388 37 3PX 1.93272 1.11805 -1.09062 -0.66410 -0.00008 38 3PY 0.00034 0.00020 -0.00021 -0.00009 0.23220 39 3PZ 0.00013 0.00009 -0.00008 -0.00003 0.46989 40 4XX 0.00001 0.00003 -0.00002 -0.00003 -0.06135 41 4YY -0.00001 -0.00002 0.00002 0.00002 0.07907 42 4ZZ 0.00000 0.00000 0.00001 0.00001 0.03326 43 4XY -0.02088 -0.07861 0.03870 0.07735 -0.00003 44 4XZ -0.02084 -0.04064 0.07763 0.07737 0.00000 45 4YZ -0.00001 -0.00001 0.00002 0.00002 -0.03518 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.02293 47 2S -0.00001 0.00001 0.00000 0.00002 -0.39002 48 2PX 0.59528 0.52841 0.54142 0.49920 -0.00002 49 2PY 0.00009 0.00010 0.00010 0.00006 0.18012 50 2PZ 0.00003 0.00001 0.00001 0.00004 -0.25849 51 3S 0.00000 -0.00001 0.00000 -0.00008 0.67748 52 3PX -1.93272 -1.09087 -1.11780 -0.66410 0.00003 53 3PY -0.00033 -0.00019 -0.00018 -0.00010 -0.21444 54 3PZ -0.00005 -0.00005 -0.00003 -0.00004 0.46137 55 4XX 0.00000 -0.00002 0.00000 -0.00001 0.05905 56 4YY 0.00000 0.00002 0.00001 0.00002 -0.07787 57 4ZZ 0.00000 0.00000 -0.00001 0.00000 -0.03026 58 4XY 0.02084 0.07765 0.04062 0.07736 0.00003 59 4XZ -0.02088 -0.03872 -0.07859 -0.07736 0.00001 60 4YZ 0.00000 -0.00001 -0.00002 -0.00001 -0.03388 61 5 H 1S -0.21254 0.26518 -0.25880 0.28820 0.38773 62 2S 1.06608 -0.87531 0.85418 -0.69875 -0.64315 63 6 H 1S 0.21252 -0.26519 0.25883 -0.28819 0.38770 64 2S -1.06610 0.87533 -0.85420 0.69875 -0.64305 65 7 H 1S -0.21255 0.25875 0.26527 -0.28818 -0.37317 66 2S 1.06610 -0.85397 -0.87554 0.69872 0.61897 67 8 H 1S 0.21251 -0.25873 -0.26526 0.28820 -0.37316 68 2S -1.06608 0.85396 0.87553 -0.69879 0.61896 69 9 H 1S 0.21249 0.26521 -0.25867 -0.28833 -0.38771 70 2S -1.06603 -0.87542 0.85383 0.69919 0.64309 71 10 H 1S -0.21253 -0.26518 0.25868 0.28834 -0.38770 72 2S 1.06603 0.87539 -0.85385 -0.69919 0.64307 73 11 H 1S 0.21250 0.25877 0.26514 0.28831 0.37315 74 2S -1.06605 -0.85407 -0.87521 -0.69916 -0.61895 75 12 H 1S -0.21252 -0.25874 -0.26509 -0.28835 0.37315 76 2S 1.06601 0.85405 0.87516 0.69922 -0.61895 46 47 48 49 50 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.94139 0.96669 0.99405 1.29134 1.29219 1 1 C 1S 0.02293 0.02073 -0.01716 -0.01464 -0.07545 2 2S -0.39004 -0.55806 -0.93702 -0.20420 -1.16010 3 2PX 0.00003 0.00003 0.00001 -0.00005 -0.00003 4 2PY -0.25849 -0.24344 -0.05162 0.13544 0.06572 5 2PZ -0.18012 -0.24346 -0.05166 0.13500 -0.03767 6 3S 0.67754 1.17240 1.60065 0.31568 3.30487 7 3PX -0.00006 -0.00007 -0.00004 0.00032 0.00012 8 3PY 0.46136 0.52141 0.22705 0.02080 0.33445 9 3PZ 0.21444 0.52148 0.22727 0.01652 -0.79421 10 4XX 0.05905 0.02842 0.05147 -0.12063 -0.03664 11 4YY -0.03027 -0.04279 -0.12039 0.04447 -0.08605 12 4ZZ -0.07787 -0.04276 -0.12039 0.04460 -0.03126 13 4XY 0.00001 0.00001 0.00002 -0.00004 0.00003 14 4XZ 0.00000 0.00000 0.00001 -0.00009 -0.00002 15 4YZ 0.03388 0.01462 -0.00361 0.39203 -0.10120 16 2 C 1S 0.02383 -0.02073 -0.01716 -0.01465 0.07301 17 2S -0.40526 0.55806 -0.93702 -0.20439 1.12267 18 2PX 0.00003 -0.00006 0.00001 0.00001 0.00002 19 2PY -0.26556 0.24346 -0.05165 0.13543 -0.06694 20 2PZ 0.19007 -0.24345 0.05163 -0.13501 -0.03981 21 3S 0.70394 -1.17240 1.60065 0.31620 -3.19795 22 3PX -0.00005 0.00012 -0.00008 -0.00034 -0.00005 23 3PY 0.46989 -0.52149 0.22726 0.02111 -0.36105 24 3PZ -0.23219 0.52140 -0.22707 -0.01613 -0.80583 25 4XX 0.06135 -0.02842 0.05147 -0.12063 0.03544 26 4YY -0.03326 0.04276 -0.12040 0.04437 0.08507 27 4ZZ -0.07907 0.04279 -0.12039 0.04468 0.02847 28 4XY 0.00002 -0.00001 0.00004 -0.00001 0.00002 29 4XZ 0.00000 0.00000 0.00000 0.00006 0.00004 30 4YZ -0.03519 0.01462 0.00361 -0.39201 -0.09811 31 3 C 1S -0.02293 0.02074 -0.01716 -0.01525 0.07545 32 2S 0.39002 -0.55807 -0.93701 -0.21362 1.16004 33 2PX 0.00004 -0.00007 -0.00001 0.00000 -0.00002 34 2PY -0.25849 0.24345 0.05162 -0.13512 0.06568 35 2PZ -0.18012 0.24347 0.05165 -0.13553 -0.03771 36 3S -0.67751 1.17242 1.60063 0.34249 -3.30476 37 3PX -0.00006 0.00015 0.00007 0.00033 0.00012 38 3PY 0.46135 -0.52141 -0.22706 -0.01438 0.33440 39 3PZ 0.21443 -0.52149 -0.22726 -0.01919 -0.79421 40 4XX -0.05906 0.02842 0.05148 -0.12092 0.03660 41 4YY 0.03027 -0.04280 -0.12039 0.04421 0.08606 42 4ZZ 0.07787 -0.04276 -0.12040 0.04390 0.03127 43 4XY -0.00002 0.00001 0.00003 -0.00004 -0.00003 44 4XZ -0.00001 0.00000 0.00002 -0.00006 0.00001 45 4YZ -0.03387 0.01462 -0.00361 0.39121 0.10132 46 4 C 1S -0.02383 -0.02074 -0.01716 -0.01524 -0.07302 47 2S 0.40524 0.55807 -0.93701 -0.21344 -1.12273 48 2PX 0.00004 0.00002 -0.00002 0.00004 0.00003 49 2PY -0.26556 -0.24347 0.05166 -0.13510 -0.06698 50 2PZ 0.19007 0.24345 -0.05162 0.13555 -0.03978 51 3S -0.70391 -1.17242 1.60064 0.34198 3.19803 52 3PX -0.00008 -0.00005 0.00005 -0.00031 -0.00004 53 3PY 0.46988 0.52149 -0.22727 -0.01459 -0.36102 54 3PZ -0.23219 -0.52141 0.22705 0.01905 -0.80581 55 4XX -0.06135 -0.02842 0.05148 -0.12091 -0.03547 56 4YY 0.03326 0.04276 -0.12040 0.04413 -0.08505 57 4ZZ 0.07907 0.04279 -0.12039 0.04399 -0.02846 58 4XY -0.00002 -0.00001 0.00003 -0.00003 -0.00002 59 4XZ -0.00001 -0.00001 0.00001 0.00006 -0.00003 60 4YZ 0.03518 0.01462 0.00361 -0.39122 0.09799 61 5 H 1S 0.37315 0.34264 0.11331 -0.17265 -0.23649 62 2S -0.61895 -0.83047 -0.64264 -0.03364 -0.41403 63 6 H 1S 0.37316 0.34264 0.11329 -0.17277 -0.23655 64 2S -0.61898 -0.83048 -0.64261 -0.03379 -0.41411 65 7 H 1S 0.38772 -0.34264 0.11332 -0.17269 0.22886 66 2S -0.64313 0.83045 -0.64263 -0.03370 0.40073 67 8 H 1S 0.38770 -0.34264 0.11328 -0.17280 0.22882 68 2S -0.64306 0.83050 -0.64262 -0.03386 0.40068 69 9 H 1S -0.37315 0.34266 0.11330 -0.17467 0.23645 70 2S 0.61892 -0.83051 -0.64263 -0.03716 0.41404 71 10 H 1S -0.37317 0.34265 0.11332 -0.17456 0.23649 72 2S 0.61898 -0.83048 -0.64264 -0.03700 0.41409 73 11 H 1S -0.38771 -0.34265 0.11331 -0.17464 -0.22891 74 2S 0.64307 0.83050 -0.64262 -0.03709 -0.40076 75 12 H 1S -0.38771 -0.34266 0.11331 -0.17452 -0.22887 76 2S 0.64310 0.83050 -0.64265 -0.03694 -0.40068 51 52 53 54 55 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.29219 1.35854 1.58808 1.70796 1.91123 1 1 C 1S -0.07307 0.00001 0.00000 0.00002 0.00009 2 2S -1.12353 0.00015 0.00007 0.00030 0.00095 3 2PX 0.00002 -0.00024 -0.28320 0.00002 0.01334 4 2PY -0.03925 0.00000 -0.00008 -0.18345 0.00003 5 2PZ 0.06749 -0.00001 -0.00002 0.18352 0.00005 6 3S 3.19929 -0.00041 -0.00009 -0.00130 -0.00438 7 3PX 0.00001 0.00281 3.09574 -0.00002 -0.59286 8 3PY -0.80574 -0.00003 0.00039 0.13966 0.00086 9 3PZ 0.36112 0.00006 0.00022 -0.13926 0.00086 10 4XX -0.03594 -0.00005 0.00005 0.00000 0.00008 11 4YY -0.02828 0.00008 -0.00003 -0.38039 -0.00014 12 4ZZ -0.08488 0.00000 -0.00001 0.38037 0.00003 13 4XY 0.00003 0.32053 -0.13716 0.00006 -0.42896 14 4XZ 0.00000 -0.32076 -0.13642 -0.00001 0.26365 15 4YZ -0.09647 -0.00003 -0.00008 0.00006 0.00000 16 2 C 1S -0.07551 0.00000 -0.00001 -0.00002 -0.00007 17 2S -1.16090 0.00000 -0.00009 -0.00032 -0.00086 18 2PX 0.00001 0.00023 0.28320 0.00004 -0.01285 19 2PY -0.03715 0.00000 0.00004 -0.18352 -0.00006 20 2PZ -0.06623 0.00001 0.00002 -0.18345 0.00003 21 3S 3.30612 0.00000 0.00039 0.00140 0.00404 22 3PX 0.00021 -0.00281 -3.09574 -0.00003 0.56855 23 3PY -0.79412 0.00012 -0.00061 0.13926 -0.00076 24 3PZ -0.33452 0.00011 0.00005 0.13966 0.00090 25 4XX -0.03711 -0.00011 -0.00004 0.00001 -0.00023 26 4YY -0.03108 0.00010 0.00004 -0.38039 0.00016 27 4ZZ -0.08588 0.00001 -0.00001 0.38037 0.00010 28 4XY 0.00002 0.32076 0.13640 0.00008 0.44020 29 4XZ 0.00000 0.32053 -0.13717 -0.00001 0.28206 30 4YZ 0.09968 0.00007 0.00005 0.00005 0.00022 31 3 C 1S 0.07295 -0.00001 0.00000 0.00002 0.00007 32 2S 1.12185 -0.00014 0.00002 0.00032 0.00087 33 2PX 0.00002 -0.00024 -0.28321 -0.00002 -0.01335 34 2PY -0.04034 0.00000 -0.00005 0.18345 -0.00005 35 2PZ 0.06642 0.00001 0.00002 -0.18352 -0.00004 36 3S -3.19663 0.00042 0.00004 -0.00139 -0.00404 37 3PX 0.00001 0.00281 3.09574 0.00003 0.59297 38 3PY -0.80589 0.00007 0.00047 -0.13968 -0.00076 39 3PZ 0.36095 0.00000 0.00024 0.13928 -0.00087 40 4XX 0.03497 0.00006 -0.00005 -0.00001 0.00019 41 4YY 0.02865 -0.00011 0.00004 -0.38039 -0.00016 42 4ZZ 0.08524 0.00003 0.00001 0.38040 -0.00007 43 4XY -0.00003 -0.32053 0.13718 0.00008 -0.42896 44 4XZ -0.00001 0.32076 0.13641 -0.00002 0.26368 45 4YZ 0.09963 0.00001 -0.00003 0.00005 0.00020 46 4 C 1S 0.07539 0.00000 0.00001 -0.00002 -0.00009 47 2S 1.15922 0.00002 0.00018 -0.00030 -0.00095 48 2PX 0.00000 0.00024 0.28321 -0.00004 0.01286 49 2PY -0.03824 0.00002 0.00008 0.18352 0.00003 50 2PZ -0.06516 0.00001 -0.00002 0.18345 -0.00005 51 3S -3.30346 -0.00006 -0.00040 0.00130 0.00439 52 3PX 0.00023 -0.00281 -3.09574 0.00002 -0.56866 53 3PY -0.79428 0.00003 -0.00059 -0.13928 0.00085 54 3PZ -0.33434 0.00004 -0.00003 -0.13968 -0.00091 55 4XX 0.03613 0.00011 0.00004 0.00000 -0.00014 56 4YY 0.03145 -0.00007 -0.00003 -0.38039 0.00016 57 4ZZ 0.08623 -0.00004 0.00001 0.38040 0.00000 58 4XY -0.00001 -0.32076 -0.13642 0.00006 0.44021 59 4XZ 0.00000 -0.32053 0.13717 -0.00002 0.28208 60 4YZ -0.10285 -0.00006 0.00006 0.00006 0.00004 61 5 H 1S -0.22958 0.00055 0.47560 0.00003 -0.20364 62 2S -0.40087 0.00070 0.86464 0.00012 -0.19136 63 6 H 1S -0.22955 -0.00047 -0.47556 0.00003 0.20422 64 2S -0.40084 -0.00059 -0.86465 0.00013 0.19166 65 7 H 1S -0.23721 0.00052 0.47557 -0.00005 -0.19567 66 2S -0.41422 0.00064 0.86462 -0.00013 -0.18379 67 8 H 1S -0.23719 -0.00051 -0.47559 -0.00005 0.19529 68 2S -0.41420 -0.00064 -0.86467 -0.00013 0.18351 69 9 H 1S 0.22818 -0.00055 -0.47557 0.00005 -0.20376 70 2S 0.40060 -0.00069 -0.86466 0.00013 -0.19141 71 10 H 1S 0.22814 0.00049 0.47559 0.00005 0.20412 72 2S 0.40053 0.00059 0.86465 0.00014 0.19168 73 11 H 1S 0.23581 -0.00051 -0.47554 -0.00003 -0.19579 74 2S 0.41395 -0.00064 -0.86465 -0.00013 -0.18384 75 12 H 1S 0.23577 0.00052 0.47561 -0.00003 0.19521 76 2S 0.41389 0.00065 0.86466 -0.00012 0.18353 56 57 58 59 60 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.91123 1.93749 1.97481 1.97724 1.97724 1 1 C 1S 0.00005 0.13056 -0.00005 0.03654 0.03798 2 2S 0.00065 1.51695 -0.00046 0.02374 0.02480 3 2PX -0.01285 0.00001 0.10307 0.00010 -0.00008 4 2PY 0.00002 0.07160 0.00010 -0.03586 0.09680 5 2PZ 0.00004 0.07156 -0.00015 0.09810 -0.03219 6 3S -0.00301 -7.11894 0.00235 -0.56220 -0.58443 7 3PX 0.56860 -0.00003 0.20219 0.00027 0.00005 8 3PY 0.00075 1.54508 -0.00069 0.11332 -0.20164 9 3PZ 0.00067 1.54479 -0.00020 -0.20610 0.10530 10 4XX 0.00012 0.08438 -0.00004 -0.25583 -0.26571 11 4YY -0.00015 -0.06780 0.00043 -0.08487 0.36668 12 4ZZ 0.00000 -0.06803 -0.00038 0.36977 -0.07072 13 4XY -0.28206 0.00051 0.37099 0.00043 -0.00037 14 4XZ 0.44021 -0.00026 0.37039 0.00033 -0.00010 15 4YZ 0.00020 0.12796 0.00010 -0.32971 -0.34274 16 2 C 1S -0.00005 -0.13056 -0.00002 0.03799 -0.03653 17 2S -0.00063 -1.51695 0.00050 0.02494 -0.02360 18 2PX -0.01334 0.00005 0.10307 0.00010 -0.00004 19 2PY -0.00003 -0.07157 0.00000 -0.03219 -0.09809 20 2PZ 0.00004 0.07159 0.00006 -0.09681 -0.03586 21 3S 0.00302 7.11894 -0.00142 -0.58507 0.56156 22 3PX 0.59291 -0.00028 0.20219 0.00007 -0.00012 23 3PY -0.00056 -1.54477 0.00063 0.10546 0.20625 24 3PZ 0.00065 1.54510 -0.00067 0.20150 0.11315 25 4XX 0.00002 -0.08438 0.00036 -0.26570 0.25584 26 4YY -0.00001 0.06800 -0.00008 -0.07074 -0.36978 27 4ZZ 0.00001 0.06784 -0.00034 0.36668 0.08484 28 4XY -0.26365 -0.00006 0.37042 0.00022 -0.00014 29 4XZ -0.42897 -0.00010 -0.37096 -0.00046 0.00022 30 4YZ 0.00006 0.12796 -0.00060 0.34274 -0.32971 31 3 C 1S 0.00007 0.13056 -0.00003 -0.03654 -0.03801 32 2S 0.00073 1.51696 -0.00049 -0.02375 -0.02506 33 2PX 0.01286 0.00004 0.10306 0.00010 -0.00009 34 2PY -0.00003 -0.07158 0.00014 -0.03585 0.09681 35 2PZ -0.00001 -0.07156 -0.00010 0.09808 -0.03218 36 3S -0.00333 -7.11880 0.00210 0.56221 0.58568 37 3PX -0.56861 0.00035 0.20225 0.00007 -0.00017 38 3PY -0.00077 -1.54513 0.00031 0.11331 -0.20136 39 3PZ -0.00076 -1.54479 0.00079 -0.20609 0.10560 40 4XX 0.00005 0.08443 0.00004 0.25583 0.26570 41 4YY -0.00006 -0.06787 -0.00041 0.08484 -0.36668 42 4ZZ 0.00000 -0.06802 0.00040 -0.36976 0.07073 43 4XY -0.28209 0.00030 -0.37096 -0.00023 0.00031 44 4XZ 0.44019 -0.00049 -0.37042 -0.00044 0.00027 45 4YZ 0.00004 0.12801 -0.00021 0.32971 0.34272 46 4 C 1S -0.00007 -0.13056 0.00010 -0.03799 0.03655 47 2S -0.00071 -1.51696 0.00044 -0.02494 0.02386 48 2PX 0.01335 0.00000 0.10306 0.00011 -0.00005 49 2PY 0.00004 0.07155 -0.00005 -0.03218 -0.09810 50 2PZ -0.00002 -0.07159 0.00011 -0.09679 -0.03585 51 3S 0.00332 7.11880 -0.00303 0.58508 -0.56281 52 3PX -0.59291 0.00064 0.20225 0.00031 -0.00030 53 3PY 0.00056 1.54481 -0.00037 0.10546 0.20597 54 3PZ -0.00074 -1.54510 0.00033 0.20148 0.11345 55 4XX 0.00012 -0.08443 -0.00036 0.26570 -0.25583 56 4YY -0.00009 0.06806 0.00006 0.07071 0.36977 57 4ZZ -0.00002 0.06783 0.00033 -0.36666 -0.08486 58 4XY -0.26368 -0.00030 -0.37039 -0.00041 0.00005 59 4XZ -0.42895 0.00010 0.37099 0.00039 -0.00039 60 4YZ -0.00012 0.12801 0.00049 -0.34275 0.32969 61 5 H 1S 0.19562 0.39532 0.34154 0.23514 0.24383 62 2S 0.18376 0.22903 0.00733 0.02522 0.02623 63 6 H 1S -0.19537 0.39503 -0.34192 0.23441 0.24416 64 2S -0.18356 0.22889 -0.00748 0.02515 0.02615 65 7 H 1S -0.20408 -0.39506 -0.34200 0.24375 -0.23455 66 2S -0.19163 -0.22878 -0.00737 0.02623 -0.02518 67 8 H 1S 0.20381 -0.39528 0.34147 0.24431 -0.23493 68 2S 0.19142 -0.22914 0.00743 0.02618 -0.02516 69 9 H 1S 0.19570 0.39506 -0.34179 -0.23506 -0.24381 70 2S 0.18379 0.22897 -0.00749 -0.02516 -0.02620 71 10 H 1S -0.19526 0.39520 0.34169 -0.23450 -0.24432 72 2S -0.18356 0.22894 0.00737 -0.02521 -0.02624 73 11 H 1S -0.20416 -0.39480 0.34225 -0.24365 0.23455 74 2S -0.19165 -0.22871 0.00754 -0.02616 0.02516 75 12 H 1S 0.20369 -0.39546 -0.34124 -0.24442 0.23507 76 2S 0.19142 -0.22920 -0.00733 -0.02625 0.02524 61 62 63 64 65 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.02130 2.04206 2.04206 2.14811 2.28651 1 1 C 1S -0.02321 -0.00476 0.00326 -0.00001 0.00000 2 2S 0.39524 -0.51347 0.34991 -0.00004 0.00003 3 2PX 0.00002 0.00000 0.00003 0.00009 0.07830 4 2PY -0.12176 0.07366 -0.16757 0.00000 0.00000 5 2PZ -0.12172 0.18291 -0.00720 0.00000 0.00000 6 3S 0.02903 0.73042 -0.49806 0.00020 -0.00001 7 3PX 0.00000 0.00004 -0.00006 0.00012 0.08142 8 3PY 0.22141 -0.36401 0.31787 -0.00003 -0.00002 9 3PZ 0.22168 -0.42892 0.22237 -0.00003 0.00000 10 4XX 0.44977 -0.28393 0.19336 0.00009 -0.00014 11 4YY -0.25357 0.02678 -0.29216 -0.00010 0.00011 12 4ZZ -0.25357 0.28162 0.08214 0.00001 0.00002 13 4XY 0.00012 -0.00005 0.00007 -0.39948 0.51059 14 4XZ -0.00001 -0.00003 0.00010 0.40002 0.27248 15 4YZ 0.15001 0.47036 -0.32061 0.00006 0.00005 16 2 C 1S -0.02321 -0.00325 -0.00476 0.00000 0.00000 17 2S 0.39524 -0.34999 -0.51342 0.00003 -0.00002 18 2PX 0.00002 0.00001 -0.00002 0.00010 0.07829 19 2PY -0.12173 0.00722 0.18289 0.00000 0.00002 20 2PZ 0.12174 -0.16760 -0.07364 0.00000 0.00000 21 3S 0.02903 0.49800 0.73045 -0.00012 0.00000 22 3PX -0.00009 0.00006 0.00010 0.00014 0.08174 23 3PY 0.22169 -0.22240 -0.42889 0.00001 0.00004 24 3PZ -0.22139 0.31791 0.36398 -0.00005 0.00000 25 4XX 0.44977 -0.19346 -0.28387 -0.00013 -0.00016 26 4YY -0.25362 -0.08209 0.28157 0.00013 0.00017 27 4ZZ -0.25351 0.29222 0.02675 -0.00001 0.00000 28 4XY 0.00016 0.00003 -0.00012 0.40006 0.51074 29 4XZ 0.00004 0.00006 0.00005 0.39944 -0.27217 30 4YZ -0.15001 -0.32057 -0.47039 0.00007 -0.00003 31 3 C 1S -0.02321 0.00476 -0.00326 0.00000 0.00000 32 2S 0.39538 0.51334 -0.34994 -0.00001 -0.00002 33 2PX -0.00003 -0.00001 0.00004 0.00010 -0.07830 34 2PY 0.12177 0.07362 -0.16758 0.00000 -0.00002 35 2PZ 0.12177 0.18286 -0.00721 0.00000 0.00000 36 3S 0.02885 -0.73041 0.49802 0.00006 0.00009 37 3PX 0.00010 0.00009 -0.00009 0.00015 -0.08143 38 3PY -0.22148 -0.36392 0.31787 0.00002 0.00002 39 3PZ -0.22179 -0.42884 0.22237 0.00002 0.00003 40 4XX 0.44985 0.28377 -0.19338 -0.00009 -0.00021 41 4YY -0.25356 -0.02670 0.29217 0.00013 0.00018 42 4ZZ -0.25367 -0.28153 -0.08212 -0.00003 0.00004 43 4XY 0.00014 0.00005 -0.00017 0.39944 0.51060 44 4XZ 0.00002 0.00012 -0.00006 -0.40005 0.27249 45 4YZ 0.14987 -0.47042 0.32061 -0.00007 0.00010 46 4 C 1S -0.02321 0.00326 0.00476 0.00000 0.00000 47 2S 0.39539 0.34986 0.51339 0.00003 0.00002 48 2PX -0.00001 0.00002 -0.00001 0.00009 -0.07829 49 2PY 0.12175 0.00718 0.18288 0.00000 -0.00001 50 2PZ -0.12180 -0.16756 -0.07363 0.00000 0.00000 51 3S 0.02884 -0.49803 -0.73042 -0.00013 -0.00008 52 3PX -0.00001 0.00003 0.00005 0.00011 -0.08175 53 3PY -0.22177 -0.22234 -0.42886 -0.00004 -0.00005 54 3PZ 0.22151 0.31784 0.36395 0.00001 0.00003 55 4XX 0.44985 0.19330 0.28382 0.00014 -0.00008 56 4YY -0.25361 0.08217 -0.28155 -0.00011 0.00011 57 4ZZ -0.25362 -0.29213 -0.02673 -0.00003 -0.00003 58 4XY 0.00014 0.00001 0.00003 -0.40002 0.51075 59 4XZ 0.00007 0.00004 -0.00005 -0.39947 -0.27219 60 4YZ -0.14986 0.32062 0.47041 -0.00008 0.00000 61 5 H 1S -0.24040 0.01373 -0.00923 0.00026 0.30462 62 2S 0.01123 -0.01733 0.01184 -0.00004 -0.09816 63 6 H 1S -0.24041 0.01369 -0.00926 -0.00031 -0.30461 64 2S 0.01122 -0.01730 0.01186 0.00003 0.09819 65 7 H 1S -0.24039 0.00927 0.01365 -0.00031 -0.30466 66 2S 0.01123 -0.01185 -0.01731 0.00004 0.09801 67 8 H 1S -0.24042 0.00933 0.01370 0.00032 0.30465 68 2S 0.01122 -0.01185 -0.01732 -0.00004 -0.09804 69 9 H 1S -0.24043 -0.01366 0.00925 -0.00031 0.30463 70 2S 0.01123 0.01732 -0.01185 0.00004 -0.09817 71 10 H 1S -0.24040 -0.01361 0.00928 0.00033 -0.30462 72 2S 0.01125 0.01731 -0.01186 -0.00004 0.09817 73 11 H 1S -0.24042 -0.00920 -0.01364 0.00029 -0.30467 74 2S 0.01123 0.01185 0.01731 -0.00004 0.09802 75 12 H 1S -0.24041 -0.00925 -0.01368 -0.00028 0.30466 76 2S 0.01125 0.01186 0.01733 0.00004 -0.09802 66 67 68 69 70 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.28652 2.38479 2.51908 2.51908 2.64315 1 1 C 1S 0.00000 -0.05680 0.06342 -0.06351 -0.04578 2 2S 0.00003 0.02454 0.05567 -0.05570 -0.45516 3 2PX 0.07829 0.00003 -0.00003 0.00001 0.00001 4 2PY 0.00001 -0.15878 0.22867 -0.00500 -0.02857 5 2PZ 0.00000 -0.15875 0.00469 -0.22868 -0.02855 6 3S -0.00018 1.63371 -1.04630 1.04766 2.44889 7 3PX 0.08170 0.00011 -0.00012 0.00002 0.00010 8 3PY 0.00008 -0.73338 0.67977 -0.08228 -0.74736 9 3PZ 0.00008 -0.73333 0.08129 -0.67994 -0.74723 10 4XX -0.00004 -0.66555 0.49492 -0.49554 0.08728 11 4YY 0.00005 0.26773 -0.61767 -0.26065 -0.01605 12 4ZZ -0.00001 0.26768 0.26144 0.61730 -0.01616 13 4XY 0.27216 -0.00013 0.00016 -0.00004 -0.00001 14 4XZ 0.51077 -0.00003 0.00000 -0.00002 -0.00007 15 4YZ 0.00006 0.10801 0.02430 -0.02415 0.61960 16 2 C 1S 0.00000 0.05680 0.06351 0.06342 0.04578 17 2S 0.00001 -0.02454 0.05570 0.05568 0.45516 18 2PX -0.07830 -0.00003 -0.00004 0.00000 0.00000 19 2PY -0.00002 0.15875 0.22867 0.00470 0.02855 20 2PZ 0.00001 -0.15878 -0.00499 -0.22868 -0.02856 21 3S 0.00011 -1.63371 -1.04755 -1.04640 -2.44889 22 3PX -0.08138 -0.00014 -0.00010 0.00002 -0.00012 23 3PY -0.00006 0.73333 0.67990 0.08133 0.74725 24 3PZ 0.00006 -0.73337 -0.08224 -0.67981 -0.74735 25 4XX 0.00006 0.66555 0.49553 0.49493 -0.08728 26 4YY -0.00008 -0.26768 -0.61730 0.26143 0.01614 27 4ZZ 0.00001 -0.26773 0.26066 -0.61767 0.01607 28 4XY -0.27246 0.00017 0.00024 0.00005 -0.00004 29 4XZ 0.51061 0.00002 0.00001 0.00001 -0.00010 30 4YZ 0.00008 0.10801 -0.02416 -0.02428 0.61960 31 3 C 1S 0.00000 -0.05680 -0.06342 0.06351 -0.04578 32 2S -0.00001 0.02453 -0.05568 0.05569 -0.45515 33 2PX -0.07829 -0.00004 -0.00004 0.00002 0.00000 34 2PY -0.00002 0.15878 0.22867 -0.00499 0.02856 35 2PZ -0.00002 0.15875 0.00469 -0.22867 0.02856 36 3S -0.00012 1.63370 1.04631 -1.04746 2.44889 37 3PX -0.08179 -0.00019 -0.00013 0.00003 -0.00019 38 3PY -0.00006 0.73337 0.67977 -0.08221 0.74735 39 3PZ -0.00007 0.73333 0.08130 -0.67987 0.74725 40 4XX -0.00012 -0.66556 -0.49493 0.49553 0.08727 41 4YY 0.00007 0.26773 0.61768 0.26067 -0.01607 42 4ZZ 0.00005 0.26769 -0.26144 -0.61730 -0.01614 43 4XY 0.27220 -0.00019 -0.00022 0.00005 -0.00002 44 4XZ 0.51074 -0.00007 -0.00001 0.00009 -0.00009 45 4YZ 0.00009 0.10802 -0.02428 0.02417 0.61958 46 4 C 1S 0.00000 0.05680 -0.06351 -0.06342 0.04578 47 2S -0.00003 -0.02453 -0.05570 -0.05566 0.45515 48 2PX 0.07830 0.00002 -0.00003 0.00001 0.00001 49 2PY 0.00002 -0.15875 0.22867 0.00469 -0.02855 50 2PZ 0.00000 0.15878 -0.00499 -0.22866 0.02857 51 3S 0.00019 -1.63370 1.04756 1.04620 -2.44889 52 3PX 0.08147 0.00007 -0.00009 0.00003 0.00002 53 3PY 0.00008 -0.73332 0.67990 0.08126 -0.74724 54 3PZ -0.00007 0.73337 -0.08225 -0.67974 0.74736 55 4XX -0.00002 0.66556 -0.49554 -0.49492 -0.08727 56 4YY -0.00006 -0.26768 0.61730 -0.26145 0.01616 57 4ZZ 0.00008 -0.26774 -0.26066 0.61767 0.01605 58 4XY -0.27250 0.00012 -0.00018 -0.00004 -0.00006 59 4XZ 0.51058 0.00008 -0.00002 -0.00008 -0.00008 60 4YZ 0.00004 0.10802 0.02415 0.02430 0.61958 61 5 H 1S 0.30464 0.13999 -0.08419 0.08423 -0.23926 62 2S -0.09804 0.07022 0.00598 -0.00593 0.08509 63 6 H 1S -0.30466 0.13997 -0.08418 0.08423 -0.23927 64 2S 0.09803 0.07024 0.00600 -0.00593 0.08512 65 7 H 1S 0.30461 -0.13995 -0.08424 -0.08419 0.23927 66 2S -0.09817 -0.07023 0.00592 0.00597 -0.08511 67 8 H 1S -0.30461 -0.14001 -0.08424 -0.08418 0.23926 68 2S 0.09820 -0.07022 0.00595 0.00600 -0.08511 69 9 H 1S 0.30467 0.14000 0.08419 -0.08424 -0.23926 70 2S -0.09803 0.07022 -0.00600 0.00596 0.08511 71 10 H 1S -0.30467 0.13998 0.08419 -0.08426 -0.23926 72 2S 0.09800 0.07022 -0.00599 0.00593 0.08510 73 11 H 1S 0.30464 -0.13996 0.08424 0.08419 0.23927 74 2S -0.09816 -0.07023 -0.00594 -0.00600 -0.08513 75 12 H 1S -0.30462 -0.14002 0.08425 0.08419 0.23925 76 2S 0.09817 -0.07021 -0.00594 -0.00600 -0.08508 71 72 73 74 75 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.71760 2.84995 4.08688 4.32334 4.32334 1 1 C 1S 0.00000 0.00000 -0.24657 -0.25864 -0.24430 2 2S 0.00000 -0.00004 1.43721 1.43867 1.35894 3 2PX -0.07026 0.00002 0.00000 0.00000 -0.00001 4 2PY -0.00002 -0.16678 -0.01037 -0.01098 0.06266 5 2PZ 0.00000 0.16682 -0.01037 0.06192 -0.01455 6 3S 0.00002 0.00000 0.72120 1.43150 1.35201 7 3PX 1.08421 0.00007 -0.00003 -0.00002 0.00004 8 3PY 0.00015 -0.56135 0.02783 0.07458 -0.18107 9 3PZ 0.00006 0.56144 0.02786 -0.17645 0.08491 10 4XX -0.00012 0.00001 -1.00971 -0.97988 -0.92556 11 4YY 0.00010 0.66361 -0.84853 -0.86482 -1.08236 12 4ZZ 0.00003 -0.66359 -0.84856 -1.12989 -0.80179 13 4XY 0.42787 -0.00010 -0.00002 -0.00002 0.00002 14 4XZ 0.42796 0.00001 0.00000 0.00000 -0.00001 15 4YZ 0.00007 -0.00011 -0.02260 0.02780 0.02631 16 2 C 1S 0.00000 0.00000 -0.24657 0.24430 -0.25864 17 2S -0.00002 -0.00003 1.43721 -1.35893 1.43868 18 2PX 0.07026 -0.00003 0.00000 -0.00001 -0.00001 19 2PY 0.00001 0.16680 -0.01037 0.01455 0.06192 20 2PZ 0.00000 0.16680 0.01037 0.06267 0.01099 21 3S 0.00003 0.00005 0.72120 -1.35200 1.43151 22 3PX -1.08421 -0.00011 0.00001 0.00005 0.00001 23 3PY -0.00020 0.56142 0.02786 -0.08491 -0.17645 24 3PZ 0.00000 0.56136 -0.02783 -0.18107 -0.07458 25 4XX 0.00014 0.00000 -1.00971 0.92555 -0.97989 26 4YY -0.00014 -0.66358 -0.84856 0.80178 -1.12989 27 4ZZ 0.00001 0.66361 -0.84854 1.08236 -0.86483 28 4XY -0.42795 0.00014 -0.00004 0.00002 0.00003 29 4XZ 0.42788 -0.00001 0.00000 -0.00001 0.00000 30 4YZ 0.00008 0.00009 0.02260 0.02631 -0.02781 31 3 C 1S 0.00000 0.00000 -0.24658 0.25864 0.24430 32 2S -0.00001 -0.00003 1.43722 -1.43867 -1.35892 33 2PX -0.07026 -0.00002 0.00000 0.00000 -0.00001 34 2PY -0.00001 0.16678 0.01037 -0.01098 0.06266 35 2PZ 0.00000 -0.16679 0.01037 0.06191 -0.01454 36 3S 0.00002 0.00004 0.72123 -1.43150 -1.35200 37 3PX 1.08423 -0.00007 -0.00002 -0.00003 0.00003 38 3PY 0.00019 0.56134 -0.02783 0.07458 -0.18108 39 3PZ 0.00006 -0.56141 -0.02786 -0.17646 0.08490 40 4XX 0.00018 0.00000 -1.00973 0.97988 0.92555 41 4YY -0.00012 0.66360 -0.84855 0.86482 1.08235 42 4ZZ -0.00005 -0.66357 -0.84857 1.12988 0.80178 43 4XY -0.42787 -0.00014 -0.00003 0.00002 -0.00003 44 4XZ -0.42794 0.00005 -0.00001 -0.00001 0.00001 45 4YZ -0.00010 -0.00009 -0.02259 -0.02781 -0.02631 46 4 C 1S 0.00000 0.00000 -0.24658 -0.24430 0.25864 47 2S 0.00001 -0.00004 1.43722 1.35893 -1.43866 48 2PX 0.07026 0.00003 0.00000 -0.00001 -0.00001 49 2PY 0.00002 -0.16680 0.01037 0.01455 0.06192 50 2PZ 0.00000 -0.16677 -0.01037 0.06266 0.01098 51 3S 0.00000 0.00001 0.72123 1.35200 -1.43150 52 3PX -1.08423 0.00011 0.00004 0.00004 0.00002 53 3PY -0.00020 -0.56142 -0.02786 -0.08490 -0.17646 54 3PZ -0.00003 -0.56133 0.02783 -0.18108 -0.07458 55 4XX -0.00008 0.00001 -1.00973 -0.92555 0.97988 56 4YY 0.00011 -0.66357 -0.84857 -0.80178 1.12988 57 4ZZ -0.00003 0.66359 -0.84855 -1.08235 0.86482 58 4XY 0.42794 0.00010 -0.00003 -0.00002 -0.00002 59 4XZ -0.42786 -0.00005 -0.00001 0.00002 0.00000 60 4YZ -0.00005 0.00010 0.02259 -0.02631 0.02780 61 5 H 1S 0.44125 0.00001 0.11760 0.05271 0.04978 62 2S 0.18028 -0.00002 -0.23990 -0.27819 -0.26274 63 6 H 1S -0.44125 0.00002 0.11760 0.05271 0.04978 64 2S -0.18031 -0.00003 -0.23988 -0.27819 -0.26275 65 7 H 1S 0.44126 0.00001 0.11760 -0.04978 0.05271 66 2S 0.18029 -0.00002 -0.23989 0.26273 -0.27819 67 8 H 1S -0.44125 0.00002 0.11760 -0.04978 0.05270 68 2S -0.18030 -0.00002 -0.23988 0.26275 -0.27820 69 9 H 1S -0.44125 0.00002 0.11760 -0.05271 -0.04978 70 2S -0.18032 -0.00002 -0.23989 0.27820 0.26274 71 10 H 1S 0.44125 0.00002 0.11760 -0.05271 -0.04978 72 2S 0.18030 -0.00002 -0.23990 0.27818 0.26274 73 11 H 1S -0.44125 0.00002 0.11761 0.04979 -0.05271 74 2S -0.18033 -0.00002 -0.23988 -0.26274 0.27819 75 12 H 1S 0.44125 0.00001 0.11760 0.04978 -0.05270 76 2S 0.18029 -0.00002 -0.23991 -0.26275 0.27819 76 (A)--V EIGENVALUES -- 4.70217 1 1 C 1S 0.27910 2 2S -1.23639 3 2PX 0.00001 4 2PY -0.05820 5 2PZ -0.05817 6 3S -3.39410 7 3PX -0.00005 8 3PY 0.47630 9 3PZ 0.47613 10 4XX 0.93038 11 4YY 1.10718 12 4ZZ 1.10718 13 4XY -0.00003 14 4XZ -0.00001 15 4YZ 0.01931 16 2 C 1S -0.27910 17 2S 1.23639 18 2PX -0.00001 19 2PY 0.05817 20 2PZ -0.05821 21 3S 3.39410 22 3PX 0.00008 23 3PY -0.47614 24 3PZ 0.47630 25 4XX -0.93038 26 4YY -1.10717 27 4ZZ -1.10719 28 4XY 0.00003 29 4XZ 0.00000 30 4YZ 0.01931 31 3 C 1S 0.27910 32 2S -1.23639 33 2PX -0.00002 34 2PY 0.05820 35 2PZ 0.05816 36 3S -3.39408 37 3PX 0.00012 38 3PY -0.47631 39 3PZ -0.47614 40 4XX 0.93038 41 4YY 1.10718 42 4ZZ 1.10717 43 4XY -0.00003 44 4XZ -0.00002 45 4YZ 0.01931 46 4 C 1S -0.27910 47 2S 1.23639 48 2PX 0.00000 49 2PY -0.05817 50 2PZ 0.05820 51 3S 3.39408 52 3PX 0.00000 53 3PY 0.47614 54 3PZ -0.47631 55 4XX -0.93038 56 4YY -1.10717 57 4ZZ -1.10718 58 4XY 0.00003 59 4XZ 0.00001 60 4YZ 0.01931 61 5 H 1S 0.05534 62 2S 0.31203 63 6 H 1S 0.05534 64 2S 0.31200 65 7 H 1S -0.05534 66 2S -0.31202 67 8 H 1S -0.05535 68 2S -0.31201 69 9 H 1S 0.05534 70 2S 0.31201 71 10 H 1S 0.05534 72 2S 0.31202 73 11 H 1S -0.05534 74 2S -0.31200 75 12 H 1S -0.05535 76 2S -0.31203 DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 2.05105 2 2S -0.05483 0.30804 3 2PX 0.00000 0.00000 0.40685 4 2PY -0.00136 0.00007 0.00000 0.38462 5 2PZ -0.00135 0.00006 0.00000 0.01167 0.38463 6 3S -0.18399 0.28132 0.00001 -0.02186 -0.02189 7 3PX 0.00000 0.00000 0.18231 0.00000 0.00000 8 3PY 0.00294 0.00029 0.00000 0.18216 -0.00049 9 3PZ 0.00294 0.00028 0.00000 -0.00048 0.18215 10 4XX -0.01878 0.00177 -0.00001 0.01310 0.01310 11 4YY -0.01590 -0.00494 0.00001 -0.01588 0.00606 12 4ZZ -0.01590 -0.00494 0.00000 0.00607 -0.01587 13 4XY 0.00000 0.00000 0.01640 0.00001 0.00000 14 4XZ 0.00000 0.00000 0.01640 0.00000 0.00000 15 4YZ -0.00235 0.00478 0.00000 0.00590 0.00589 16 2 C 1S 0.00833 -0.01527 0.00000 -0.01278 0.06206 17 2S -0.01527 0.02164 0.00000 0.02508 -0.12632 18 2PX 0.00000 0.00000 0.00124 0.00000 0.00001 19 2PY -0.01278 0.02509 0.00000 -0.01833 -0.03854 20 2PZ -0.06208 0.12635 0.00000 0.03852 -0.31833 21 3S 0.00911 0.00415 -0.00001 0.06146 -0.13855 22 3PX 0.00000 0.00000 0.00193 0.00001 0.00001 23 3PY -0.00522 0.00812 0.00001 -0.02694 -0.02895 24 3PZ -0.01566 0.04379 0.00000 0.03405 -0.15699 25 4XX 0.00188 -0.00454 0.00000 -0.00108 0.00762 26 4YY 0.00207 -0.00504 0.00000 0.00149 0.00817 27 4ZZ -0.00731 0.01261 0.00000 -0.00185 -0.00935 28 4XY 0.00000 0.00000 -0.00056 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.01130 0.00000 0.00000 30 4YZ -0.00006 0.00034 0.00000 0.01157 -0.00086 31 3 C 1S -0.00436 0.00967 0.00000 -0.01108 -0.01108 32 2S 0.00967 -0.01959 -0.00001 0.02553 0.02553 33 2PX 0.00000 0.00000 -0.00155 -0.00001 0.00000 34 2PY 0.01108 -0.02553 0.00000 0.01756 0.02166 35 2PZ 0.01108 -0.02553 0.00000 0.02165 0.01756 36 3S 0.01955 -0.04989 -0.00001 0.06472 0.06473 37 3PX 0.00000 0.00001 -0.01195 -0.00001 -0.00001 38 3PY 0.01062 -0.02601 -0.00001 0.01966 0.03008 39 3PZ 0.01062 -0.02601 0.00000 0.03007 0.01967 40 4XX -0.00031 0.00104 0.00000 0.00018 0.00018 41 4YY -0.00028 0.00058 0.00000 0.00215 -0.00560 42 4ZZ -0.00028 0.00058 0.00000 -0.00560 0.00215 43 4XY 0.00000 0.00000 0.00114 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00114 0.00000 0.00000 45 4YZ -0.00288 0.00629 0.00000 -0.01040 -0.01040 46 4 C 1S 0.00833 -0.01526 -0.00001 0.06207 -0.01278 47 2S -0.01526 0.02164 0.00002 -0.12634 0.02509 48 2PX 0.00001 -0.00002 0.00124 0.00005 -0.00001 49 2PY -0.06206 0.12632 0.00004 -0.31833 0.03854 50 2PZ -0.01278 0.02508 0.00001 -0.03852 -0.01833 51 3S 0.00912 0.00414 0.00001 -0.13859 0.06145 52 3PX 0.00000 -0.00001 0.00194 0.00003 0.00000 53 3PY -0.01565 0.04377 0.00002 -0.15699 0.03405 54 3PZ -0.00522 0.00812 0.00000 -0.02895 -0.02693 55 4XX 0.00188 -0.00454 0.00000 0.00762 -0.00108 56 4YY -0.00731 0.01261 0.00000 -0.00935 -0.00184 57 4ZZ 0.00207 -0.00504 0.00000 0.00817 0.00148 58 4XY 0.00000 0.00000 0.01130 0.00000 0.00000 59 4XZ 0.00000 0.00000 -0.00056 0.00000 0.00000 60 4YZ -0.00005 0.00034 0.00000 -0.00086 0.01157 61 5 H 1S -0.05414 0.10498 -0.21921 0.10687 0.10690 62 2S -0.00879 0.02644 -0.19596 0.09475 0.09476 63 6 H 1S -0.05414 0.10498 0.21917 0.10692 0.10691 64 2S -0.00879 0.02644 0.19593 0.09480 0.09477 65 7 H 1S 0.00655 -0.01747 -0.01998 -0.01590 0.03135 66 2S 0.00653 -0.01475 -0.03879 -0.02720 0.05699 67 8 H 1S 0.00655 -0.01747 0.01998 -0.01589 0.03135 68 2S 0.00653 -0.01475 0.03880 -0.02718 0.05700 69 9 H 1S -0.00506 0.01197 -0.00100 -0.01117 -0.01117 70 2S -0.00799 0.01738 0.00307 -0.02636 -0.02636 71 10 H 1S -0.00506 0.01197 0.00101 -0.01118 -0.01118 72 2S -0.00799 0.01739 -0.00305 -0.02637 -0.02636 73 11 H 1S 0.00655 -0.01747 0.01998 0.03136 -0.01590 74 2S 0.00653 -0.01474 0.03880 0.05700 -0.02720 75 12 H 1S 0.00655 -0.01747 -0.01999 0.03135 -0.01590 76 2S 0.00653 -0.01474 -0.03881 0.05699 -0.02720 6 7 8 9 10 6 3S 0.27964 7 3PX 0.00000 0.08202 8 3PY -0.01463 0.00000 0.08941 9 3PZ -0.01465 0.00000 -0.00206 0.08940 10 4XX 0.00175 0.00000 0.00585 0.00585 0.00106 11 4YY -0.00351 0.00000 -0.00711 0.00292 -0.00023 12 4ZZ -0.00351 0.00000 0.00292 -0.00711 -0.00023 13 4XY 0.00000 0.00734 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00734 0.00000 0.00000 0.00000 15 4YZ 0.00139 0.00000 0.00386 0.00385 0.00038 16 2 C 1S 0.00912 0.00000 -0.00522 0.01565 0.00188 17 2S 0.00414 0.00000 0.00812 -0.04377 -0.00454 18 2PX -0.00001 0.00194 0.00001 0.00001 0.00000 19 2PY 0.06145 0.00001 -0.02693 -0.03405 -0.00108 20 2PZ 0.13859 0.00000 0.02895 -0.15699 -0.00762 21 3S -0.00956 0.00000 0.02437 -0.05275 -0.00375 22 3PX 0.00000 0.00141 0.00000 0.00000 0.00000 23 3PY 0.02437 0.00000 -0.01956 -0.01989 -0.00156 24 3PZ 0.05278 0.00000 0.01990 -0.07862 -0.00338 25 4XX -0.00375 0.00000 -0.00156 0.00338 0.00018 26 4YY -0.00723 0.00000 0.00172 0.00472 0.00026 27 4ZZ 0.01355 0.00000 -0.00083 -0.00509 -0.00020 28 4XY 0.00000 0.00012 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00499 0.00000 0.00000 0.00000 30 4YZ 0.00112 0.00000 0.00529 -0.00135 0.00042 31 3 C 1S 0.01955 0.00000 -0.01062 -0.01062 -0.00031 32 2S -0.04989 0.00000 0.02601 0.02601 0.00104 33 2PX 0.00001 -0.01195 -0.00001 -0.00001 0.00000 34 2PY -0.06472 -0.00001 0.01966 0.03007 -0.00018 35 2PZ -0.06473 0.00000 0.03008 0.01966 -0.00018 36 3S -0.08155 -0.00001 0.04384 0.04384 0.00342 37 3PX 0.00001 -0.01039 -0.00001 -0.00001 0.00000 38 3PY -0.04384 0.00000 0.01458 0.02197 0.00087 39 3PZ -0.04384 0.00000 0.02197 0.01459 0.00087 40 4XX 0.00342 0.00000 -0.00087 -0.00087 0.00011 41 4YY -0.00006 0.00000 0.00081 -0.00196 -0.00016 42 4ZZ -0.00006 0.00000 -0.00196 0.00081 -0.00016 43 4XY 0.00000 0.00101 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00101 0.00000 0.00000 0.00000 45 4YZ 0.00747 0.00000 -0.00479 -0.00479 -0.00059 46 4 C 1S 0.00911 0.00000 0.01566 -0.00522 0.00188 47 2S 0.00414 0.00001 -0.04379 0.00812 -0.00454 48 2PX -0.00002 0.00193 0.00002 0.00000 0.00000 49 2PY 0.13855 0.00002 -0.15699 0.02895 -0.00762 50 2PZ 0.06146 0.00000 -0.03405 -0.02694 -0.00108 51 3S -0.00956 0.00000 -0.05278 0.02437 -0.00375 52 3PX -0.00001 0.00141 0.00001 0.00000 0.00000 53 3PY 0.05275 0.00001 -0.07862 0.01989 -0.00338 54 3PZ 0.02437 0.00000 -0.01990 -0.01956 -0.00156 55 4XX -0.00375 0.00000 0.00338 -0.00156 0.00018 56 4YY 0.01355 0.00000 -0.00508 -0.00083 -0.00020 57 4ZZ -0.00723 0.00000 0.00472 0.00171 0.00026 58 4XY 0.00000 0.00499 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00012 0.00000 0.00000 0.00000 60 4YZ 0.00111 0.00000 -0.00135 0.00529 0.00042 61 5 H 1S 0.08400 -0.09809 0.05005 0.05006 0.00792 62 2S 0.00923 -0.08743 0.04537 0.04538 0.00630 63 6 H 1S 0.08401 0.09807 0.05007 0.05006 0.00792 64 2S 0.00924 0.08742 0.04539 0.04538 0.00630 65 7 H 1S -0.01822 -0.00763 -0.01602 0.01868 -0.00013 66 2S -0.01264 -0.01561 -0.01910 0.02767 0.00070 67 8 H 1S -0.01822 0.00764 -0.01602 0.01868 -0.00013 68 2S -0.01265 0.01561 -0.01910 0.02767 0.00070 69 9 H 1S 0.02307 -0.00665 -0.00857 -0.00857 -0.00013 70 2S 0.03434 -0.00432 -0.01811 -0.01810 -0.00106 71 10 H 1S 0.02308 0.00666 -0.00857 -0.00857 -0.00013 72 2S 0.03434 0.00433 -0.01811 -0.01811 -0.00106 73 11 H 1S -0.01821 0.00764 0.01868 -0.01602 -0.00013 74 2S -0.01263 0.01562 0.02767 -0.01910 0.00070 75 12 H 1S -0.01821 -0.00764 0.01868 -0.01602 -0.00013 76 2S -0.01263 -0.01562 0.02766 -0.01910 0.00070 11 12 13 14 15 11 4YY 0.00121 12 4ZZ -0.00040 0.00121 13 4XY 0.00000 0.00000 0.00098 14 4XZ 0.00000 0.00000 0.00070 0.00098 15 4YZ -0.00015 -0.00015 0.00000 0.00000 0.00099 16 2 C 1S 0.00207 -0.00731 0.00000 0.00000 0.00005 17 2S -0.00504 0.01261 0.00000 0.00000 -0.00034 18 2PX 0.00000 0.00000 -0.00056 -0.01130 0.00000 19 2PY 0.00148 -0.00184 0.00000 0.00000 -0.01157 20 2PZ -0.00817 0.00935 0.00000 0.00000 -0.00086 21 3S -0.00723 0.01355 0.00000 0.00000 -0.00111 22 3PX 0.00000 0.00000 0.00012 -0.00499 0.00000 23 3PY 0.00171 -0.00083 0.00000 0.00000 -0.00529 24 3PZ -0.00472 0.00508 0.00000 0.00000 -0.00135 25 4XX 0.00026 -0.00020 0.00000 0.00000 -0.00042 26 4YY 0.00017 -0.00020 0.00000 0.00000 0.00062 27 4ZZ -0.00020 -0.00003 0.00000 0.00000 -0.00014 28 4XY 0.00000 0.00000 0.00001 -0.00045 0.00000 29 4XZ 0.00000 0.00000 0.00045 0.00091 0.00000 30 4YZ -0.00062 0.00014 0.00000 0.00000 -0.00009 31 3 C 1S -0.00028 -0.00028 0.00000 0.00000 -0.00288 32 2S 0.00058 0.00058 0.00000 0.00000 0.00629 33 2PX 0.00000 0.00000 -0.00114 -0.00114 0.00000 34 2PY -0.00215 0.00560 0.00000 0.00000 0.01040 35 2PZ 0.00560 -0.00215 0.00000 0.00000 0.01040 36 3S -0.00006 -0.00006 0.00000 0.00000 0.00747 37 3PX 0.00000 0.00000 -0.00101 -0.00101 0.00000 38 3PY -0.00081 0.00196 0.00000 0.00000 0.00479 39 3PZ 0.00196 -0.00081 0.00000 0.00000 0.00479 40 4XX -0.00016 -0.00016 0.00000 0.00000 -0.00059 41 4YY -0.00042 0.00066 0.00000 0.00000 0.00009 42 4ZZ 0.00066 -0.00042 0.00000 0.00000 0.00009 43 4XY 0.00000 0.00000 0.00005 -0.00023 0.00000 44 4XZ 0.00000 0.00000 -0.00023 0.00005 0.00000 45 4YZ 0.00009 0.00009 0.00000 0.00000 -0.00023 46 4 C 1S -0.00731 0.00207 0.00000 0.00000 0.00006 47 2S 0.01261 -0.00504 0.00000 0.00000 -0.00034 48 2PX 0.00000 0.00000 -0.01130 -0.00056 0.00000 49 2PY 0.00935 -0.00817 0.00000 0.00000 -0.00086 50 2PZ -0.00185 0.00149 0.00000 0.00000 -0.01157 51 3S 0.01355 -0.00723 0.00000 0.00000 -0.00112 52 3PX 0.00000 0.00000 -0.00499 0.00012 0.00000 53 3PY 0.00509 -0.00472 0.00000 0.00000 -0.00135 54 3PZ -0.00083 0.00172 0.00000 0.00000 -0.00529 55 4XX -0.00020 0.00026 0.00000 0.00000 -0.00042 56 4YY -0.00003 -0.00020 0.00000 0.00000 -0.00014 57 4ZZ -0.00020 0.00017 0.00000 0.00000 0.00062 58 4XY 0.00000 0.00000 0.00091 0.00045 0.00000 59 4XZ 0.00000 0.00000 -0.00045 0.00001 0.00000 60 4YZ 0.00014 -0.00062 0.00000 0.00000 -0.00009 61 5 H 1S -0.00396 -0.00396 -0.00944 -0.00945 0.00546 62 2S -0.00251 -0.00251 -0.00905 -0.00905 0.00436 63 6 H 1S -0.00396 -0.00395 0.00944 0.00945 0.00546 64 2S -0.00251 -0.00251 0.00905 0.00905 0.00436 65 7 H 1S 0.00133 0.00118 -0.00108 -0.00687 -0.00274 66 2S 0.00260 -0.00202 -0.00186 -0.00694 -0.00198 67 8 H 1S 0.00133 0.00118 0.00108 0.00687 -0.00274 68 2S 0.00260 -0.00202 0.00186 0.00694 -0.00197 69 9 H 1S -0.00056 -0.00056 -0.00001 -0.00001 -0.00351 70 2S -0.00033 -0.00033 0.00077 0.00077 -0.00473 71 10 H 1S -0.00056 -0.00056 0.00001 0.00001 -0.00351 72 2S -0.00033 -0.00033 -0.00077 -0.00077 -0.00473 73 11 H 1S 0.00118 0.00133 0.00687 0.00108 -0.00273 74 2S -0.00202 0.00260 0.00694 0.00187 -0.00197 75 12 H 1S 0.00117 0.00133 -0.00687 -0.00108 -0.00274 76 2S -0.00202 0.00260 -0.00694 -0.00186 -0.00197 16 17 18 19 20 16 2 C 1S 2.05105 17 2S -0.05483 0.30804 18 2PX 0.00000 0.00000 0.40685 19 2PY -0.00135 0.00006 0.00000 0.38463 20 2PZ 0.00136 -0.00007 0.00000 -0.01167 0.38462 21 3S -0.18399 0.28132 0.00000 -0.02189 0.02186 22 3PX 0.00000 0.00000 0.18231 0.00000 0.00000 23 3PY 0.00294 0.00028 0.00000 0.18216 0.00048 24 3PZ -0.00294 -0.00029 0.00000 0.00049 0.18216 25 4XX -0.01878 0.00177 -0.00001 0.01310 -0.01310 26 4YY -0.01590 -0.00494 0.00001 -0.01587 -0.00607 27 4ZZ -0.01590 -0.00494 0.00000 0.00606 0.01588 28 4XY 0.00000 0.00000 0.01640 0.00001 0.00000 29 4XZ 0.00000 0.00000 -0.01640 0.00000 0.00000 30 4YZ 0.00235 -0.00478 0.00000 -0.00589 0.00590 31 3 C 1S 0.00833 -0.01526 -0.00001 0.06206 0.01278 32 2S -0.01526 0.02164 0.00002 -0.12632 -0.02508 33 2PX 0.00001 -0.00002 0.00124 0.00005 0.00001 34 2PY -0.06208 0.12634 0.00006 -0.31833 -0.03852 35 2PZ 0.01278 -0.02509 -0.00001 0.03853 -0.01833 36 3S 0.00911 0.00414 0.00003 -0.13855 -0.06146 37 3PX 0.00000 -0.00001 0.00193 0.00003 0.00001 38 3PY -0.01566 0.04379 0.00003 -0.15699 -0.03406 39 3PZ 0.00522 -0.00812 -0.00001 0.02895 -0.02694 40 4XX 0.00188 -0.00454 -0.00001 0.00762 0.00108 41 4YY -0.00731 0.01261 0.00001 -0.00935 0.00185 42 4ZZ 0.00207 -0.00504 0.00000 0.00817 -0.00149 43 4XY 0.00000 0.00000 0.01130 0.00001 0.00000 44 4XZ 0.00000 0.00000 0.00056 0.00000 0.00000 45 4YZ 0.00006 -0.00034 0.00000 0.00086 0.01157 46 4 C 1S -0.00436 0.00967 0.00000 -0.01108 0.01108 47 2S 0.00967 -0.01959 0.00000 0.02553 -0.02553 48 2PX 0.00000 0.00000 -0.00155 0.00000 0.00000 49 2PY 0.01108 -0.02553 0.00000 0.01756 -0.02166 50 2PZ -0.01108 0.02553 0.00000 -0.02165 0.01756 51 3S 0.01955 -0.04989 -0.00001 0.06473 -0.06472 52 3PX 0.00000 0.00000 -0.01195 0.00000 0.00000 53 3PY 0.01062 -0.02601 -0.00001 0.01967 -0.03007 54 3PZ -0.01062 0.02601 0.00000 -0.03008 0.01966 55 4XX -0.00031 0.00104 0.00000 0.00018 -0.00018 56 4YY -0.00028 0.00058 0.00000 0.00215 0.00560 57 4ZZ -0.00028 0.00058 0.00000 -0.00560 -0.00215 58 4XY 0.00000 0.00000 0.00114 0.00000 0.00000 59 4XZ 0.00000 0.00000 -0.00114 0.00000 0.00000 60 4YZ 0.00288 -0.00629 0.00000 0.01040 -0.01040 61 5 H 1S 0.00655 -0.01747 0.01999 -0.01590 -0.03136 62 2S 0.00653 -0.01474 0.03881 -0.02719 -0.05699 63 6 H 1S 0.00655 -0.01747 -0.01998 -0.01590 -0.03136 64 2S 0.00653 -0.01474 -0.03880 -0.02720 -0.05699 65 7 H 1S -0.05414 0.10498 0.21917 0.10695 -0.10689 66 2S -0.00879 0.02644 0.19593 0.09481 -0.09477 67 8 H 1S -0.05414 0.10498 -0.21921 0.10686 -0.10689 68 2S -0.00879 0.02644 -0.19597 0.09473 -0.09477 69 9 H 1S 0.00655 -0.01747 -0.01999 0.03135 0.01589 70 2S 0.00653 -0.01475 -0.03880 0.05699 0.02719 71 10 H 1S 0.00655 -0.01747 0.01997 0.03135 0.01590 72 2S 0.00653 -0.01475 0.03878 0.05700 0.02719 73 11 H 1S -0.00506 0.01197 0.00101 -0.01117 0.01118 74 2S -0.00799 0.01739 -0.00306 -0.02636 0.02637 75 12 H 1S -0.00506 0.01197 -0.00100 -0.01118 0.01118 76 2S -0.00799 0.01739 0.00306 -0.02636 0.02637 21 22 23 24 25 21 3S 0.27964 22 3PX 0.00000 0.08202 23 3PY -0.01465 0.00000 0.08941 24 3PZ 0.01463 0.00000 0.00206 0.08941 25 4XX 0.00175 0.00000 0.00585 -0.00585 0.00106 26 4YY -0.00351 0.00000 -0.00711 -0.00292 -0.00023 27 4ZZ -0.00351 0.00000 0.00292 0.00711 -0.00023 28 4XY 0.00000 0.00734 0.00000 0.00000 0.00000 29 4XZ 0.00000 -0.00734 0.00000 0.00000 0.00000 30 4YZ -0.00139 0.00000 -0.00385 0.00386 -0.00038 31 3 C 1S 0.00912 0.00000 0.01565 0.00522 0.00188 32 2S 0.00414 0.00001 -0.04377 -0.00811 -0.00454 33 2PX -0.00002 0.00194 0.00003 0.00001 0.00001 34 2PY 0.13859 0.00003 -0.15699 -0.02895 -0.00762 35 2PZ -0.06145 -0.00001 0.03405 -0.02693 0.00108 36 3S -0.00956 0.00001 -0.05275 -0.02437 -0.00375 37 3PX -0.00001 0.00141 0.00001 0.00000 0.00000 38 3PY 0.05278 0.00002 -0.07862 -0.01990 -0.00338 39 3PZ -0.02437 0.00000 0.01989 -0.01956 0.00156 40 4XX -0.00375 0.00000 0.00338 0.00156 0.00018 41 4YY 0.01355 0.00000 -0.00509 0.00083 -0.00020 42 4ZZ -0.00723 0.00000 0.00472 -0.00172 0.00026 43 4XY 0.00000 0.00499 0.00000 0.00000 0.00000 44 4XZ 0.00000 -0.00012 0.00000 0.00000 0.00000 45 4YZ -0.00112 0.00000 0.00135 0.00529 -0.00042 46 4 C 1S 0.01955 0.00000 -0.01062 0.01062 -0.00031 47 2S -0.04989 0.00000 0.02601 -0.02601 0.00104 48 2PX 0.00001 -0.01195 0.00000 0.00000 0.00000 49 2PY -0.06473 -0.00001 0.01966 -0.03008 -0.00018 50 2PZ 0.06472 0.00001 -0.03007 0.01966 0.00018 51 3S -0.08155 -0.00001 0.04384 -0.04384 0.00342 52 3PX 0.00001 -0.01039 0.00000 0.00000 0.00000 53 3PY -0.04384 0.00000 0.01459 -0.02197 0.00087 54 3PZ 0.04384 0.00000 -0.02197 0.01458 -0.00087 55 4XX 0.00342 0.00000 -0.00087 0.00087 0.00011 56 4YY -0.00006 0.00000 0.00081 0.00196 -0.00016 57 4ZZ -0.00006 0.00000 -0.00196 -0.00081 -0.00016 58 4XY 0.00000 0.00101 0.00000 0.00000 0.00000 59 4XZ 0.00000 -0.00101 0.00000 0.00000 0.00000 60 4YZ -0.00747 0.00000 0.00479 -0.00479 0.00059 61 5 H 1S -0.01821 0.00765 -0.01602 -0.01868 -0.00013 62 2S -0.01263 0.01562 -0.01910 -0.02767 0.00070 63 6 H 1S -0.01821 -0.00764 -0.01602 -0.01868 -0.00013 64 2S -0.01263 -0.01562 -0.01910 -0.02766 0.00070 65 7 H 1S 0.08400 0.09807 0.05008 -0.05006 0.00792 66 2S 0.00924 0.08742 0.04540 -0.04538 0.00629 67 8 H 1S 0.08401 -0.09809 0.05004 -0.05006 0.00792 68 2S 0.00924 -0.08744 0.04536 -0.04538 0.00630 69 9 H 1S -0.01822 -0.00764 0.01868 0.01602 -0.00013 70 2S -0.01265 -0.01561 0.02767 0.01910 0.00071 71 10 H 1S -0.01822 0.00763 0.01868 0.01602 -0.00013 72 2S -0.01264 0.01560 0.02767 0.01910 0.00070 73 11 H 1S 0.02308 0.00666 -0.00857 0.00857 -0.00013 74 2S 0.03434 0.00433 -0.01811 0.01811 -0.00106 75 12 H 1S 0.02308 -0.00665 -0.00857 0.00857 -0.00013 76 2S 0.03434 -0.00432 -0.01811 0.01811 -0.00106 26 27 28 29 30 26 4YY 0.00121 27 4ZZ -0.00040 0.00121 28 4XY 0.00000 0.00000 0.00098 29 4XZ 0.00000 0.00000 -0.00070 0.00098 30 4YZ 0.00015 0.00015 0.00000 0.00000 0.00099 31 3 C 1S -0.00731 0.00207 0.00000 0.00000 -0.00005 32 2S 0.01261 -0.00504 0.00000 0.00000 0.00034 33 2PX -0.00001 0.00000 -0.01130 0.00056 0.00000 34 2PY 0.00935 -0.00817 -0.00001 0.00000 0.00086 35 2PZ 0.00184 -0.00148 0.00000 0.00000 -0.01157 36 3S 0.01355 -0.00723 0.00000 0.00000 0.00111 37 3PX 0.00000 0.00000 -0.00499 -0.00012 0.00000 38 3PY 0.00508 -0.00472 0.00000 0.00000 0.00135 39 3PZ 0.00083 -0.00171 0.00000 0.00000 -0.00529 40 4XX -0.00020 0.00026 0.00000 0.00000 0.00042 41 4YY -0.00003 -0.00020 0.00000 0.00000 0.00014 42 4ZZ -0.00020 0.00017 0.00000 0.00000 -0.00062 43 4XY 0.00000 0.00000 0.00091 -0.00045 0.00000 44 4XZ 0.00000 0.00000 0.00045 0.00001 0.00000 45 4YZ -0.00014 0.00062 0.00000 0.00000 -0.00009 46 4 C 1S -0.00028 -0.00028 0.00000 0.00000 0.00288 47 2S 0.00058 0.00058 0.00000 0.00000 -0.00629 48 2PX 0.00000 0.00000 -0.00114 0.00114 0.00000 49 2PY -0.00215 0.00560 0.00000 0.00000 -0.01040 50 2PZ -0.00560 0.00215 0.00000 0.00000 0.01040 51 3S -0.00006 -0.00006 0.00000 0.00000 -0.00747 52 3PX 0.00000 0.00000 -0.00101 0.00101 0.00000 53 3PY -0.00081 0.00196 0.00000 0.00000 -0.00479 54 3PZ -0.00196 0.00081 0.00000 0.00000 0.00479 55 4XX -0.00016 -0.00016 0.00000 0.00000 0.00059 56 4YY -0.00042 0.00066 0.00000 0.00000 -0.00009 57 4ZZ 0.00066 -0.00042 0.00000 0.00000 -0.00009 58 4XY 0.00000 0.00000 0.00005 0.00023 0.00000 59 4XZ 0.00000 0.00000 0.00023 0.00005 0.00000 60 4YZ -0.00009 -0.00009 0.00000 0.00000 -0.00023 61 5 H 1S 0.00133 0.00118 0.00108 -0.00687 0.00273 62 2S 0.00260 -0.00202 0.00186 -0.00694 0.00197 63 6 H 1S 0.00133 0.00118 -0.00108 0.00687 0.00274 64 2S 0.00260 -0.00202 -0.00187 0.00694 0.00197 65 7 H 1S -0.00395 -0.00396 0.00945 -0.00944 -0.00546 66 2S -0.00251 -0.00251 0.00905 -0.00905 -0.00436 67 8 H 1S -0.00396 -0.00396 -0.00944 0.00944 -0.00546 68 2S -0.00251 -0.00251 -0.00905 0.00905 -0.00436 69 9 H 1S 0.00118 0.00133 -0.00687 0.00108 0.00274 70 2S -0.00202 0.00260 -0.00694 0.00186 0.00197 71 10 H 1S 0.00118 0.00133 0.00687 -0.00108 0.00274 72 2S -0.00202 0.00260 0.00694 -0.00186 0.00197 73 11 H 1S -0.00056 -0.00056 0.00001 -0.00001 0.00351 74 2S -0.00033 -0.00033 -0.00077 0.00077 0.00473 75 12 H 1S -0.00056 -0.00056 -0.00001 0.00001 0.00351 76 2S -0.00033 -0.00033 0.00077 -0.00077 0.00473 31 32 33 34 35 31 3 C 1S 2.05105 32 2S -0.05483 0.30804 33 2PX 0.00000 0.00000 0.40685 34 2PY 0.00136 -0.00007 0.00000 0.38462 35 2PZ 0.00135 -0.00006 0.00000 0.01167 0.38463 36 3S -0.18399 0.28132 0.00000 0.02186 0.02189 37 3PX 0.00000 0.00000 0.18231 0.00000 0.00000 38 3PY -0.00294 -0.00029 0.00000 0.18216 -0.00049 39 3PZ -0.00294 -0.00028 0.00000 -0.00048 0.18216 40 4XX -0.01878 0.00177 0.00001 -0.01310 -0.01310 41 4YY -0.01590 -0.00494 -0.00001 0.01588 -0.00606 42 4ZZ -0.01590 -0.00494 0.00000 -0.00607 0.01587 43 4XY 0.00000 0.00000 -0.01640 -0.00001 0.00000 44 4XZ 0.00000 0.00000 -0.01640 0.00000 0.00000 45 4YZ -0.00235 0.00478 0.00000 -0.00590 -0.00589 46 4 C 1S 0.00833 -0.01526 0.00000 0.01278 -0.06206 47 2S -0.01526 0.02164 0.00000 -0.02508 0.12632 48 2PX -0.00001 0.00001 0.00124 0.00000 0.00002 49 2PY 0.01278 -0.02509 0.00001 -0.01833 -0.03854 50 2PZ 0.06207 -0.12634 0.00001 0.03852 -0.31833 51 3S 0.00911 0.00414 0.00000 -0.06146 0.13855 52 3PX 0.00000 0.00000 0.00193 0.00000 0.00001 53 3PY 0.00522 -0.00812 0.00001 -0.02694 -0.02895 54 3PZ 0.01566 -0.04379 0.00000 0.03406 -0.15700 55 4XX 0.00188 -0.00454 0.00000 0.00108 -0.00762 56 4YY 0.00207 -0.00504 0.00000 -0.00149 -0.00817 57 4ZZ -0.00731 0.01261 0.00000 0.00185 0.00935 58 4XY 0.00000 0.00000 0.00056 0.00000 0.00000 59 4XZ 0.00000 0.00000 -0.01130 0.00000 0.00000 60 4YZ -0.00006 0.00034 0.00000 -0.01157 0.00086 61 5 H 1S -0.00506 0.01197 0.00100 0.01118 0.01118 62 2S -0.00799 0.01739 -0.00306 0.02637 0.02636 63 6 H 1S -0.00506 0.01197 -0.00101 0.01117 0.01117 64 2S -0.00799 0.01738 0.00305 0.02637 0.02636 65 7 H 1S 0.00655 -0.01747 -0.01998 -0.03136 0.01590 66 2S 0.00653 -0.01474 -0.03879 -0.05700 0.02720 67 8 H 1S 0.00655 -0.01747 0.01999 -0.03135 0.01590 68 2S 0.00653 -0.01474 0.03881 -0.05698 0.02720 69 9 H 1S -0.05414 0.10498 0.21922 -0.10685 -0.10689 70 2S -0.00879 0.02644 0.19597 -0.09474 -0.09475 71 10 H 1S -0.05414 0.10498 -0.21916 -0.10693 -0.10692 72 2S -0.00879 0.02644 -0.19592 -0.09481 -0.09478 73 11 H 1S 0.00655 -0.01747 0.01998 0.01590 -0.03135 74 2S 0.00653 -0.01475 0.03879 0.02719 -0.05699 75 12 H 1S 0.00655 -0.01747 -0.01998 0.01589 -0.03135 76 2S 0.00653 -0.01475 -0.03879 0.02718 -0.05700 36 37 38 39 40 36 3S 0.27964 37 3PX 0.00000 0.08202 38 3PY 0.01463 0.00000 0.08941 39 3PZ 0.01465 0.00000 -0.00206 0.08941 40 4XX 0.00175 0.00000 -0.00585 -0.00585 0.00106 41 4YY -0.00351 0.00000 0.00711 -0.00292 -0.00023 42 4ZZ -0.00351 0.00000 -0.00292 0.00711 -0.00023 43 4XY 0.00000 -0.00734 0.00000 0.00000 0.00000 44 4XZ 0.00000 -0.00734 0.00000 0.00000 0.00000 45 4YZ 0.00139 0.00000 -0.00386 -0.00385 0.00038 46 4 C 1S 0.00912 0.00000 0.00522 -0.01565 0.00188 47 2S 0.00414 0.00000 -0.00812 0.04377 -0.00454 48 2PX 0.00002 0.00194 0.00000 0.00001 0.00000 49 2PY -0.06146 0.00001 -0.02693 -0.03405 0.00108 50 2PZ -0.13859 0.00000 0.02895 -0.15699 0.00762 51 3S -0.00956 0.00000 -0.02437 0.05275 -0.00375 52 3PX 0.00001 0.00141 0.00000 0.00001 0.00000 53 3PY -0.02437 0.00001 -0.01956 -0.01989 0.00156 54 3PZ -0.05278 0.00000 0.01990 -0.07862 0.00338 55 4XX -0.00375 0.00000 0.00156 -0.00338 0.00018 56 4YY -0.00723 0.00000 -0.00172 -0.00472 0.00026 57 4ZZ 0.01355 0.00000 0.00083 0.00509 -0.00020 58 4XY 0.00000 -0.00012 0.00000 0.00000 0.00000 59 4XZ 0.00000 -0.00499 0.00000 0.00000 0.00000 60 4YZ 0.00112 0.00000 -0.00529 0.00135 0.00042 61 5 H 1S 0.02308 0.00665 0.00857 0.00857 -0.00013 62 2S 0.03434 0.00432 0.01811 0.01811 -0.00106 63 6 H 1S 0.02308 -0.00666 0.00856 0.00857 -0.00013 64 2S 0.03434 -0.00433 0.01811 0.01811 -0.00106 65 7 H 1S -0.01821 -0.00764 -0.01868 0.01602 -0.00013 66 2S -0.01262 -0.01561 -0.02767 0.01910 0.00070 67 8 H 1S -0.01821 0.00764 -0.01868 0.01602 -0.00013 68 2S -0.01263 0.01562 -0.02766 0.01910 0.00071 69 9 H 1S 0.08401 0.09809 -0.05004 -0.05006 0.00792 70 2S 0.00924 0.08744 -0.04537 -0.04537 0.00630 71 10 H 1S 0.08400 -0.09807 -0.05008 -0.05007 0.00792 72 2S 0.00924 -0.08741 -0.04540 -0.04539 0.00629 73 11 H 1S -0.01822 0.00763 0.01602 -0.01868 -0.00013 74 2S -0.01264 0.01561 0.01910 -0.02767 0.00070 75 12 H 1S -0.01822 -0.00764 0.01602 -0.01868 -0.00013 76 2S -0.01264 -0.01561 0.01910 -0.02767 0.00070 41 42 43 44 45 41 4YY 0.00121 42 4ZZ -0.00040 0.00121 43 4XY 0.00000 0.00000 0.00098 44 4XZ 0.00000 0.00000 0.00070 0.00098 45 4YZ -0.00015 -0.00015 0.00000 0.00000 0.00099 46 4 C 1S 0.00207 -0.00731 0.00000 0.00000 0.00005 47 2S -0.00504 0.01261 0.00000 0.00000 -0.00034 48 2PX 0.00000 0.00000 0.00056 0.01130 0.00000 49 2PY -0.00148 0.00184 0.00000 0.00000 0.01157 50 2PZ 0.00817 -0.00935 0.00000 0.00000 0.00086 51 3S -0.00723 0.01355 0.00000 0.00000 -0.00111 52 3PX 0.00000 0.00000 -0.00012 0.00499 0.00000 53 3PY -0.00171 0.00083 0.00000 0.00000 0.00529 54 3PZ 0.00472 -0.00508 0.00000 0.00000 0.00135 55 4XX 0.00026 -0.00020 0.00000 0.00000 -0.00042 56 4YY 0.00017 -0.00020 0.00000 0.00000 0.00062 57 4ZZ -0.00020 -0.00003 0.00000 0.00000 -0.00014 58 4XY 0.00000 0.00000 0.00001 -0.00045 0.00000 59 4XZ 0.00000 0.00000 0.00045 0.00091 0.00000 60 4YZ -0.00062 0.00014 0.00000 0.00000 -0.00009 61 5 H 1S -0.00056 -0.00056 -0.00001 -0.00001 -0.00351 62 2S -0.00033 -0.00033 0.00077 0.00077 -0.00473 63 6 H 1S -0.00056 -0.00056 0.00001 0.00001 -0.00351 64 2S -0.00033 -0.00033 -0.00077 -0.00077 -0.00473 65 7 H 1S 0.00118 0.00133 0.00687 0.00108 -0.00274 66 2S -0.00202 0.00260 0.00694 0.00187 -0.00197 67 8 H 1S 0.00117 0.00133 -0.00687 -0.00108 -0.00274 68 2S -0.00202 0.00260 -0.00694 -0.00187 -0.00197 69 9 H 1S -0.00396 -0.00396 -0.00944 -0.00945 0.00546 70 2S -0.00251 -0.00251 -0.00905 -0.00905 0.00436 71 10 H 1S -0.00395 -0.00395 0.00945 0.00945 0.00546 72 2S -0.00251 -0.00251 0.00905 0.00905 0.00436 73 11 H 1S 0.00133 0.00118 -0.00108 -0.00687 -0.00274 74 2S 0.00260 -0.00202 -0.00186 -0.00694 -0.00198 75 12 H 1S 0.00133 0.00118 0.00108 0.00687 -0.00274 76 2S 0.00260 -0.00202 0.00186 0.00694 -0.00197 46 47 48 49 50 46 4 C 1S 2.05105 47 2S -0.05483 0.30804 48 2PX 0.00000 0.00000 0.40685 49 2PY 0.00135 -0.00006 0.00000 0.38463 50 2PZ -0.00136 0.00007 0.00000 -0.01167 0.38461 51 3S -0.18399 0.28132 0.00000 0.02189 -0.02186 52 3PX 0.00000 0.00000 0.18231 0.00000 0.00000 53 3PY -0.00294 -0.00028 0.00000 0.18216 0.00048 54 3PZ 0.00294 0.00029 0.00000 0.00049 0.18216 55 4XX -0.01878 0.00177 0.00000 -0.01310 0.01310 56 4YY -0.01590 -0.00494 -0.00001 0.01587 0.00607 57 4ZZ -0.01590 -0.00494 0.00000 -0.00606 -0.01588 58 4XY 0.00000 0.00000 -0.01640 -0.00001 0.00000 59 4XZ 0.00000 0.00000 0.01640 0.00000 0.00000 60 4YZ 0.00235 -0.00478 0.00000 0.00589 -0.00590 61 5 H 1S 0.00655 -0.01747 0.01998 -0.03135 -0.01589 62 2S 0.00653 -0.01475 0.03880 -0.05699 -0.02719 63 6 H 1S 0.00655 -0.01747 -0.01997 -0.03135 -0.01590 64 2S 0.00653 -0.01475 -0.03878 -0.05700 -0.02719 65 7 H 1S -0.00506 0.01198 -0.00100 0.01118 -0.01118 66 2S -0.00799 0.01739 0.00306 0.02637 -0.02637 67 8 H 1S -0.00506 0.01197 0.00100 0.01117 -0.01117 68 2S -0.00799 0.01738 -0.00306 0.02636 -0.02636 69 9 H 1S 0.00655 -0.01747 -0.01999 0.01590 0.03135 70 2S 0.00653 -0.01474 -0.03881 0.02719 0.05699 71 10 H 1S 0.00655 -0.01747 0.01998 0.01590 0.03136 72 2S 0.00653 -0.01474 0.03879 0.02720 0.05699 73 11 H 1S -0.05414 0.10498 -0.21918 -0.10693 0.10688 74 2S -0.00879 0.02644 -0.19594 -0.09480 0.09476 75 12 H 1S -0.05414 0.10498 0.21920 -0.10687 0.10690 76 2S -0.00879 0.02644 0.19596 -0.09474 0.09478 51 52 53 54 55 51 3S 0.27964 52 3PX 0.00000 0.08202 53 3PY 0.01465 0.00000 0.08941 54 3PZ -0.01463 0.00000 0.00206 0.08941 55 4XX 0.00175 0.00000 -0.00585 0.00585 0.00106 56 4YY -0.00351 0.00000 0.00711 0.00292 -0.00023 57 4ZZ -0.00351 0.00000 -0.00292 -0.00711 -0.00023 58 4XY 0.00000 -0.00734 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00734 0.00000 0.00000 0.00000 60 4YZ -0.00139 0.00000 0.00385 -0.00386 -0.00038 61 5 H 1S -0.01822 0.00764 -0.01868 -0.01602 -0.00013 62 2S -0.01264 0.01561 -0.02767 -0.01910 0.00070 63 6 H 1S -0.01822 -0.00763 -0.01868 -0.01602 -0.00013 64 2S -0.01265 -0.01560 -0.02767 -0.01910 0.00070 65 7 H 1S 0.02308 -0.00666 0.00857 -0.00857 -0.00013 66 2S 0.03434 -0.00433 0.01811 -0.01811 -0.00106 67 8 H 1S 0.02307 0.00665 0.00857 -0.00857 -0.00013 68 2S 0.03433 0.00432 0.01811 -0.01811 -0.00106 69 9 H 1S -0.01821 -0.00765 0.01602 0.01868 -0.00013 70 2S -0.01263 -0.01562 0.01910 0.02766 0.00070 71 10 H 1S -0.01821 0.00764 0.01602 0.01868 -0.00013 72 2S -0.01262 0.01561 0.01911 0.02767 0.00070 73 11 H 1S 0.08401 -0.09808 -0.05008 0.05006 0.00792 74 2S 0.00924 -0.08742 -0.04539 0.04538 0.00630 75 12 H 1S 0.08400 0.09809 -0.05005 0.05007 0.00792 76 2S 0.00924 0.08743 -0.04537 0.04539 0.00630 56 57 58 59 60 56 4YY 0.00121 57 4ZZ -0.00040 0.00121 58 4XY 0.00000 0.00000 0.00098 59 4XZ 0.00000 0.00000 -0.00070 0.00098 60 4YZ 0.00015 0.00015 0.00000 0.00000 0.00099 61 5 H 1S 0.00118 0.00133 -0.00687 0.00108 0.00274 62 2S -0.00202 0.00260 -0.00694 0.00186 0.00197 63 6 H 1S 0.00118 0.00133 0.00687 -0.00108 0.00274 64 2S -0.00202 0.00260 0.00694 -0.00186 0.00197 65 7 H 1S -0.00056 -0.00056 0.00001 -0.00001 0.00351 66 2S -0.00033 -0.00033 -0.00077 0.00077 0.00473 67 8 H 1S -0.00056 -0.00056 -0.00001 0.00001 0.00351 68 2S -0.00033 -0.00033 0.00077 -0.00077 0.00473 69 9 H 1S 0.00133 0.00118 0.00108 -0.00687 0.00273 70 2S 0.00260 -0.00202 0.00186 -0.00694 0.00197 71 10 H 1S 0.00133 0.00118 -0.00108 0.00687 0.00274 72 2S 0.00260 -0.00202 -0.00187 0.00694 0.00197 73 11 H 1S -0.00395 -0.00396 0.00945 -0.00944 -0.00546 74 2S -0.00251 -0.00251 0.00905 -0.00905 -0.00436 75 12 H 1S -0.00396 -0.00396 -0.00945 0.00944 -0.00546 76 2S -0.00251 -0.00251 -0.00905 0.00905 -0.00436 61 62 63 64 65 61 5 H 1S 0.21476 62 2S 0.17081 0.15176 63 6 H 1S -0.02562 -0.04835 0.21476 64 2S -0.04835 -0.05239 0.17081 0.15176 65 7 H 1S 0.01856 0.03250 -0.02521 -0.02960 0.21476 66 2S 0.03250 0.04249 -0.02960 -0.03441 0.17081 67 8 H 1S -0.02521 -0.02960 0.01857 0.03250 -0.02562 68 2S -0.02960 -0.03441 0.03250 0.04249 -0.04835 69 9 H 1S -0.00662 -0.01770 -0.00367 -0.00654 -0.02521 70 2S -0.01771 -0.03033 -0.00654 -0.00839 -0.02960 71 10 H 1S -0.00367 -0.00654 -0.00662 -0.01771 0.01856 72 2S -0.00654 -0.00840 -0.01770 -0.03034 0.03250 73 11 H 1S -0.02521 -0.02960 0.01857 0.03250 -0.00662 74 2S -0.02960 -0.03441 0.03250 0.04249 -0.01771 75 12 H 1S 0.01857 0.03250 -0.02521 -0.02960 -0.00367 76 2S 0.03250 0.04249 -0.02960 -0.03441 -0.00654 66 67 68 69 70 66 2S 0.15176 67 8 H 1S -0.04835 0.21476 68 2S -0.05239 0.17081 0.15176 69 9 H 1S -0.02960 0.01857 0.03250 0.21476 70 2S -0.03441 0.03250 0.04249 0.17081 0.15176 71 10 H 1S 0.03250 -0.02521 -0.02960 -0.02562 -0.04835 72 2S 0.04248 -0.02960 -0.03441 -0.04835 -0.05239 73 11 H 1S -0.01770 -0.00367 -0.00654 0.01857 0.03250 74 2S -0.03034 -0.00654 -0.00839 0.03250 0.04249 75 12 H 1S -0.00654 -0.00662 -0.01770 -0.02521 -0.02960 76 2S -0.00840 -0.01770 -0.03033 -0.02960 -0.03441 71 72 73 74 75 71 10 H 1S 0.21476 72 2S 0.17081 0.15176 73 11 H 1S -0.02521 -0.02960 0.21476 74 2S -0.02960 -0.03441 0.17081 0.15175 75 12 H 1S 0.01856 0.03250 -0.02562 -0.04835 0.21476 76 2S 0.03250 0.04249 -0.04835 -0.05239 0.17081 76 76 2S 0.15176 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05105 2 2S -0.01201 0.30804 3 2PX 0.00000 0.00000 0.40685 4 2PY 0.00000 0.00000 0.00000 0.38462 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.38463 6 3S -0.03390 0.22851 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10387 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10379 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.10378 10 4XX -0.00149 0.00126 0.00000 0.00000 0.00000 11 4YY -0.00126 -0.00351 0.00000 0.00000 0.00000 12 4ZZ -0.00126 -0.00351 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 -0.00010 0.00000 0.00000 -0.00105 17 2S -0.00010 0.00250 0.00000 0.00000 0.02258 18 2PX 0.00000 0.00000 0.00008 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.00111 0.00000 20 2PZ -0.00105 0.02258 0.00000 0.00000 0.07825 21 3S 0.00041 0.00113 0.00000 0.00000 0.03045 22 3PX 0.00000 0.00000 0.00035 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.00490 0.00000 24 3PZ -0.00164 0.02162 0.00000 0.00000 0.03651 25 4XX 0.00000 -0.00021 0.00000 0.00000 -0.00061 26 4YY 0.00000 -0.00023 0.00000 0.00000 -0.00065 27 4ZZ -0.00012 0.00268 0.00000 0.00000 0.00284 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00112 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00115 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00023 0.00000 -0.00043 -0.00043 33 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 34 2PY 0.00000 -0.00043 0.00000 -0.00035 -0.00054 35 2PZ 0.00000 -0.00043 0.00000 -0.00054 -0.00035 36 3S 0.00022 -0.00453 0.00000 -0.00456 -0.00456 37 3PX 0.00000 0.00000 -0.00070 0.00000 0.00000 38 3PY 0.00027 -0.00430 0.00000 -0.00146 -0.00398 39 3PZ 0.00027 -0.00430 0.00000 -0.00398 -0.00146 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00001 0.00000 -0.00004 0.00013 42 4ZZ 0.00000 0.00001 0.00000 0.00013 -0.00004 43 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 45 4YZ 0.00000 0.00012 0.00000 0.00027 0.00027 46 4 C 1S 0.00000 -0.00010 0.00000 -0.00105 0.00000 47 2S -0.00010 0.00250 0.00000 0.02258 0.00000 48 2PX 0.00000 0.00000 0.00008 0.00000 0.00000 49 2PY -0.00105 0.02258 0.00000 0.07824 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00111 51 3S 0.00041 0.00113 0.00000 0.03045 0.00000 52 3PX 0.00000 0.00000 0.00035 0.00000 0.00000 53 3PY -0.00164 0.02161 0.00000 0.03651 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00490 55 4XX 0.00000 -0.00021 0.00000 -0.00061 0.00000 56 4YY -0.00012 0.00268 0.00000 0.00284 0.00000 57 4ZZ 0.00000 -0.00023 0.00000 -0.00065 0.00000 58 4XY 0.00000 0.00000 0.00112 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00115 61 5 H 1S -0.00173 0.02841 0.06482 0.01633 0.01634 62 2S -0.00081 0.01253 0.04203 0.01050 0.01051 63 6 H 1S -0.00173 0.02841 0.06480 0.01634 0.01634 64 2S -0.00081 0.01253 0.04202 0.01051 0.01051 65 7 H 1S 0.00000 -0.00008 -0.00008 -0.00003 -0.00029 66 2S 0.00007 -0.00130 -0.00145 -0.00053 -0.00487 67 8 H 1S 0.00000 -0.00008 -0.00008 -0.00003 -0.00029 68 2S 0.00007 -0.00130 -0.00146 -0.00053 -0.00487 69 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S -0.00001 0.00028 0.00002 0.00040 0.00040 71 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S -0.00001 0.00028 0.00002 0.00040 0.00040 73 11 H 1S 0.00000 -0.00008 -0.00008 -0.00029 -0.00003 74 2S 0.00007 -0.00130 -0.00145 -0.00487 -0.00053 75 12 H 1S 0.00000 -0.00008 -0.00008 -0.00029 -0.00003 76 2S 0.00007 -0.00130 -0.00146 -0.00487 -0.00053 6 7 8 9 10 6 3S 0.27964 7 3PX 0.00000 0.08202 8 3PY 0.00000 0.00000 0.08941 9 3PZ 0.00000 0.00000 0.00000 0.08940 10 4XX 0.00110 0.00000 0.00000 0.00000 0.00106 11 4YY -0.00221 0.00000 0.00000 0.00000 -0.00008 12 4ZZ -0.00221 0.00000 0.00000 0.00000 -0.00008 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 0.00041 0.00000 0.00000 -0.00164 0.00000 17 2S 0.00113 0.00000 0.00000 0.02161 -0.00021 18 2PX 0.00000 0.00035 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.00490 0.00000 0.00000 20 2PZ 0.03045 0.00000 0.00000 0.03651 -0.00061 21 3S -0.00461 0.00000 0.00000 0.03071 -0.00071 22 3PX 0.00000 0.00068 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 -0.00942 0.00000 0.00000 24 3PZ 0.03073 0.00000 0.00000 0.01747 -0.00127 25 4XX -0.00071 0.00000 0.00000 -0.00127 0.00001 26 4YY -0.00136 0.00000 0.00000 -0.00178 0.00000 27 4ZZ 0.00385 0.00000 0.00000 0.00208 -0.00002 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00069 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00073 0.00000 0.00000 31 3 C 1S 0.00022 0.00000 0.00027 0.00027 0.00000 32 2S -0.00453 0.00000 -0.00430 -0.00430 0.00000 33 2PX 0.00000 -0.00070 0.00000 0.00000 0.00000 34 2PY -0.00456 0.00000 -0.00146 -0.00398 0.00000 35 2PZ -0.00456 0.00000 -0.00398 -0.00146 0.00000 36 3S -0.01891 0.00000 -0.01229 -0.01229 0.00019 37 3PX 0.00000 -0.00241 0.00000 0.00000 0.00000 38 3PY -0.01229 0.00000 -0.00156 -0.00745 0.00010 39 3PZ -0.01229 0.00000 -0.00745 -0.00156 0.00010 40 4XX 0.00019 0.00000 0.00010 0.00010 0.00000 41 4YY -0.00001 0.00000 -0.00010 0.00033 0.00000 42 4ZZ -0.00001 0.00000 0.00033 -0.00010 0.00000 43 4XY 0.00000 0.00004 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00004 0.00000 0.00000 0.00000 45 4YZ 0.00037 0.00000 0.00028 0.00028 0.00000 46 4 C 1S 0.00041 0.00000 -0.00164 0.00000 0.00000 47 2S 0.00113 0.00000 0.02162 0.00000 -0.00021 48 2PX 0.00000 0.00035 0.00000 0.00000 0.00000 49 2PY 0.03045 0.00000 0.03652 0.00000 -0.00061 50 2PZ 0.00000 0.00000 0.00000 -0.00490 0.00000 51 3S -0.00461 0.00000 0.03073 0.00000 -0.00071 52 3PX 0.00000 0.00068 0.00000 0.00000 0.00000 53 3PY 0.03071 0.00000 0.01747 0.00000 -0.00127 54 3PZ 0.00000 0.00000 0.00000 -0.00942 0.00000 55 4XX -0.00071 0.00000 -0.00127 0.00000 0.00001 56 4YY 0.00385 0.00000 0.00208 0.00000 -0.00002 57 4ZZ -0.00136 0.00000 -0.00178 0.00000 0.00000 58 4XY 0.00000 0.00069 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00073 0.00000 61 5 H 1S 0.03151 0.04076 0.01074 0.01075 0.00266 62 2S 0.00649 0.04119 0.01104 0.01105 0.00253 63 6 H 1S 0.03151 0.04074 0.01075 0.01075 0.00265 64 2S 0.00649 0.04117 0.01105 0.01105 0.00253 65 7 H 1S -0.00106 -0.00049 -0.00053 -0.00272 0.00000 66 2S -0.00286 -0.00237 -0.00150 -0.00956 0.00004 67 8 H 1S -0.00106 -0.00049 -0.00053 -0.00272 0.00000 68 2S -0.00286 -0.00237 -0.00150 -0.00956 0.00004 69 9 H 1S 0.00021 -0.00007 0.00019 0.00019 0.00000 70 2S 0.00250 -0.00021 0.00202 0.00201 -0.00001 71 10 H 1S 0.00021 -0.00007 0.00019 0.00019 0.00000 72 2S 0.00250 -0.00021 0.00202 0.00201 -0.00001 73 11 H 1S -0.00106 -0.00049 -0.00272 -0.00053 0.00000 74 2S -0.00285 -0.00237 -0.00956 -0.00150 0.00004 75 12 H 1S -0.00106 -0.00049 -0.00272 -0.00053 0.00000 76 2S -0.00286 -0.00237 -0.00956 -0.00150 0.00004 11 12 13 14 15 11 4YY 0.00121 12 4ZZ -0.00013 0.00121 13 4XY 0.00000 0.00000 0.00098 14 4XZ 0.00000 0.00000 0.00000 0.00098 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00099 16 2 C 1S 0.00000 -0.00012 0.00000 0.00000 0.00000 17 2S -0.00023 0.00268 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00112 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00115 20 2PZ -0.00065 0.00284 0.00000 0.00000 0.00000 21 3S -0.00136 0.00385 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00069 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00073 24 3PZ -0.00178 0.00208 0.00000 0.00000 0.00000 25 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 26 4YY 0.00001 -0.00002 0.00000 0.00000 0.00000 27 4ZZ -0.00002 -0.00001 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 -0.00017 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00001 0.00001 0.00000 0.00000 0.00012 33 2PX 0.00000 0.00000 0.00001 0.00001 0.00000 34 2PY -0.00004 0.00013 0.00000 0.00000 0.00027 35 2PZ 0.00013 -0.00004 0.00000 0.00000 0.00027 36 3S -0.00001 -0.00001 0.00000 0.00000 0.00037 37 3PX 0.00000 0.00000 0.00004 0.00004 0.00000 38 3PY -0.00010 0.00033 0.00000 0.00000 0.00028 39 3PZ 0.00033 -0.00010 0.00000 0.00000 0.00028 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY -0.00001 0.00001 0.00000 0.00000 0.00000 42 4ZZ 0.00001 -0.00001 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 -0.00001 46 4 C 1S -0.00012 0.00000 0.00000 0.00000 0.00000 47 2S 0.00268 -0.00023 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00112 0.00000 0.00000 49 2PY 0.00284 -0.00065 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00115 51 3S 0.00385 -0.00136 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00069 0.00000 0.00000 53 3PY 0.00208 -0.00178 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00073 55 4XX -0.00002 0.00000 0.00000 0.00000 0.00000 56 4YY -0.00001 -0.00002 0.00000 0.00000 0.00000 57 4ZZ -0.00002 0.00001 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 -0.00017 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 61 5 H 1S -0.00069 -0.00069 0.00185 0.00185 0.00055 62 2S -0.00091 -0.00091 0.00043 0.00043 0.00011 63 6 H 1S -0.00069 -0.00069 0.00185 0.00185 0.00055 64 2S -0.00091 -0.00091 0.00043 0.00043 0.00011 65 7 H 1S 0.00000 0.00001 0.00000 0.00004 0.00001 66 2S 0.00015 -0.00020 -0.00001 0.00023 0.00003 67 8 H 1S 0.00000 0.00001 0.00000 0.00004 0.00001 68 2S 0.00015 -0.00020 -0.00001 0.00023 0.00003 69 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S -0.00001 -0.00001 0.00000 0.00000 -0.00006 71 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S -0.00001 -0.00001 0.00000 0.00000 -0.00006 73 11 H 1S 0.00001 0.00000 0.00004 0.00000 0.00001 74 2S -0.00020 0.00015 0.00023 -0.00001 0.00003 75 12 H 1S 0.00001 0.00000 0.00004 0.00000 0.00001 76 2S -0.00020 0.00015 0.00023 -0.00001 0.00003 16 17 18 19 20 16 2 C 1S 2.05105 17 2S -0.01201 0.30804 18 2PX 0.00000 0.00000 0.40685 19 2PY 0.00000 0.00000 0.00000 0.38463 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.38462 21 3S -0.03390 0.22851 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.10387 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.10378 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.10378 25 4XX -0.00149 0.00126 0.00000 0.00000 0.00000 26 4YY -0.00126 -0.00351 0.00000 0.00000 0.00000 27 4ZZ -0.00126 -0.00351 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 -0.00010 0.00000 -0.00105 0.00000 32 2S -0.00010 0.00250 0.00000 0.02258 0.00000 33 2PX 0.00000 0.00000 0.00008 0.00000 0.00000 34 2PY -0.00105 0.02258 0.00000 0.07824 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00111 36 3S 0.00041 0.00113 0.00000 0.03045 0.00000 37 3PX 0.00000 0.00000 0.00035 0.00000 0.00000 38 3PY -0.00164 0.02162 0.00000 0.03652 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00490 40 4XX 0.00000 -0.00021 0.00000 -0.00061 0.00000 41 4YY -0.00012 0.00268 0.00000 0.00284 0.00000 42 4ZZ 0.00000 -0.00023 0.00000 -0.00065 0.00000 43 4XY 0.00000 0.00000 0.00112 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 0.00115 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00023 0.00000 -0.00043 -0.00043 48 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 49 2PY 0.00000 -0.00043 0.00000 -0.00035 -0.00054 50 2PZ 0.00000 -0.00043 0.00000 -0.00054 -0.00035 51 3S 0.00022 -0.00453 0.00000 -0.00456 -0.00456 52 3PX 0.00000 0.00000 -0.00070 0.00000 0.00000 53 3PY 0.00027 -0.00430 0.00000 -0.00146 -0.00398 54 3PZ 0.00027 -0.00430 0.00000 -0.00398 -0.00146 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00001 0.00000 -0.00004 0.00013 57 4ZZ 0.00000 0.00001 0.00000 0.00013 -0.00004 58 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 60 4YZ 0.00000 0.00012 0.00000 0.00027 0.00027 61 5 H 1S 0.00000 -0.00008 -0.00008 -0.00003 -0.00029 62 2S 0.00007 -0.00130 -0.00146 -0.00053 -0.00487 63 6 H 1S 0.00000 -0.00008 -0.00008 -0.00003 -0.00029 64 2S 0.00007 -0.00130 -0.00145 -0.00053 -0.00487 65 7 H 1S -0.00173 0.02841 0.06480 0.01635 0.01633 66 2S -0.00081 0.01253 0.04202 0.01051 0.01050 67 8 H 1S -0.00173 0.02841 0.06482 0.01633 0.01633 68 2S -0.00081 0.01253 0.04203 0.01050 0.01050 69 9 H 1S 0.00000 -0.00008 -0.00008 -0.00029 -0.00003 70 2S 0.00007 -0.00130 -0.00146 -0.00487 -0.00053 71 10 H 1S 0.00000 -0.00008 -0.00008 -0.00029 -0.00003 72 2S 0.00007 -0.00130 -0.00145 -0.00487 -0.00053 73 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S -0.00001 0.00028 0.00002 0.00040 0.00040 75 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S -0.00001 0.00028 0.00002 0.00040 0.00040 21 22 23 24 25 21 3S 0.27964 22 3PX 0.00000 0.08202 23 3PY 0.00000 0.00000 0.08941 24 3PZ 0.00000 0.00000 0.00000 0.08941 25 4XX 0.00110 0.00000 0.00000 0.00000 0.00106 26 4YY -0.00221 0.00000 0.00000 0.00000 -0.00008 27 4ZZ -0.00221 0.00000 0.00000 0.00000 -0.00008 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 0.00041 0.00000 -0.00164 0.00000 0.00000 32 2S 0.00113 0.00000 0.02161 0.00000 -0.00021 33 2PX 0.00000 0.00035 0.00000 0.00000 0.00000 34 2PY 0.03045 0.00000 0.03651 0.00000 -0.00061 35 2PZ 0.00000 0.00000 0.00000 -0.00490 0.00000 36 3S -0.00461 0.00000 0.03071 0.00000 -0.00071 37 3PX 0.00000 0.00068 0.00000 0.00000 0.00000 38 3PY 0.03073 0.00000 0.01747 0.00000 -0.00127 39 3PZ 0.00000 0.00000 0.00000 -0.00942 0.00000 40 4XX -0.00071 0.00000 -0.00127 0.00000 0.00001 41 4YY 0.00385 0.00000 0.00208 0.00000 -0.00002 42 4ZZ -0.00136 0.00000 -0.00178 0.00000 0.00000 43 4XY 0.00000 0.00069 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 0.00073 0.00000 46 4 C 1S 0.00022 0.00000 0.00027 0.00027 0.00000 47 2S -0.00453 0.00000 -0.00430 -0.00430 0.00000 48 2PX 0.00000 -0.00070 0.00000 0.00000 0.00000 49 2PY -0.00456 0.00000 -0.00146 -0.00398 0.00000 50 2PZ -0.00456 0.00000 -0.00398 -0.00146 0.00000 51 3S -0.01891 0.00000 -0.01229 -0.01229 0.00019 52 3PX 0.00000 -0.00241 0.00000 0.00000 0.00000 53 3PY -0.01229 0.00000 -0.00156 -0.00745 0.00010 54 3PZ -0.01229 0.00000 -0.00745 -0.00156 0.00010 55 4XX 0.00019 0.00000 0.00010 0.00010 0.00000 56 4YY -0.00001 0.00000 -0.00010 0.00033 0.00000 57 4ZZ -0.00001 0.00000 0.00033 -0.00010 0.00000 58 4XY 0.00000 0.00004 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00004 0.00000 0.00000 0.00000 60 4YZ 0.00037 0.00000 0.00028 0.00028 0.00000 61 5 H 1S -0.00106 -0.00049 -0.00053 -0.00272 0.00000 62 2S -0.00285 -0.00237 -0.00150 -0.00956 0.00004 63 6 H 1S -0.00106 -0.00049 -0.00053 -0.00272 0.00000 64 2S -0.00285 -0.00237 -0.00150 -0.00956 0.00004 65 7 H 1S 0.03151 0.04074 0.01076 0.01075 0.00265 66 2S 0.00649 0.04117 0.01106 0.01105 0.00253 67 8 H 1S 0.03151 0.04076 0.01074 0.01075 0.00266 68 2S 0.00649 0.04119 0.01104 0.01105 0.00253 69 9 H 1S -0.00106 -0.00049 -0.00272 -0.00053 0.00000 70 2S -0.00286 -0.00237 -0.00956 -0.00150 0.00004 71 10 H 1S -0.00106 -0.00049 -0.00272 -0.00053 0.00000 72 2S -0.00286 -0.00237 -0.00957 -0.00150 0.00004 73 11 H 1S 0.00021 -0.00007 0.00019 0.00019 0.00000 74 2S 0.00250 -0.00021 0.00201 0.00202 -0.00001 75 12 H 1S 0.00021 -0.00007 0.00019 0.00019 0.00000 76 2S 0.00250 -0.00021 0.00201 0.00202 -0.00001 26 27 28 29 30 26 4YY 0.00121 27 4ZZ -0.00013 0.00121 28 4XY 0.00000 0.00000 0.00098 29 4XZ 0.00000 0.00000 0.00000 0.00098 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00099 31 3 C 1S -0.00012 0.00000 0.00000 0.00000 0.00000 32 2S 0.00268 -0.00023 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00112 0.00000 0.00000 34 2PY 0.00284 -0.00065 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00115 36 3S 0.00385 -0.00136 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00069 0.00000 0.00000 38 3PY 0.00208 -0.00178 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00073 40 4XX -0.00002 0.00000 0.00000 0.00000 0.00000 41 4YY -0.00001 -0.00002 0.00000 0.00000 0.00000 42 4ZZ -0.00002 0.00001 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 -0.00017 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 0.00002 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00001 0.00001 0.00000 0.00000 0.00012 48 2PX 0.00000 0.00000 0.00001 0.00001 0.00000 49 2PY -0.00004 0.00013 0.00000 0.00000 0.00027 50 2PZ 0.00013 -0.00004 0.00000 0.00000 0.00027 51 3S -0.00001 -0.00001 0.00000 0.00000 0.00037 52 3PX 0.00000 0.00000 0.00004 0.00004 0.00000 53 3PY -0.00010 0.00033 0.00000 0.00000 0.00028 54 3PZ 0.00033 -0.00010 0.00000 0.00000 0.00028 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY -0.00001 0.00001 0.00000 0.00000 0.00000 57 4ZZ 0.00001 -0.00001 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 61 5 H 1S 0.00000 0.00001 0.00000 0.00004 0.00001 62 2S 0.00015 -0.00020 -0.00001 0.00023 0.00003 63 6 H 1S 0.00000 0.00001 0.00000 0.00004 0.00001 64 2S 0.00015 -0.00020 -0.00001 0.00023 0.00003 65 7 H 1S -0.00069 -0.00069 0.00185 0.00185 0.00055 66 2S -0.00091 -0.00091 0.00043 0.00043 0.00011 67 8 H 1S -0.00069 -0.00069 0.00185 0.00185 0.00055 68 2S -0.00091 -0.00091 0.00043 0.00043 0.00011 69 9 H 1S 0.00001 0.00000 0.00004 0.00000 0.00001 70 2S -0.00020 0.00015 0.00023 -0.00001 0.00003 71 10 H 1S 0.00001 0.00000 0.00004 0.00000 0.00001 72 2S -0.00020 0.00015 0.00023 -0.00001 0.00003 73 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S -0.00001 -0.00001 0.00000 0.00000 -0.00006 75 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S -0.00001 -0.00001 0.00000 0.00000 -0.00006 31 32 33 34 35 31 3 C 1S 2.05105 32 2S -0.01201 0.30804 33 2PX 0.00000 0.00000 0.40685 34 2PY 0.00000 0.00000 0.00000 0.38462 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.38463 36 3S -0.03390 0.22851 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.10387 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.10379 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.10378 40 4XX -0.00149 0.00126 0.00000 0.00000 0.00000 41 4YY -0.00126 -0.00351 0.00000 0.00000 0.00000 42 4ZZ -0.00126 -0.00351 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 C 1S 0.00000 -0.00010 0.00000 0.00000 -0.00105 47 2S -0.00010 0.00250 0.00000 0.00000 0.02258 48 2PX 0.00000 0.00000 0.00007 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 -0.00111 0.00000 50 2PZ -0.00105 0.02258 0.00000 0.00000 0.07824 51 3S 0.00041 0.00113 0.00000 0.00000 0.03044 52 3PX 0.00000 0.00000 0.00035 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 -0.00490 0.00000 54 3PZ -0.00164 0.02162 0.00000 0.00000 0.03652 55 4XX 0.00000 -0.00021 0.00000 0.00000 -0.00061 56 4YY 0.00000 -0.00023 0.00000 0.00000 -0.00065 57 4ZZ -0.00012 0.00268 0.00000 0.00000 0.00284 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00112 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00115 0.00000 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00001 0.00028 0.00002 0.00040 0.00040 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S -0.00001 0.00028 0.00002 0.00040 0.00040 65 7 H 1S 0.00000 -0.00008 -0.00008 -0.00029 -0.00003 66 2S 0.00007 -0.00130 -0.00145 -0.00487 -0.00053 67 8 H 1S 0.00000 -0.00008 -0.00008 -0.00029 -0.00003 68 2S 0.00007 -0.00130 -0.00146 -0.00487 -0.00053 69 9 H 1S -0.00173 0.02841 0.06483 0.01632 0.01633 70 2S -0.00081 0.01253 0.04204 0.01050 0.01050 71 10 H 1S -0.00173 0.02841 0.06480 0.01634 0.01634 72 2S -0.00081 0.01253 0.04201 0.01051 0.01051 73 11 H 1S 0.00000 -0.00008 -0.00008 -0.00003 -0.00029 74 2S 0.00007 -0.00130 -0.00146 -0.00053 -0.00487 75 12 H 1S 0.00000 -0.00008 -0.00008 -0.00003 -0.00029 76 2S 0.00007 -0.00130 -0.00146 -0.00053 -0.00487 36 37 38 39 40 36 3S 0.27964 37 3PX 0.00000 0.08202 38 3PY 0.00000 0.00000 0.08941 39 3PZ 0.00000 0.00000 0.00000 0.08941 40 4XX 0.00110 0.00000 0.00000 0.00000 0.00106 41 4YY -0.00221 0.00000 0.00000 0.00000 -0.00008 42 4ZZ -0.00221 0.00000 0.00000 0.00000 -0.00008 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 C 1S 0.00041 0.00000 0.00000 -0.00164 0.00000 47 2S 0.00113 0.00000 0.00000 0.02161 -0.00021 48 2PX 0.00000 0.00035 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 -0.00490 0.00000 0.00000 50 2PZ 0.03045 0.00000 0.00000 0.03651 -0.00061 51 3S -0.00461 0.00000 0.00000 0.03071 -0.00071 52 3PX 0.00000 0.00068 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 -0.00942 0.00000 0.00000 54 3PZ 0.03073 0.00000 0.00000 0.01747 -0.00127 55 4XX -0.00071 0.00000 0.00000 -0.00127 0.00001 56 4YY -0.00136 0.00000 0.00000 -0.00178 0.00000 57 4ZZ 0.00385 0.00000 0.00000 0.00208 -0.00002 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00069 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00073 0.00000 0.00000 61 5 H 1S 0.00021 -0.00007 0.00019 0.00019 0.00000 62 2S 0.00250 -0.00021 0.00202 0.00201 -0.00001 63 6 H 1S 0.00021 -0.00007 0.00019 0.00019 0.00000 64 2S 0.00250 -0.00021 0.00202 0.00202 -0.00001 65 7 H 1S -0.00106 -0.00049 -0.00272 -0.00053 0.00000 66 2S -0.00285 -0.00237 -0.00956 -0.00150 0.00004 67 8 H 1S -0.00106 -0.00049 -0.00272 -0.00053 0.00000 68 2S -0.00286 -0.00237 -0.00956 -0.00150 0.00004 69 9 H 1S 0.03151 0.04076 0.01074 0.01075 0.00266 70 2S 0.00649 0.04119 0.01104 0.01105 0.00254 71 10 H 1S 0.03151 0.04074 0.01076 0.01075 0.00265 72 2S 0.00649 0.04117 0.01105 0.01105 0.00253 73 11 H 1S -0.00106 -0.00049 -0.00053 -0.00272 0.00000 74 2S -0.00286 -0.00237 -0.00150 -0.00956 0.00004 75 12 H 1S -0.00106 -0.00049 -0.00053 -0.00272 0.00000 76 2S -0.00286 -0.00237 -0.00150 -0.00956 0.00004 41 42 43 44 45 41 4YY 0.00121 42 4ZZ -0.00013 0.00121 43 4XY 0.00000 0.00000 0.00098 44 4XZ 0.00000 0.00000 0.00000 0.00098 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00099 46 4 C 1S 0.00000 -0.00012 0.00000 0.00000 0.00000 47 2S -0.00023 0.00268 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00112 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00115 50 2PZ -0.00065 0.00284 0.00000 0.00000 0.00000 51 3S -0.00136 0.00385 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00069 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 0.00073 54 3PZ -0.00178 0.00208 0.00000 0.00000 0.00000 55 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 56 4YY 0.00001 -0.00002 0.00000 0.00000 0.00000 57 4ZZ -0.00002 -0.00001 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00017 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00001 -0.00001 0.00000 0.00000 -0.00006 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S -0.00001 -0.00001 0.00000 0.00000 -0.00006 65 7 H 1S 0.00001 0.00000 0.00004 0.00000 0.00001 66 2S -0.00020 0.00015 0.00023 -0.00001 0.00003 67 8 H 1S 0.00001 0.00000 0.00004 0.00000 0.00001 68 2S -0.00020 0.00015 0.00023 -0.00001 0.00003 69 9 H 1S -0.00069 -0.00069 0.00185 0.00185 0.00055 70 2S -0.00091 -0.00091 0.00043 0.00043 0.00011 71 10 H 1S -0.00069 -0.00069 0.00185 0.00185 0.00055 72 2S -0.00091 -0.00091 0.00043 0.00043 0.00011 73 11 H 1S 0.00000 0.00001 0.00000 0.00004 0.00001 74 2S 0.00015 -0.00020 -0.00001 0.00023 0.00003 75 12 H 1S 0.00000 0.00001 0.00000 0.00004 0.00001 76 2S 0.00015 -0.00020 -0.00001 0.00023 0.00003 46 47 48 49 50 46 4 C 1S 2.05105 47 2S -0.01201 0.30804 48 2PX 0.00000 0.00000 0.40685 49 2PY 0.00000 0.00000 0.00000 0.38463 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.38461 51 3S -0.03390 0.22851 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.10387 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.10378 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.10379 55 4XX -0.00149 0.00126 0.00000 0.00000 0.00000 56 4YY -0.00126 -0.00351 0.00000 0.00000 0.00000 57 4ZZ -0.00126 -0.00351 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 -0.00008 -0.00008 -0.00029 -0.00003 62 2S 0.00007 -0.00130 -0.00146 -0.00487 -0.00053 63 6 H 1S 0.00000 -0.00008 -0.00008 -0.00029 -0.00003 64 2S 0.00007 -0.00130 -0.00145 -0.00487 -0.00053 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S -0.00001 0.00028 0.00002 0.00040 0.00040 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S -0.00001 0.00028 0.00002 0.00040 0.00040 69 9 H 1S 0.00000 -0.00008 -0.00008 -0.00003 -0.00029 70 2S 0.00007 -0.00130 -0.00146 -0.00053 -0.00487 71 10 H 1S 0.00000 -0.00008 -0.00008 -0.00003 -0.00029 72 2S 0.00007 -0.00130 -0.00145 -0.00053 -0.00487 73 11 H 1S -0.00173 0.02841 0.06480 0.01635 0.01633 74 2S -0.00081 0.01253 0.04202 0.01051 0.01050 75 12 H 1S -0.00173 0.02841 0.06482 0.01633 0.01634 76 2S -0.00081 0.01253 0.04203 0.01050 0.01051 51 52 53 54 55 51 3S 0.27964 52 3PX 0.00000 0.08202 53 3PY 0.00000 0.00000 0.08941 54 3PZ 0.00000 0.00000 0.00000 0.08941 55 4XX 0.00110 0.00000 0.00000 0.00000 0.00106 56 4YY -0.00221 0.00000 0.00000 0.00000 -0.00008 57 4ZZ -0.00221 0.00000 0.00000 0.00000 -0.00008 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00106 -0.00049 -0.00272 -0.00053 0.00000 62 2S -0.00286 -0.00237 -0.00956 -0.00150 0.00004 63 6 H 1S -0.00106 -0.00049 -0.00272 -0.00053 0.00000 64 2S -0.00286 -0.00237 -0.00956 -0.00150 0.00004 65 7 H 1S 0.00021 -0.00007 0.00019 0.00019 0.00000 66 2S 0.00250 -0.00021 0.00202 0.00202 -0.00001 67 8 H 1S 0.00021 -0.00007 0.00019 0.00019 0.00000 68 2S 0.00250 -0.00021 0.00201 0.00202 -0.00001 69 9 H 1S -0.00106 -0.00049 -0.00053 -0.00272 0.00000 70 2S -0.00286 -0.00237 -0.00150 -0.00956 0.00004 71 10 H 1S -0.00106 -0.00049 -0.00053 -0.00272 0.00000 72 2S -0.00285 -0.00237 -0.00150 -0.00956 0.00004 73 11 H 1S 0.03151 0.04075 0.01076 0.01075 0.00265 74 2S 0.00649 0.04117 0.01105 0.01104 0.00253 75 12 H 1S 0.03151 0.04076 0.01075 0.01075 0.00266 76 2S 0.00649 0.04118 0.01104 0.01105 0.00253 56 57 58 59 60 56 4YY 0.00121 57 4ZZ -0.00013 0.00121 58 4XY 0.00000 0.00000 0.00098 59 4XZ 0.00000 0.00000 0.00000 0.00098 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00099 61 5 H 1S 0.00001 0.00000 0.00004 0.00000 0.00001 62 2S -0.00020 0.00015 0.00023 -0.00001 0.00003 63 6 H 1S 0.00001 0.00000 0.00004 0.00000 0.00001 64 2S -0.00020 0.00015 0.00023 -0.00001 0.00003 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S -0.00001 -0.00001 0.00000 0.00000 -0.00006 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S -0.00001 -0.00001 0.00000 0.00000 -0.00006 69 9 H 1S 0.00000 0.00001 0.00000 0.00004 0.00001 70 2S 0.00015 -0.00020 -0.00001 0.00023 0.00003 71 10 H 1S 0.00000 0.00001 0.00000 0.00004 0.00001 72 2S 0.00015 -0.00020 -0.00001 0.00023 0.00003 73 11 H 1S -0.00069 -0.00069 0.00185 0.00185 0.00055 74 2S -0.00091 -0.00091 0.00043 0.00043 0.00011 75 12 H 1S -0.00069 -0.00069 0.00185 0.00185 0.00055 76 2S -0.00091 -0.00091 0.00043 0.00043 0.00011 61 62 63 64 65 61 5 H 1S 0.21476 62 2S 0.11244 0.15176 63 6 H 1S -0.00050 -0.00736 0.21476 64 2S -0.00736 -0.02130 0.11244 0.15176 65 7 H 1S 0.00000 0.00029 -0.00002 -0.00112 0.21476 66 2S 0.00029 0.00298 -0.00112 -0.00593 0.11244 67 8 H 1S -0.00002 -0.00112 0.00000 0.00029 -0.00050 68 2S -0.00112 -0.00593 0.00029 0.00298 -0.00736 69 9 H 1S 0.00000 -0.00001 0.00000 -0.00001 -0.00002 70 2S -0.00001 -0.00037 -0.00001 -0.00025 -0.00112 71 10 H 1S 0.00000 -0.00001 0.00000 -0.00001 0.00000 72 2S -0.00001 -0.00025 -0.00001 -0.00037 0.00029 73 11 H 1S -0.00002 -0.00112 0.00000 0.00029 0.00000 74 2S -0.00112 -0.00593 0.00029 0.00298 -0.00001 75 12 H 1S 0.00000 0.00029 -0.00002 -0.00112 0.00000 76 2S 0.00029 0.00298 -0.00112 -0.00593 -0.00001 66 67 68 69 70 66 2S 0.15176 67 8 H 1S -0.00736 0.21476 68 2S -0.02130 0.11244 0.15176 69 9 H 1S -0.00112 0.00000 0.00029 0.21476 70 2S -0.00593 0.00029 0.00298 0.11244 0.15176 71 10 H 1S 0.00029 -0.00002 -0.00112 -0.00050 -0.00736 72 2S 0.00298 -0.00112 -0.00593 -0.00736 -0.02130 73 11 H 1S -0.00001 0.00000 -0.00001 0.00000 0.00029 74 2S -0.00037 -0.00001 -0.00025 0.00029 0.00298 75 12 H 1S -0.00001 0.00000 -0.00001 -0.00002 -0.00112 76 2S -0.00025 -0.00001 -0.00037 -0.00112 -0.00593 71 72 73 74 75 71 10 H 1S 0.21476 72 2S 0.11244 0.15176 73 11 H 1S -0.00002 -0.00112 0.21476 74 2S -0.00112 -0.00593 0.11244 0.15175 75 12 H 1S 0.00000 0.00029 -0.00050 -0.00736 0.21476 76 2S 0.00029 0.00298 -0.00736 -0.02130 0.11244 76 76 2S 0.15176 Gross orbital populations: 1 1 1 C 1S 1.99208 2 2S 0.68155 3 2PX 0.72069 4 2PY 0.68395 5 2PZ 0.68397 6 3S 0.60007 7 3PX 0.33818 8 3PY 0.27256 9 3PZ 0.27254 10 4XX 0.00709 11 4YY -0.00167 12 4ZZ -0.00167 13 4XY 0.00772 14 4XZ 0.00772 15 4YZ 0.00772 16 2 C 1S 1.99208 17 2S 0.68155 18 2PX 0.72069 19 2PY 0.68397 20 2PZ 0.68395 21 3S 0.60007 22 3PX 0.33818 23 3PY 0.27254 24 3PZ 0.27256 25 4XX 0.00709 26 4YY -0.00167 27 4ZZ -0.00167 28 4XY 0.00772 29 4XZ 0.00772 30 4YZ 0.00772 31 3 C 1S 1.99208 32 2S 0.68155 33 2PX 0.72069 34 2PY 0.68395 35 2PZ 0.68397 36 3S 0.60007 37 3PX 0.33817 38 3PY 0.27256 39 3PZ 0.27255 40 4XX 0.00709 41 4YY -0.00167 42 4ZZ -0.00167 43 4XY 0.00772 44 4XZ 0.00772 45 4YZ 0.00772 46 4 C 1S 1.99208 47 2S 0.68155 48 2PX 0.72069 49 2PY 0.68397 50 2PZ 0.68394 51 3S 0.60007 52 3PX 0.33817 53 3PY 0.27254 54 3PZ 0.27256 55 4XX 0.00709 56 4YY -0.00167 57 4ZZ -0.00167 58 4XY 0.00772 59 4XZ 0.00772 60 4YZ 0.00772 61 5 H 1S 0.53115 62 2S 0.33260 63 6 H 1S 0.53115 64 2S 0.33260 65 7 H 1S 0.53115 66 2S 0.33260 67 8 H 1S 0.53115 68 2S 0.33260 69 9 H 1S 0.53115 70 2S 0.33260 71 10 H 1S 0.53115 72 2S 0.33260 73 11 H 1S 0.53115 74 2S 0.33260 75 12 H 1S 0.53115 76 2S 0.33260 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.043420 0.372166 -0.152827 0.372165 0.369642 0.369642 2 C 0.372166 5.043420 0.372165 -0.152827 -0.029351 -0.029350 3 C -0.152827 0.372165 5.043422 0.372163 0.007857 0.007856 4 C 0.372165 -0.152827 0.372163 5.043422 -0.029359 -0.029360 5 H 0.369642 -0.029351 0.007857 -0.029359 0.591407 -0.036515 6 H 0.369642 -0.029350 0.007856 -0.029360 -0.036515 0.591406 7 H -0.029359 0.369641 -0.029350 0.007857 0.003552 -0.008185 8 H -0.029360 0.369642 -0.029351 0.007856 -0.008186 0.003552 9 H 0.007856 -0.029360 0.369642 -0.029350 -0.000385 -0.000278 10 H 0.007857 -0.029360 0.369642 -0.029350 -0.000278 -0.000385 11 H -0.029350 0.007857 -0.029359 0.369642 -0.008185 0.003552 12 H -0.029351 0.007857 -0.029359 0.369642 0.003552 -0.008186 7 8 9 10 11 12 1 C -0.029359 -0.029360 0.007856 0.007857 -0.029350 -0.029351 2 C 0.369641 0.369642 -0.029360 -0.029360 0.007857 0.007857 3 C -0.029350 -0.029351 0.369642 0.369642 -0.029359 -0.029359 4 C 0.007857 0.007856 -0.029350 -0.029350 0.369642 0.369642 5 H 0.003552 -0.008186 -0.000385 -0.000278 -0.008185 0.003552 6 H -0.008185 0.003552 -0.000278 -0.000385 0.003552 -0.008186 7 H 0.591406 -0.036515 -0.008185 0.003551 -0.000385 -0.000278 8 H -0.036515 0.591408 0.003552 -0.008186 -0.000278 -0.000385 9 H -0.008185 0.003552 0.591403 -0.036513 0.003552 -0.008186 10 H 0.003551 -0.008186 -0.036513 0.591403 -0.008185 0.003551 11 H -0.000385 -0.000278 0.003552 -0.008185 0.591401 -0.036513 12 H -0.000278 -0.000385 -0.008186 0.003551 -0.036513 0.591405 Mulliken atomic charges: 1 1 C -0.272500 2 C -0.272500 3 C -0.272502 4 C -0.272502 5 H 0.136250 6 H 0.136250 7 H 0.136250 8 H 0.136250 9 H 0.136251 10 H 0.136251 11 H 0.136252 12 H 0.136251 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.101224 2 C 0.101224 3 C 0.101219 4 C 0.101219 5 H -0.050613 6 H -0.050611 7 H -0.050612 8 H -0.050611 9 H -0.050609 10 H -0.050610 11 H -0.050608 12 H -0.050611 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000001 3 C -0.000001 4 C -0.000001 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 272.4525 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.4843 YY= -26.9156 ZZ= -26.9155 XY= 0.0002 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9542 YY= -0.4771 ZZ= -0.4771 XY= 0.0002 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0001 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0001 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0001 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -53.4065 YYYY= -162.3421 ZZZZ= -162.3419 XXXY= 0.0073 XXXZ= 0.0017 YYYX= 0.0102 YYYZ= -0.0016 ZZZX= 0.0023 ZZZY= 0.0016 XXYY= -33.0541 XXZZ= -33.0540 YYZZ= -52.1034 XXYZ= 0.0000 YYXZ= 0.0006 ZZXY= 0.0033 N-N= 1.260060848360D+02 E-N=-6.150942669039D+02 KE= 1.556117319764D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -10.17419 15.87926 2 (A)--O -10.17402 15.88476 3 (A)--O -10.17402 15.88476 4 (A)--O -10.17384 15.89216 5 (A)--O -0.82295 1.32274 6 (A)--O -0.64998 1.35648 7 (A)--O -0.64998 1.35647 8 (A)--O -0.53274 1.30885 9 (A)--O -0.47403 0.84615 10 (A)--O -0.46505 1.01686 11 (A)--O -0.37972 0.99571 12 (A)--O -0.37972 0.99571 13 (A)--O -0.34649 1.20074 14 (A)--O -0.30515 1.11473 15 (A)--O -0.29505 1.37524 16 (A)--O -0.29505 1.37524 17 (A)--V 0.09484 0.83880 18 (A)--V 0.09517 0.79267 19 (A)--V 0.13340 1.31237 20 (A)--V 0.13340 1.31236 21 (A)--V 0.18719 1.11637 22 (A)--V 0.18719 1.11637 23 (A)--V 0.19442 1.25651 24 (A)--V 0.19954 0.98264 25 (A)--V 0.19954 0.98263 26 (A)--V 0.26286 1.65087 27 (A)--V 0.27061 1.03421 28 (A)--V 0.38018 1.52444 29 (A)--V 0.51071 1.59569 30 (A)--V 0.51320 1.70324 31 (A)--V 0.55552 1.62061 32 (A)--V 0.58189 1.73431 33 (A)--V 0.58189 1.73431 34 (A)--V 0.63850 2.47342 35 (A)--V 0.63850 2.47343 36 (A)--V 0.69607 3.06509 37 (A)--V 0.72228 1.70236 38 (A)--V 0.72228 1.70236 39 (A)--V 0.76322 2.41349 40 (A)--V 0.77875 2.22575 41 (A)--V 0.84916 2.88474 42 (A)--V 0.87352 2.68377 43 (A)--V 0.87352 2.68377 44 (A)--V 0.88233 2.57390 45 (A)--V 0.94139 2.69593 46 (A)--V 0.94139 2.69593 47 (A)--V 0.96669 2.78297 48 (A)--V 0.99405 2.11300 49 (A)--V 1.29134 2.53989 50 (A)--V 1.29219 2.14060 51 (A)--V 1.29219 2.14061 52 (A)--V 1.35854 2.45290 53 (A)--V 1.58808 2.66315 54 (A)--V 1.70796 3.06226 55 (A)--V 1.91123 3.06340 56 (A)--V 1.91123 3.06340 57 (A)--V 1.93749 2.93985 58 (A)--V 1.97481 3.31111 59 (A)--V 1.97724 3.30615 60 (A)--V 1.97724 3.30616 61 (A)--V 2.02130 3.48031 62 (A)--V 2.04206 3.35388 63 (A)--V 2.04206 3.35388 64 (A)--V 2.14811 3.35336 65 (A)--V 2.28651 3.64101 66 (A)--V 2.28652 3.64101 67 (A)--V 2.38479 3.97463 68 (A)--V 2.51908 4.10932 69 (A)--V 2.51908 4.10933 70 (A)--V 2.64315 3.95493 71 (A)--V 2.71760 4.18024 72 (A)--V 2.84995 4.36451 73 (A)--V 4.08688 10.12732 74 (A)--V 4.32334 10.24957 75 (A)--V 4.32334 10.24958 76 (A)--V 4.70217 10.80042 Total kinetic energy from orbitals= 1.556117319764D+02 Exact polarizability: 38.072 0.000 40.769 0.000 0.000 40.769 Approx polarizability: 53.262 0.000 51.321 0.000 0.000 51.321 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000072442 0.000003051 -0.000127682 2 6 -0.000122700 -0.000000514 0.000077486 3 6 0.000069609 0.000002098 0.000117183 4 6 0.000119717 -0.000004865 -0.000067135 5 1 0.000152104 0.000067338 0.000166601 6 1 0.000152291 -0.000066828 0.000170003 7 1 0.000167417 -0.000068206 -0.000151912 8 1 0.000168434 0.000065934 -0.000153051 9 1 -0.000151443 -0.000066514 -0.000166767 10 1 -0.000149974 0.000066834 -0.000166376 11 1 -0.000167469 0.000067542 0.000151505 12 1 -0.000165543 -0.000065871 0.000150144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170003 RMS 0.000120601 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000072( 1) 0.000003( 13) -0.000128( 25) 2 C -0.000123( 2) -0.000001( 14) 0.000077( 26) 3 C 0.000070( 3) 0.000002( 15) 0.000117( 27) 4 C 0.000120( 4) -0.000005( 16) -0.000067( 28) 5 H 0.000152( 5) 0.000067( 17) 0.000167( 29) 6 H 0.000152( 6) -0.000067( 18) 0.000170( 30) 7 H 0.000167( 7) -0.000068( 19) -0.000152( 31) 8 H 0.000168( 8) 0.000066( 20) -0.000153( 32) 9 H -0.000151( 9) -0.000067( 21) -0.000167( 33) 10 H -0.000150( 10) 0.000067( 22) -0.000166( 34) 11 H -0.000167( 11) 0.000068( 23) 0.000152( 35) 12 H -0.000166( 12) -0.000066( 24) 0.000150( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000170003 RMS 0.000120601 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. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 126.0060848360 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 The nuclear repulsion energy is now 126.0060848360 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= 5070972. SCF Done: E(RB+HF-LYP) = -157.211922427 A.U. after 7 cycles Convg = 0.2512D-08 -V/T = 2.0103 S**2 = 0.0000 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 76 NOA= 16 NOB= 16 NVA= 60 NVB= 60 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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= 4712638. 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= 5.26D-16 Conv= 1.00D-12. Inverted reduced A of dimension 28 with in-core refinement. Isotropic polarizability for W= 0.000000 39.87 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17420 -10.17403 -10.17403 -10.17385 -0.82296 Alpha occ. eigenvalues -- -0.64999 -0.64999 -0.53276 -0.47408 -0.46502 Alpha occ. eigenvalues -- -0.37973 -0.37973 -0.34650 -0.30516 -0.29506 Alpha occ. eigenvalues -- -0.29506 Alpha virt. eigenvalues -- 0.09262 0.09738 0.13333 0.13333 0.18690 Alpha virt. eigenvalues -- 0.18690 0.19431 0.19988 0.19988 0.26285 Alpha virt. eigenvalues -- 0.27071 0.38018 0.51070 0.51319 0.55551 Alpha virt. eigenvalues -- 0.58188 0.58188 0.63848 0.63848 0.69606 Alpha virt. eigenvalues -- 0.72227 0.72228 0.76322 0.77874 0.84913 Alpha virt. eigenvalues -- 0.87348 0.87348 0.88230 0.94142 0.94142 Alpha virt. eigenvalues -- 0.96671 0.99407 1.29133 1.29219 1.29219 Alpha virt. eigenvalues -- 1.35853 1.58807 1.70795 1.91122 1.91122 Alpha virt. eigenvalues -- 1.93749 1.97480 1.97723 1.97723 2.02129 Alpha virt. eigenvalues -- 2.04205 2.04205 2.14810 2.28651 2.28651 Alpha virt. eigenvalues -- 2.38478 2.51907 2.51907 2.64314 2.71759 Alpha virt. eigenvalues -- 2.84994 4.08687 4.32333 4.32333 4.70216 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.043505 0.372175 -0.152827 0.372173 0.371233 0.367930 2 C 0.372175 5.043505 0.372173 -0.152827 -0.028626 -0.030084 3 C -0.152827 0.372173 5.043509 0.372171 0.007579 0.008139 4 C 0.372173 -0.152827 0.372171 5.043509 -0.028634 -0.030094 5 H 0.371233 -0.028626 0.007579 -0.028634 0.580964 -0.036511 6 H 0.367930 -0.030084 0.008139 -0.030094 -0.036511 0.602017 7 H -0.030093 0.367929 -0.030084 0.008140 0.003551 -0.008399 8 H -0.028635 0.371233 -0.028625 0.007579 -0.007977 0.003552 9 H 0.008139 -0.030093 0.367930 -0.030084 -0.000385 -0.000293 10 H 0.007579 -0.028634 0.371232 -0.028624 -0.000263 -0.000385 11 H -0.028624 0.007579 -0.028634 0.371232 -0.007976 0.003552 12 H -0.030085 0.008140 -0.030093 0.367930 0.003551 -0.008399 7 8 9 10 11 12 1 C -0.030093 -0.028635 0.008139 0.007579 -0.028624 -0.030085 2 C 0.367929 0.371233 -0.030093 -0.028634 0.007579 0.008140 3 C -0.030084 -0.028625 0.367930 0.371232 -0.028634 -0.030093 4 C 0.008140 0.007579 -0.030084 -0.028624 0.371232 0.367930 5 H 0.003551 -0.007977 -0.000385 -0.000263 -0.007976 0.003551 6 H -0.008399 0.003552 -0.000293 -0.000385 0.003552 -0.008399 7 H 0.602017 -0.036511 -0.008399 0.003551 -0.000385 -0.000294 8 H -0.036511 0.580964 0.003552 -0.007977 -0.000263 -0.000385 9 H -0.008399 0.003552 0.602017 -0.036510 0.003551 -0.008399 10 H 0.003551 -0.007977 -0.036510 0.580963 -0.007976 0.003551 11 H -0.000385 -0.000263 0.003551 -0.007976 0.580960 -0.036510 12 H -0.000294 -0.000385 -0.008399 0.003551 -0.036510 0.602018 Mulliken atomic charges: 1 1 C -0.272468 2 C -0.272468 3 C -0.272470 4 C -0.272470 5 H 0.143494 6 H 0.128975 7 H 0.128975 8 H 0.143494 9 H 0.128975 10 H 0.143493 11 H 0.143494 12 H 0.128975 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000001 2 C 0.000001 3 C -0.000002 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.101226 2 C 0.101226 3 C 0.101220 4 C 0.101221 5 H -0.045118 6 H -0.056106 7 H -0.056107 8 H -0.045116 9 H -0.056106 10 H -0.045117 11 H -0.045114 12 H -0.056108 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000002 2 C 0.000002 3 C -0.000003 4 C -0.000001 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 272.4540 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1829 Y= 0.0000 Z= 0.0000 Tot= 0.1829 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.4851 YY= -26.9161 ZZ= -26.9161 XY= 0.0002 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9540 YY= -0.4770 ZZ= -0.4770 XY= 0.0002 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4149 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.3488 XXY= 0.0000 XXZ= 0.0000 XZZ= -0.3488 YZZ= 0.0001 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -53.4103 YYYY= -162.3457 ZZZZ= -162.3455 XXXY= 0.0073 XXXZ= 0.0017 YYYX= 0.0102 YYYZ= -0.0016 ZZZX= 0.0023 ZZZY= 0.0016 XXYY= -33.0565 XXZZ= -33.0564 YYZZ= -52.1056 XXYZ= 0.0000 YYXZ= 0.0006 ZZXY= 0.0033 N-N= 1.260060848360D+02 E-N=-6.150940699426D+02 KE= 1.556117201809D+02 Exact polarizability: 38.071 0.000 40.770 0.000 0.000 40.770 Approx polarizability: 53.264 0.000 51.322 0.000 0.000 51.322 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000318065 0.000069038 0.000124291 2 6 -0.000314490 0.000119250 -0.000074086 3 6 -0.000317079 -0.000066251 -0.000113801 4 6 -0.000310122 -0.000116341 0.000063711 5 1 0.000082693 -0.000263202 -0.000277750 6 1 0.000231857 -0.000036490 -0.000054174 7 1 0.000233203 -0.000051556 0.000036141 8 1 0.000084086 -0.000279556 0.000264154 9 1 0.000231601 0.000035683 0.000050942 10 1 0.000083014 0.000261064 0.000277496 11 1 0.000082360 0.000278611 -0.000262582 12 1 0.000230942 0.000049750 -0.000034342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318065 RMS 0.000191208 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. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 126.0060848360 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 The nuclear repulsion energy is now 126.0060848360 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= 5070972. SCF Done: E(RB+HF-LYP) = -157.211922427 A.U. after 7 cycles Convg = 0.2512D-08 -V/T = 2.0103 S**2 = 0.0000 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 76 NOA= 16 NOB= 16 NVA= 60 NVB= 60 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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= 4712638. 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= 3.93D-16 Conv= 1.00D-12. Inverted reduced A of dimension 28 with in-core refinement. Isotropic polarizability for W= 0.000000 39.87 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17420 -10.17403 -10.17403 -10.17385 -0.82296 Alpha occ. eigenvalues -- -0.64999 -0.64999 -0.53276 -0.47408 -0.46502 Alpha occ. eigenvalues -- -0.37973 -0.37973 -0.34650 -0.30516 -0.29506 Alpha occ. eigenvalues -- -0.29506 Alpha virt. eigenvalues -- 0.09262 0.09738 0.13333 0.13333 0.18690 Alpha virt. eigenvalues -- 0.18690 0.19431 0.19988 0.19988 0.26285 Alpha virt. eigenvalues -- 0.27071 0.38018 0.51070 0.51319 0.55551 Alpha virt. eigenvalues -- 0.58188 0.58188 0.63848 0.63848 0.69606 Alpha virt. eigenvalues -- 0.72227 0.72228 0.76322 0.77874 0.84913 Alpha virt. eigenvalues -- 0.87348 0.87348 0.88230 0.94142 0.94142 Alpha virt. eigenvalues -- 0.96671 0.99407 1.29133 1.29219 1.29219 Alpha virt. eigenvalues -- 1.35853 1.58807 1.70795 1.91122 1.91122 Alpha virt. eigenvalues -- 1.93749 1.97480 1.97723 1.97723 2.02129 Alpha virt. eigenvalues -- 2.04205 2.04205 2.14810 2.28651 2.28651 Alpha virt. eigenvalues -- 2.38478 2.51907 2.51907 2.64314 2.71759 Alpha virt. eigenvalues -- 2.84994 4.08687 4.32333 4.32333 4.70216 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.043506 0.372174 -0.152827 0.372173 0.367929 0.371232 2 C 0.372174 5.043506 0.372173 -0.152828 -0.030085 -0.028624 3 C -0.152827 0.372173 5.043507 0.372171 0.008140 0.007579 4 C 0.372173 -0.152828 0.372171 5.043508 -0.030093 -0.028635 5 H 0.367929 -0.030085 0.008140 -0.030093 0.602021 -0.036512 6 H 0.371232 -0.028624 0.007579 -0.028635 -0.036512 0.580965 7 H -0.028634 0.371232 -0.028624 0.007580 0.003551 -0.007976 8 H -0.030094 0.367930 -0.030085 0.008139 -0.008400 0.003552 9 H 0.007579 -0.028634 0.371233 -0.028625 -0.000385 -0.000263 10 H 0.008140 -0.030094 0.367930 -0.030084 -0.000294 -0.000385 11 H -0.030084 0.008139 -0.030093 0.367930 -0.008399 0.003552 12 H -0.028626 0.007579 -0.028634 0.371233 0.003551 -0.007977 7 8 9 10 11 12 1 C -0.028634 -0.030094 0.007579 0.008140 -0.030084 -0.028626 2 C 0.371232 0.367930 -0.028634 -0.030094 0.008139 0.007579 3 C -0.028624 -0.030085 0.371233 0.367930 -0.030093 -0.028634 4 C 0.007580 0.008139 -0.028625 -0.030084 0.367930 0.371233 5 H 0.003551 -0.008400 -0.000385 -0.000294 -0.008399 0.003551 6 H -0.007976 0.003552 -0.000263 -0.000385 0.003552 -0.007977 7 H 0.580965 -0.036512 -0.007976 0.003551 -0.000385 -0.000263 8 H -0.036512 0.602022 0.003552 -0.008399 -0.000293 -0.000385 9 H -0.007976 0.003552 0.580959 -0.036510 0.003551 -0.007977 10 H 0.003551 -0.008399 -0.036510 0.602014 -0.008398 0.003551 11 H -0.000385 -0.000293 0.003551 -0.008398 0.602013 -0.036510 12 H -0.000263 -0.000385 -0.007977 0.003551 -0.036510 0.580962 Mulliken atomic charges: 1 1 C -0.272468 2 C -0.272468 3 C -0.272470 4 C -0.272470 5 H 0.128974 6 H 0.143493 7 H 0.143492 8 H 0.128974 9 H 0.143496 10 H 0.128976 11 H 0.128977 12 H 0.143495 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.000002 2 C -0.000002 3 C 0.000003 4 C 0.000001 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.101226 2 C 0.101226 3 C 0.101220 4 C 0.101220 5 H -0.056110 6 H -0.045117 7 H -0.045118 8 H -0.056108 9 H -0.045113 10 H -0.056105 11 H -0.056104 12 H -0.045116 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.000001 2 C -0.000001 3 C 0.000002 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 272.4540 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1829 Y= 0.0000 Z= 0.0000 Tot= 0.1829 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.4851 YY= -26.9161 ZZ= -26.9161 XY= 0.0002 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9540 YY= -0.4770 ZZ= -0.4770 XY= 0.0002 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.4149 YYY= 0.0001 ZZZ= 0.0000 XYY= 0.3488 XXY= -0.0002 XXZ= 0.0000 XZZ= 0.3488 YZZ= 0.0001 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -53.4103 YYYY= -162.3457 ZZZZ= -162.3455 XXXY= 0.0073 XXXZ= 0.0017 YYYX= 0.0102 YYYZ= -0.0017 ZZZX= 0.0023 ZZZY= 0.0016 XXYY= -33.0565 XXZZ= -33.0564 YYZZ= -52.1056 XXYZ= 0.0000 YYXZ= 0.0006 ZZXY= 0.0033 N-N= 1.260060848360D+02 E-N=-6.150940699635D+02 KE= 1.556117201795D+02 Exact polarizability: 38.071 0.000 40.770 0.000 0.000 40.770 Approx polarizability: 53.264 0.000 51.322 0.000 0.000 51.322 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000311928 0.000069052 0.000124271 2 6 0.000315503 0.000119353 -0.000074089 3 6 0.000312913 -0.000066171 -0.000113771 4 6 0.000319871 -0.000116292 0.000063768 5 1 -0.000232403 -0.000036332 -0.000050768 6 1 -0.000083045 -0.000263383 -0.000281130 7 1 -0.000081679 -0.000278568 0.000263001 8 1 -0.000231030 -0.000052636 0.000037245 9 1 -0.000083536 0.000262529 0.000277908 10 1 -0.000231836 0.000034175 0.000050555 11 1 -0.000232561 0.000051615 -0.000035746 12 1 -0.000084124 0.000276659 -0.000261243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319871 RMS 0.000191239 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. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 126.0060848360 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 The nuclear repulsion energy is now 126.0060848360 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= 5070972. SCF Done: E(RB+HF-LYP) = -157.211927247 A.U. after 8 cycles Convg = 0.1695D-08 -V/T = 2.0103 S**2 = 0.0000 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 76 NOA= 16 NOB= 16 NVA= 60 NVB= 60 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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= 4712638. 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. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.60D-16 Conv= 1.00D-12. Inverted reduced A of dimension 29 with in-core refinement. Isotropic polarizability for W= 0.000000 39.87 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17577 -10.17560 -10.17245 -10.17228 -0.82297 Alpha occ. eigenvalues -- -0.65002 -0.64999 -0.53273 -0.47408 -0.46507 Alpha occ. eigenvalues -- -0.37980 -0.37968 -0.34651 -0.30509 -0.29505 Alpha occ. eigenvalues -- -0.29503 Alpha virt. eigenvalues -- 0.09463 0.09506 0.13328 0.13352 0.18646 Alpha virt. eigenvalues -- 0.18726 0.19522 0.19935 0.19963 0.26288 Alpha virt. eigenvalues -- 0.27078 0.38016 0.51068 0.51315 0.55527 Alpha virt. eigenvalues -- 0.58186 0.58213 0.63846 0.63853 0.69611 Alpha virt. eigenvalues -- 0.72227 0.72229 0.76326 0.77873 0.84886 Alpha virt. eigenvalues -- 0.87278 0.87382 0.88307 0.94107 0.94131 Alpha virt. eigenvalues -- 0.96700 0.99413 1.29133 1.29219 1.29220 Alpha virt. eigenvalues -- 1.35853 1.58808 1.70795 1.91121 1.91122 Alpha virt. eigenvalues -- 1.93749 1.97480 1.97720 1.97723 2.02130 Alpha virt. eigenvalues -- 2.04205 2.04208 2.14811 2.28651 2.28652 Alpha virt. eigenvalues -- 2.38477 2.51908 2.51908 2.64315 2.71760 Alpha virt. eigenvalues -- 2.84995 4.08686 4.32333 4.32335 4.70217 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.049575 0.370787 -0.152800 0.371972 0.367804 0.367804 2 C 0.370787 5.049572 0.371971 -0.152800 -0.029373 -0.029371 3 C -0.152800 0.371971 5.037773 0.373476 0.007849 0.007849 4 C 0.371972 -0.152800 0.373476 5.037776 -0.028949 -0.028950 5 H 0.367804 -0.029373 0.007849 -0.028949 0.598637 -0.037545 6 H 0.367804 -0.029371 0.007849 -0.028950 -0.037545 0.598638 7 H -0.029381 0.367803 -0.028940 0.007849 0.003641 -0.008342 8 H -0.029381 0.367805 -0.028941 0.007848 -0.008343 0.003641 9 H 0.007864 -0.029758 0.371402 -0.029326 -0.000385 -0.000278 10 H 0.007864 -0.029758 0.371402 -0.029325 -0.000278 -0.000385 11 H -0.029748 0.007864 -0.029335 0.371402 -0.008186 0.003552 12 H -0.029750 0.007864 -0.029336 0.371402 0.003552 -0.008187 7 8 9 10 11 12 1 C -0.029381 -0.029381 0.007864 0.007864 -0.029748 -0.029750 2 C 0.367803 0.367805 -0.029758 -0.029758 0.007864 0.007864 3 C -0.028940 -0.028941 0.371402 0.371402 -0.029335 -0.029336 4 C 0.007849 0.007848 -0.029326 -0.029325 0.371402 0.371402 5 H 0.003641 -0.008343 -0.000385 -0.000278 -0.008186 0.003552 6 H -0.008342 0.003641 -0.000278 -0.000385 0.003552 -0.008187 7 H 0.598641 -0.037546 -0.008186 0.003552 -0.000385 -0.000278 8 H -0.037546 0.598639 0.003552 -0.008187 -0.000278 -0.000385 9 H -0.008186 0.003552 0.584267 -0.035499 0.003464 -0.008031 10 H 0.003552 -0.008187 -0.035499 0.584264 -0.008030 0.003464 11 H -0.000385 -0.000278 0.003464 -0.008030 0.584260 -0.035499 12 H -0.000278 -0.000385 -0.008031 0.003464 -0.035499 0.584267 Mulliken atomic charges: 1 1 C -0.272610 2 C -0.272606 3 C -0.272371 4 C -0.272375 5 H 0.131576 6 H 0.131574 7 H 0.131572 8 H 0.131575 9 H 0.140914 10 H 0.140916 11 H 0.140918 12 H 0.140915 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.009460 2 C -0.009458 3 C 0.009460 4 C 0.009458 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.101664 2 C 0.101668 3 C 0.100755 4 C 0.100752 5 H -0.055133 6 H -0.055132 7 H -0.055135 8 H -0.055132 9 H -0.046077 10 H -0.046077 11 H -0.046074 12 H -0.046079 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.008601 2 C -0.008599 3 C 0.008601 4 C 0.008599 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 272.4536 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.1958 Z= 0.0000 Tot= 0.1958 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.4847 YY= -26.9163 ZZ= -26.9159 XY= 0.0002 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9543 YY= -0.4773 ZZ= -0.4770 XY= 0.0002 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.7207 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.2254 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.3620 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -53.4081 YYYY= -162.3475 ZZZZ= -162.3442 XXXY= 0.0073 XXXZ= 0.0017 YYYX= 0.0102 YYYZ= -0.0016 ZZZX= 0.0023 ZZZY= 0.0016 XXYY= -33.0555 XXZZ= -33.0552 YYZZ= -52.1053 XXYZ= 0.0000 YYXZ= 0.0006 ZZXY= 0.0033 N-N= 1.260060848360D+02 E-N=-6.150941578979D+02 KE= 1.556117433265D+02 Exact polarizability: 38.071 0.000 40.772 0.000 0.000 40.770 Approx polarizability: 53.264 0.000 51.325 0.000 0.000 51.322 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003096 -0.000051926 0.000041794 2 6 0.000000471 -0.000001682 0.000008319 3 6 -0.000002099 -0.000203981 -0.000197606 4 6 0.000004845 -0.000254089 0.000147479 5 1 -0.000248790 -0.000082617 -0.000071249 6 1 0.000248359 -0.000082716 -0.000074607 7 1 0.000249710 -0.000097717 0.000056556 8 1 -0.000247375 -0.000098871 0.000057740 9 1 -0.000109714 0.000211145 0.000258618 10 1 0.000109354 0.000209762 0.000258291 11 1 0.000108648 0.000227342 -0.000243356 12 1 -0.000110312 0.000225351 -0.000241978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000258618 RMS 0.000163232 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. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 126.0060848360 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 The nuclear repulsion energy is now 126.0060848360 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= 5070972. SCF Done: E(RB+HF-LYP) = -157.211927250 A.U. after 8 cycles Convg = 0.1698D-08 -V/T = 2.0103 S**2 = 0.0000 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 76 NOA= 16 NOB= 16 NVA= 60 NVB= 60 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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= 4712638. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 2 vectors were produced by pass 8. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 3.35D-16 Conv= 1.00D-12. Inverted reduced A of dimension 27 with in-core refinement. Isotropic polarizability for W= 0.000000 39.87 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17577 -10.17560 -10.17245 -10.17228 -0.82297 Alpha occ. eigenvalues -- -0.65002 -0.64999 -0.53273 -0.47408 -0.46506 Alpha occ. eigenvalues -- -0.37980 -0.37968 -0.34651 -0.30509 -0.29505 Alpha occ. eigenvalues -- -0.29503 Alpha virt. eigenvalues -- 0.09463 0.09506 0.13328 0.13352 0.18646 Alpha virt. eigenvalues -- 0.18726 0.19522 0.19935 0.19963 0.26288 Alpha virt. eigenvalues -- 0.27078 0.38016 0.51068 0.51315 0.55527 Alpha virt. eigenvalues -- 0.58186 0.58213 0.63846 0.63853 0.69611 Alpha virt. eigenvalues -- 0.72227 0.72229 0.76326 0.77873 0.84886 Alpha virt. eigenvalues -- 0.87278 0.87382 0.88307 0.94107 0.94131 Alpha virt. eigenvalues -- 0.96700 0.99413 1.29133 1.29219 1.29220 Alpha virt. eigenvalues -- 1.35853 1.58808 1.70795 1.91121 1.91122 Alpha virt. eigenvalues -- 1.93749 1.97480 1.97720 1.97723 2.02130 Alpha virt. eigenvalues -- 2.04205 2.04208 2.14811 2.28651 2.28652 Alpha virt. eigenvalues -- 2.38477 2.51908 2.51908 2.64315 2.71760 Alpha virt. eigenvalues -- 2.84995 4.08686 4.32333 4.32335 4.70217 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.037770 0.373480 -0.152800 0.371971 0.371401 0.371402 2 C 0.373480 5.037773 0.371972 -0.152800 -0.029327 -0.029326 3 C -0.152800 0.371972 5.049578 0.370784 0.007864 0.007864 4 C 0.371971 -0.152800 0.370784 5.049575 -0.029757 -0.029758 5 H 0.371401 -0.029327 0.007864 -0.029757 0.584271 -0.035501 6 H 0.371402 -0.029326 0.007864 -0.029758 -0.035501 0.584267 7 H -0.029335 0.371401 -0.029748 0.007864 0.003464 -0.008030 8 H -0.029336 0.371402 -0.029749 0.007864 -0.008031 0.003465 9 H 0.007848 -0.028949 0.367805 -0.029371 -0.000385 -0.000278 10 H 0.007849 -0.028950 0.367804 -0.029371 -0.000278 -0.000385 11 H -0.028940 0.007849 -0.029380 0.367803 -0.008186 0.003552 12 H -0.028941 0.007849 -0.029381 0.367804 0.003552 -0.008187 7 8 9 10 11 12 1 C -0.029335 -0.029336 0.007848 0.007849 -0.028940 -0.028941 2 C 0.371401 0.371402 -0.028949 -0.028950 0.007849 0.007849 3 C -0.029748 -0.029749 0.367805 0.367804 -0.029380 -0.029381 4 C 0.007864 0.007864 -0.029371 -0.029371 0.367803 0.367804 5 H 0.003464 -0.008031 -0.000385 -0.000278 -0.008186 0.003552 6 H -0.008030 0.003465 -0.000278 -0.000385 0.003552 -0.008187 7 H 0.584264 -0.035500 -0.008186 0.003552 -0.000385 -0.000278 8 H -0.035500 0.584270 0.003552 -0.008187 -0.000278 -0.000385 9 H -0.008186 0.003552 0.598632 -0.037544 0.003641 -0.008342 10 H 0.003552 -0.008187 -0.037544 0.598636 -0.008341 0.003640 11 H -0.000385 -0.000278 0.003641 -0.008341 0.598636 -0.037544 12 H -0.000278 -0.000385 -0.008342 0.003640 -0.037544 0.598636 Mulliken atomic charges: 1 1 C -0.272370 2 C -0.272374 3 C -0.272611 4 C -0.272608 5 H 0.140913 6 H 0.140916 7 H 0.140917 8 H 0.140914 9 H 0.131578 10 H 0.131575 11 H 0.131574 12 H 0.131576 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.009459 2 C 0.009458 3 C -0.009459 4 C -0.009458 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.100760 2 C 0.100757 3 C 0.101658 4 C 0.101662 5 H -0.046081 6 H -0.046078 7 H -0.046077 8 H -0.046079 9 H -0.055128 10 H -0.055132 11 H -0.055130 12 H -0.055132 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008602 2 C 0.008600 3 C -0.008602 4 C -0.008600 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 272.4536 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1958 Z= 0.0000 Tot= 0.1958 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.4847 YY= -26.9163 ZZ= -26.9159 XY= 0.0002 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9543 YY= -0.4773 ZZ= -0.4770 XY= 0.0002 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7208 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.2252 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.3622 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -53.4081 YYYY= -162.3474 ZZZZ= -162.3441 XXXY= 0.0073 XXXZ= 0.0017 YYYX= 0.0102 YYYZ= -0.0016 ZZZX= 0.0023 ZZZY= 0.0016 XXYY= -33.0555 XXZZ= -33.0552 YYZZ= -52.1053 XXYZ= 0.0000 YYXZ= 0.0005 ZZXY= 0.0033 N-N= 1.260060848360D+02 E-N=-6.150941583759D+02 KE= 1.556117432255D+02 Exact polarizability: 38.071 0.000 40.771 0.000 0.000 40.770 Approx polarizability: 53.264 0.000 51.325 0.000 0.000 51.322 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003047 0.000206823 0.000208107 2 6 0.000000531 0.000257083 -0.000157833 3 6 -0.000002057 0.000054751 -0.000031305 4 6 0.000004911 0.000004659 -0.000018660 5 1 0.000108901 -0.000211830 -0.000258473 6 1 -0.000109360 -0.000212065 -0.000261898 7 1 -0.000107994 -0.000227310 0.000243786 8 1 0.000110251 -0.000228233 0.000244863 9 1 0.000247957 0.000081982 0.000071437 10 1 -0.000248367 0.000080383 0.000070961 11 1 -0.000249039 0.000097789 -0.000056173 12 1 0.000247312 0.000095969 -0.000054812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261898 RMS 0.000164326 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. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 126.0060848360 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 The nuclear repulsion energy is now 126.0060848360 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= 5070972. SCF Done: E(RB+HF-LYP) = -157.211927249 A.U. after 8 cycles Convg = 0.1694D-08 -V/T = 2.0103 S**2 = 0.0000 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 76 NOA= 16 NOB= 16 NVA= 60 NVB= 60 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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= 4712638. 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= 5.48D-16 Conv= 1.00D-12. Inverted reduced A of dimension 28 with in-core refinement. Isotropic polarizability for W= 0.000000 39.87 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17577 -10.17560 -10.17245 -10.17228 -0.82297 Alpha occ. eigenvalues -- -0.65002 -0.64999 -0.53273 -0.47408 -0.46507 Alpha occ. eigenvalues -- -0.37980 -0.37968 -0.34651 -0.30509 -0.29505 Alpha occ. eigenvalues -- -0.29503 Alpha virt. eigenvalues -- 0.09463 0.09506 0.13328 0.13352 0.18646 Alpha virt. eigenvalues -- 0.18726 0.19522 0.19935 0.19963 0.26288 Alpha virt. eigenvalues -- 0.27078 0.38016 0.51068 0.51315 0.55527 Alpha virt. eigenvalues -- 0.58186 0.58213 0.63846 0.63853 0.69611 Alpha virt. eigenvalues -- 0.72227 0.72229 0.76326 0.77873 0.84886 Alpha virt. eigenvalues -- 0.87278 0.87382 0.88307 0.94107 0.94131 Alpha virt. eigenvalues -- 0.96700 0.99413 1.29133 1.29219 1.29220 Alpha virt. eigenvalues -- 1.35853 1.58808 1.70795 1.91121 1.91122 Alpha virt. eigenvalues -- 1.93749 1.97480 1.97720 1.97723 2.02130 Alpha virt. eigenvalues -- 2.04205 2.04208 2.14811 2.28650 2.28652 Alpha virt. eigenvalues -- 2.38477 2.51908 2.51908 2.64315 2.71760 Alpha virt. eigenvalues -- 2.84995 4.08686 4.32333 4.32335 4.70217 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.049572 0.371972 -0.152800 0.370786 0.367804 0.367804 2 C 0.371972 5.037771 0.373479 -0.152800 -0.028941 -0.028940 3 C -0.152800 0.373479 5.037776 0.371970 0.007849 0.007849 4 C 0.370786 -0.152800 0.371970 5.049578 -0.029380 -0.029381 5 H 0.367804 -0.028941 0.007849 -0.029380 0.598640 -0.037546 6 H 0.367804 -0.028940 0.007849 -0.029381 -0.037546 0.598639 7 H -0.029758 0.371401 -0.029326 0.007864 0.003552 -0.008186 8 H -0.029758 0.371402 -0.029327 0.007864 -0.008187 0.003552 9 H 0.007864 -0.029336 0.371402 -0.029749 -0.000385 -0.000278 10 H 0.007864 -0.029336 0.371402 -0.029748 -0.000278 -0.000385 11 H -0.029371 0.007849 -0.028949 0.367804 -0.008342 0.003641 12 H -0.029372 0.007849 -0.028950 0.367804 0.003641 -0.008342 7 8 9 10 11 12 1 C -0.029758 -0.029758 0.007864 0.007864 -0.029371 -0.029372 2 C 0.371401 0.371402 -0.029336 -0.029336 0.007849 0.007849 3 C -0.029326 -0.029327 0.371402 0.371402 -0.028949 -0.028950 4 C 0.007864 0.007864 -0.029749 -0.029748 0.367804 0.367804 5 H 0.003552 -0.008187 -0.000385 -0.000278 -0.008342 0.003641 6 H -0.008186 0.003552 -0.000278 -0.000385 0.003641 -0.008342 7 H 0.584268 -0.035501 -0.008030 0.003464 -0.000385 -0.000278 8 H -0.035501 0.584270 0.003465 -0.008031 -0.000278 -0.000385 9 H -0.008030 0.003465 0.584264 -0.035499 0.003552 -0.008186 10 H 0.003464 -0.008031 -0.035499 0.584263 -0.008186 0.003552 11 H -0.000385 -0.000278 0.003552 -0.008186 0.598631 -0.037544 12 H -0.000278 -0.000385 -0.008186 0.003552 -0.037544 0.598637 Mulliken atomic charges: 1 1 C -0.272606 2 C -0.272370 3 C -0.272375 4 C -0.272612 5 H 0.131574 6 H 0.131574 7 H 0.140914 8 H 0.140915 9 H 0.140916 10 H 0.140917 11 H 0.131577 12 H 0.131576 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.009458 2 C 0.009459 3 C 0.009458 4 C -0.009459 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.101668 2 C 0.100760 3 C 0.100752 4 C 0.101658 5 H -0.055135 6 H -0.055133 7 H -0.046080 8 H -0.046079 9 H -0.046076 10 H -0.046077 11 H -0.055128 12 H -0.055132 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.008599 2 C 0.008601 3 C 0.008599 4 C -0.008602 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 272.4536 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1958 Tot= 0.1958 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.4847 YY= -26.9159 ZZ= -26.9162 XY= 0.0002 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9543 YY= -0.4770 ZZ= -0.4773 XY= 0.0002 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0001 ZZZ= -0.7208 XYY= 0.0000 XXY= -0.0001 XXZ= -0.2253 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.3621 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -53.4081 YYYY= -162.3444 ZZZZ= -162.3473 XXXY= 0.0073 XXXZ= 0.0017 YYYX= 0.0102 YYYZ= -0.0016 ZZZX= 0.0023 ZZZY= 0.0016 XXYY= -33.0552 XXZZ= -33.0555 YYZZ= -52.1053 XXYZ= 0.0000 YYXZ= 0.0006 ZZXY= 0.0033 N-N= 1.260060848360D+02 E-N=-6.150941581296D+02 KE= 1.556117432775D+02 Exact polarizability: 38.071 0.000 40.770 0.000 0.000 40.772 Approx polarizability: 53.264 0.000 51.322 0.000 0.000 51.325 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003070 -0.000013369 0.000003287 2 6 0.000000483 0.000203135 -0.000211875 3 6 -0.000002076 -0.000149943 -0.000251555 4 6 0.000004858 -0.000033843 -0.000057218 5 1 -0.000248792 -0.000056799 -0.000096981 6 1 0.000248322 -0.000056928 -0.000100357 7 1 -0.000107982 -0.000259332 0.000211669 8 1 0.000110308 -0.000260289 0.000212794 9 1 -0.000109714 0.000243249 0.000226593 10 1 0.000109312 0.000241849 0.000226236 11 1 -0.000249020 0.000072070 -0.000081999 12 1 0.000247369 0.000070199 -0.000080594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260289 RMS 0.000163784 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. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 126.0060848360 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 The nuclear repulsion energy is now 126.0060848360 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= 5070972. SCF Done: E(RB+HF-LYP) = -157.211927248 A.U. after 8 cycles Convg = 0.1694D-08 -V/T = 2.0103 S**2 = 0.0000 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 76 NOA= 16 NOB= 16 NVA= 60 NVB= 60 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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= 4712638. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 2 vectors were produced by pass 8. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 4.50D-16 Conv= 1.00D-12. Inverted reduced A of dimension 27 with in-core refinement. Isotropic polarizability for W= 0.000000 39.87 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.17577 -10.17560 -10.17245 -10.17228 -0.82297 Alpha occ. eigenvalues -- -0.65002 -0.64999 -0.53273 -0.47408 -0.46507 Alpha occ. eigenvalues -- -0.37980 -0.37968 -0.34651 -0.30509 -0.29505 Alpha occ. eigenvalues -- -0.29503 Alpha virt. eigenvalues -- 0.09463 0.09506 0.13328 0.13352 0.18646 Alpha virt. eigenvalues -- 0.18726 0.19522 0.19935 0.19963 0.26288 Alpha virt. eigenvalues -- 0.27078 0.38016 0.51068 0.51315 0.55527 Alpha virt. eigenvalues -- 0.58186 0.58213 0.63846 0.63853 0.69611 Alpha virt. eigenvalues -- 0.72227 0.72229 0.76326 0.77873 0.84886 Alpha virt. eigenvalues -- 0.87278 0.87382 0.88307 0.94107 0.94131 Alpha virt. eigenvalues -- 0.96700 0.99413 1.29133 1.29219 1.29220 Alpha virt. eigenvalues -- 1.35853 1.58808 1.70795 1.91121 1.91122 Alpha virt. eigenvalues -- 1.93749 1.97480 1.97720 1.97723 2.02130 Alpha virt. eigenvalues -- 2.04205 2.04208 2.14811 2.28650 2.28652 Alpha virt. eigenvalues -- 2.38477 2.51908 2.51908 2.64315 2.71760 Alpha virt. eigenvalues -- 2.84995 4.08686 4.32333 4.32335 4.70217 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.037774 0.371973 -0.152800 0.373478 0.371401 0.371402 2 C 0.371973 5.049575 0.370786 -0.152800 -0.029750 -0.029748 3 C -0.152800 0.370786 5.049575 0.371969 0.007864 0.007864 4 C 0.373478 -0.152800 0.371969 5.037773 -0.029335 -0.029336 5 H 0.371401 -0.029750 0.007864 -0.029335 0.584268 -0.035500 6 H 0.371402 -0.029748 0.007864 -0.029336 -0.035500 0.584266 7 H -0.028949 0.367803 -0.029371 0.007849 0.003552 -0.008186 8 H -0.028950 0.367804 -0.029372 0.007848 -0.008187 0.003552 9 H 0.007848 -0.029381 0.367804 -0.028940 -0.000385 -0.000278 10 H 0.007849 -0.029381 0.367804 -0.028940 -0.000278 -0.000385 11 H -0.029326 0.007864 -0.029757 0.371401 -0.008030 0.003464 12 H -0.029327 0.007864 -0.029758 0.371402 0.003464 -0.008031 7 8 9 10 11 12 1 C -0.028949 -0.028950 0.007848 0.007849 -0.029326 -0.029327 2 C 0.367803 0.367804 -0.029381 -0.029381 0.007864 0.007864 3 C -0.029371 -0.029372 0.367804 0.367804 -0.029757 -0.029758 4 C 0.007849 0.007848 -0.028940 -0.028940 0.371401 0.371402 5 H 0.003552 -0.008187 -0.000385 -0.000278 -0.008030 0.003464 6 H -0.008186 0.003552 -0.000278 -0.000385 0.003464 -0.008031 7 H 0.598637 -0.037545 -0.008342 0.003640 -0.000385 -0.000278 8 H -0.037545 0.598639 0.003641 -0.008342 -0.000278 -0.000385 9 H -0.008342 0.003641 0.598635 -0.037544 0.003552 -0.008187 10 H 0.003640 -0.008342 -0.037544 0.598637 -0.008186 0.003552 11 H -0.000385 -0.000278 0.003552 -0.008186 0.584264 -0.035499 12 H -0.000278 -0.000385 -0.008187 0.003552 -0.035499 0.584267 Mulliken atomic charges: 1 1 C -0.272374 2 C -0.272610 3 C -0.272608 4 C -0.272371 5 H 0.140915 6 H 0.140916 7 H 0.131575 8 H 0.131575 9 H 0.131576 10 H 0.131574 11 H 0.140916 12 H 0.140915 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.009457 2 C -0.009459 3 C -0.009458 4 C 0.009460 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.100756 2 C 0.101665 3 C 0.101662 4 C 0.100756 5 H -0.046080 6 H -0.046077 7 H -0.055133 8 H -0.055132 9 H -0.055130 10 H -0.055132 11 H -0.046076 12 H -0.046079 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008600 2 C -0.008600 3 C -0.008600 4 C 0.008601 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 272.4536 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1958 Tot= 0.1958 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.4847 YY= -26.9159 ZZ= -26.9162 XY= 0.0002 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9543 YY= -0.4770 ZZ= -0.4773 XY= 0.0002 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0001 ZZZ= 0.7208 XYY= 0.0000 XXY= -0.0001 XXZ= 0.2253 XZZ= 0.0000 YZZ= 0.0001 YYZ= 0.3621 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -53.4081 YYYY= -162.3444 ZZZZ= -162.3473 XXXY= 0.0073 XXXZ= 0.0017 YYYX= 0.0102 YYYZ= -0.0016 ZZZX= 0.0023 ZZZY= 0.0016 XXYY= -33.0552 XXZZ= -33.0555 YYZZ= -52.1053 XXYZ= 0.0000 YYXZ= 0.0006 ZZXY= 0.0032 N-N= 1.260060848360D+02 E-N=-6.150941581433D+02 KE= 1.556117432744D+02 Exact polarizability: 38.071 0.000 40.770 0.000 0.000 40.772 Approx polarizability: 53.264 0.000 51.322 0.000 0.000 51.325 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003070 0.000152797 0.000262070 2 6 0.000000525 0.000036807 0.000046894 3 6 -0.000002083 0.000016182 0.000007184 4 6 0.000004892 -0.000200129 0.000201507 5 1 0.000108900 -0.000243938 -0.000226445 6 1 -0.000109322 -0.000244147 -0.000229853 7 1 0.000249694 -0.000071994 0.000082382 8 1 -0.000247433 -0.000073108 0.000083516 9 1 0.000247959 0.000056166 0.000097167 10 1 -0.000248326 0.000054591 0.000096720 11 1 0.000108633 0.000259358 -0.000211240 12 1 -0.000110369 0.000257414 -0.000209902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000262070 RMS 0.000163788 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 5.7723429573D-06 Isotropic polarizability= 39.87 Bohr**3. 1 2 3 1 0.380696D+02 2 -0.494103D-03 0.407700D+02 3 0.552509D-05 0.234249D-05 0.407700D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 2.0471842536D-08 Max difference between off-diagonal polar derivs: MXY= 3 1 M= 1 D= 1.4153630518D-04 Max difference in off-diagonal hyperpolarizabilities= 1.1672772001D-05 ZZY Final packed hyperpolarizability: K= 1 block: 1 1 0.635718D-04 K= 2 block: 1 2 1 0.689268D-04 2 -0.624786D-03 0.108521D-02 K= 3 block: 1 2 3 1 0.473411D-05 2 -0.250547D-02 0.277149D-04 3 0.533203D-03 0.801690D-03 -0.234400D-05 Full mass-weighted force constant matrix: Low frequencies --- -133.9187 -0.0010 -0.0007 0.0002 22.7117 22.7239 Low frequencies --- 42.5029 744.0828 744.0838 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.4592890 0.3276244 0.3276249 Diagonal vibrational hyperpolarizability: -0.0000219 -0.0003034 -0.0000087 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -133.9187 744.0828 744.0838 Red. masses -- 1.4562 1.1264 1.1263 Frc consts -- 0.0154 0.3674 0.3674 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 0.0000 0.3066 0.3066 Depolar (P) -- 0.0276 0.7500 0.7500 Depolar (U) -- 0.0538 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.00 0.04 0.00 0.00 -0.06 0.00 0.00 2 6 -0.10 0.00 0.00 -0.06 0.00 0.00 -0.04 0.00 0.00 3 6 0.10 0.00 0.00 -0.04 0.00 0.00 0.06 0.00 0.00 4 6 -0.10 0.00 0.00 0.06 0.00 0.00 0.04 0.00 0.00 5 1 0.26 0.16 0.16 -0.12 -0.30 -0.03 0.16 0.11 0.32 6 1 0.26 -0.16 -0.16 -0.12 0.30 0.03 0.16 -0.11 -0.32 7 1 -0.26 0.16 -0.16 0.16 -0.32 0.11 0.12 -0.03 0.30 8 1 -0.26 -0.16 0.16 0.16 0.32 -0.11 0.12 0.03 -0.30 9 1 0.26 0.16 0.16 0.12 0.30 0.03 -0.16 -0.11 -0.32 10 1 0.26 -0.16 -0.16 0.12 -0.30 -0.03 -0.16 0.11 0.32 11 1 -0.26 0.16 -0.16 -0.16 0.32 -0.11 -0.12 0.03 -0.30 12 1 -0.26 -0.16 0.16 -0.16 -0.32 0.11 -0.12 -0.03 0.30 4 5 6 A A A Frequencies -- 749.7451 758.7765 926.9869 Red. masses -- 1.0516 5.1357 2.4660 Frc consts -- 0.3483 1.7421 1.2485 IR Inten -- 2.9678 0.0000 1.3579 Raman Activ -- 0.0000 5.9885 0.0000 Depolar (P) -- 0.7500 0.7500 0.7376 Depolar (U) -- 0.8571 0.8571 0.8490 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 0.00 0.22 0.22 0.00 0.18 0.02 2 6 0.03 0.00 0.00 0.00 -0.22 0.22 0.00 -0.18 0.02 3 6 0.03 0.00 0.00 0.00 -0.22 -0.22 0.00 0.18 0.02 4 6 0.03 0.00 0.00 0.00 0.22 -0.22 0.00 -0.18 0.02 5 1 -0.19 -0.21 -0.21 -0.02 0.20 0.20 -0.01 0.31 -0.12 6 1 -0.19 0.21 0.21 0.02 0.20 0.20 0.01 0.31 -0.12 7 1 -0.19 0.21 -0.21 -0.02 -0.20 0.20 -0.01 -0.31 -0.12 8 1 -0.19 -0.21 0.21 0.02 -0.20 0.20 0.01 -0.31 -0.12 9 1 -0.19 -0.21 -0.21 0.02 -0.20 -0.20 -0.01 0.31 -0.12 10 1 -0.19 0.21 0.21 -0.02 -0.20 -0.20 0.01 0.31 -0.12 11 1 -0.19 0.21 -0.21 0.02 0.20 -0.20 -0.01 -0.31 -0.12 12 1 -0.19 -0.21 0.21 -0.02 0.20 -0.20 0.01 -0.31 -0.12 7 8 9 A A A Frequencies -- 926.9912 983.1071 986.1381 Red. masses -- 2.4659 2.8883 1.0078 Frc consts -- 1.2485 1.6447 0.5774 IR Inten -- 1.3579 0.0000 0.0000 Raman Activ -- 0.0000 18.8019 0.0000 Depolar (P) -- 0.4491 0.7500 0.3180 Depolar (U) -- 0.6199 0.8571 0.4825 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.18 0.00 -0.15 0.15 0.00 0.00 0.00 2 6 0.00 0.02 -0.18 0.00 -0.15 -0.15 0.00 0.00 0.00 3 6 0.00 0.02 0.18 0.00 0.15 -0.15 0.00 0.00 0.00 4 6 0.00 0.02 -0.18 0.00 0.15 0.15 0.00 0.00 0.00 5 1 -0.01 -0.12 0.31 0.00 -0.23 0.23 0.00 0.25 -0.25 6 1 0.01 -0.12 0.31 0.00 -0.23 0.23 0.00 -0.25 0.25 7 1 0.01 -0.12 -0.31 0.00 -0.23 -0.23 0.00 -0.25 -0.25 8 1 -0.01 -0.12 -0.31 0.00 -0.23 -0.23 0.00 0.25 0.25 9 1 -0.01 -0.12 0.31 0.00 0.23 -0.23 0.00 0.25 -0.25 10 1 0.01 -0.12 0.31 0.00 0.23 -0.23 0.00 -0.25 0.25 11 1 0.01 -0.12 -0.31 0.00 0.23 0.23 0.00 -0.25 -0.25 12 1 -0.01 -0.12 -0.31 0.00 0.23 0.23 0.00 0.25 0.25 10 11 12 A A A Frequencies -- 1009.9997 1171.2905 1246.0182 Red. masses -- 4.1374 2.0789 1.0078 Frc consts -- 2.4867 1.6804 0.9219 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 27.4563 0.0000 0.0000 Depolar (P) -- 0.0770 0.6659 0.7500 Depolar (U) -- 0.1430 0.7994 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.19 0.19 0.16 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.19 -0.19 -0.16 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.19 -0.19 0.16 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.19 0.19 -0.16 0.00 0.00 0.00 0.00 0.00 5 1 0.01 0.21 0.21 -0.08 -0.23 -0.23 0.00 0.25 -0.25 6 1 -0.01 0.21 0.21 -0.08 0.23 0.23 0.00 -0.25 0.25 7 1 -0.01 0.21 -0.21 0.08 -0.23 0.23 0.00 0.25 0.25 8 1 0.01 0.21 -0.21 0.08 0.23 -0.23 0.00 -0.25 -0.25 9 1 -0.01 -0.21 -0.21 -0.08 -0.23 -0.23 0.00 0.25 -0.25 10 1 0.01 -0.21 -0.21 -0.08 0.23 0.23 0.00 -0.25 0.25 11 1 0.01 -0.21 0.21 0.08 -0.23 0.23 0.00 0.25 0.25 12 1 -0.01 -0.21 0.21 0.08 0.23 -0.23 0.00 -0.25 -0.25 13 14 15 A A A Frequencies -- 1249.5246 1265.2725 1265.2732 Red. masses -- 1.3711 1.2010 1.2010 Frc consts -- 1.2613 1.1328 1.1328 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 6.6489 20.4235 20.4234 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.06 0.06 0.00 0.00 -0.07 0.00 0.00 2 6 0.00 0.06 0.06 0.07 0.00 0.00 0.06 0.00 0.00 3 6 0.00 -0.06 0.06 -0.06 0.00 0.00 0.07 0.00 0.00 4 6 0.00 -0.06 -0.06 -0.07 0.00 0.00 -0.06 0.00 0.00 5 1 0.00 -0.25 0.25 -0.02 -0.32 0.15 0.02 -0.14 0.31 6 1 0.00 -0.25 0.25 -0.02 0.32 -0.15 0.02 0.14 -0.31 7 1 0.00 -0.25 -0.25 -0.02 0.31 0.14 -0.02 -0.15 -0.32 8 1 0.00 -0.25 -0.25 -0.02 -0.31 -0.14 -0.02 0.15 0.32 9 1 0.00 0.25 -0.25 0.02 0.32 -0.15 -0.02 0.14 -0.31 10 1 0.00 0.25 -0.25 0.02 -0.32 0.15 -0.02 -0.14 0.31 11 1 0.00 0.25 0.25 0.02 -0.31 -0.14 0.02 0.15 0.32 12 1 0.00 0.25 0.25 0.02 0.31 0.14 0.02 -0.15 -0.32 16 17 18 A A A Frequencies -- 1276.2969 1307.8103 1307.8123 Red. masses -- 1.3848 1.5177 1.5178 Frc consts -- 1.3291 1.5295 1.5295 IR Inten -- 0.0000 0.1243 0.1244 Raman Activ -- 0.0000 0.0000 0.0000 Depolar (P) -- 0.4397 0.7500 0.7463 Depolar (U) -- 0.6108 0.8571 0.8547 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.07 0.00 -0.10 0.04 0.00 0.04 -0.10 2 6 0.00 0.07 0.07 0.00 0.10 0.04 0.00 0.04 0.10 3 6 0.00 0.07 -0.07 0.00 -0.10 0.04 0.00 0.04 -0.10 4 6 0.00 -0.07 -0.07 0.00 0.10 0.04 0.00 0.04 0.10 5 1 0.00 0.25 -0.25 0.01 0.22 -0.26 0.01 -0.26 0.22 6 1 0.00 0.25 -0.25 -0.01 0.22 -0.26 -0.01 -0.26 0.22 7 1 0.00 -0.25 -0.25 0.01 -0.22 -0.26 -0.01 -0.26 -0.22 8 1 0.00 -0.25 -0.25 -0.01 -0.22 -0.26 0.01 -0.26 -0.22 9 1 0.00 -0.25 0.25 0.01 0.22 -0.26 0.01 -0.26 0.22 10 1 0.00 -0.25 0.25 -0.01 0.22 -0.26 -0.01 -0.26 0.22 11 1 0.00 0.25 0.25 0.01 -0.22 -0.26 -0.01 -0.26 -0.22 12 1 0.00 0.25 0.25 -0.01 -0.22 -0.26 0.01 -0.26 -0.22 19 20 21 A A A Frequencies -- 1509.5321 1512.9974 1512.9974 Red. masses -- 1.0780 1.0874 1.0874 Frc consts -- 1.4473 1.4666 1.4666 IR Inten -- 0.0000 0.3059 0.3059 Raman Activ -- 34.1488 0.0000 0.0001 Depolar (P) -- 0.7500 0.7493 0.7499 Depolar (U) -- 0.8571 0.8567 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.03 0.00 0.02 0.01 0.00 0.04 0.04 2 6 0.00 0.03 -0.03 0.00 0.04 -0.04 0.00 -0.01 0.02 3 6 0.00 0.03 0.03 0.00 0.02 0.01 0.00 0.04 0.04 4 6 0.00 -0.03 0.03 0.00 0.04 -0.04 0.00 -0.01 0.02 5 1 0.22 0.20 0.20 -0.09 -0.09 -0.08 -0.29 -0.26 -0.27 6 1 -0.22 0.20 0.20 0.09 -0.09 -0.08 0.29 -0.26 -0.27 7 1 0.22 -0.20 0.20 0.29 -0.27 0.26 -0.09 0.08 -0.09 8 1 -0.22 -0.20 0.20 -0.29 -0.27 0.26 0.09 0.08 -0.09 9 1 -0.22 -0.20 -0.20 -0.09 -0.09 -0.08 -0.29 -0.26 -0.27 10 1 0.22 -0.20 -0.20 0.09 -0.09 -0.08 0.29 -0.26 -0.27 11 1 -0.22 0.20 -0.20 0.29 -0.27 0.26 -0.09 0.08 -0.09 12 1 0.22 0.20 -0.20 -0.29 -0.27 0.26 0.09 0.08 -0.09 22 23 24 A A A Frequencies -- 1549.1335 3064.6927 3067.5460 Red. masses -- 1.1290 1.0577 1.0579 Frc consts -- 1.5964 5.8531 5.8650 IR Inten -- 0.0000 0.0012 97.7459 Raman Activ -- 19.3483 70.8367 0.0005 Depolar (P) -- 0.5727 0.7500 0.5216 Depolar (U) -- 0.7283 0.8571 0.6856 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.04 0.00 -0.02 -0.02 0.00 0.03 0.03 2 6 0.00 -0.04 0.04 0.00 0.02 -0.02 0.00 0.00 0.00 3 6 0.00 0.04 0.04 0.00 0.02 0.02 0.00 0.03 0.03 4 6 0.00 0.04 -0.04 0.00 -0.02 0.02 0.00 0.00 0.00 5 1 0.22 0.19 0.19 -0.29 0.14 0.14 0.41 -0.20 -0.20 6 1 -0.22 0.19 0.19 0.29 0.14 0.14 -0.41 -0.20 -0.20 7 1 -0.22 0.19 -0.19 -0.29 -0.14 0.14 -0.01 0.00 0.00 8 1 0.22 0.19 -0.19 0.29 -0.14 0.14 0.01 0.00 0.00 9 1 -0.22 -0.19 -0.19 0.29 -0.14 -0.14 0.41 -0.20 -0.20 10 1 0.22 -0.19 -0.19 -0.29 -0.14 -0.14 -0.41 -0.20 -0.20 11 1 0.22 -0.19 0.19 0.29 0.14 -0.14 0.00 0.00 0.00 12 1 -0.22 -0.19 0.19 -0.29 0.14 -0.14 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 3067.5462 3079.0592 3092.1431 Red. masses -- 1.0579 1.0634 1.1110 Frc consts -- 5.8650 5.9398 6.2588 IR Inten -- 97.7459 0.0001 0.0000 Raman Activ -- 0.0005 309.3815 0.0002 Depolar (P) -- 0.5382 0.0239 0.2941 Depolar (U) -- 0.6997 0.0467 0.4545 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.03 0.03 -0.05 0.00 0.00 2 6 0.00 -0.03 0.03 0.00 0.03 -0.03 0.05 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.03 -0.03 -0.05 0.00 0.00 4 6 0.00 -0.03 0.03 0.00 -0.03 0.03 0.05 0.00 0.00 5 1 0.00 0.00 0.00 0.29 -0.14 -0.14 0.29 -0.15 -0.15 6 1 0.00 0.00 0.00 -0.29 -0.14 -0.14 0.28 0.15 0.15 7 1 0.41 0.20 -0.20 -0.29 -0.14 0.14 -0.29 -0.15 0.15 8 1 -0.41 0.20 -0.20 0.29 -0.14 0.14 -0.28 0.15 -0.15 9 1 0.01 0.00 0.00 -0.29 0.14 0.14 0.28 -0.15 -0.15 10 1 -0.01 0.00 0.00 0.29 0.14 0.14 0.28 0.15 0.15 11 1 0.41 0.20 -0.20 0.29 0.14 -0.14 -0.28 -0.15 0.15 12 1 -0.41 0.20 -0.20 -0.29 0.14 -0.14 -0.28 0.15 -0.15 28 29 30 A A A Frequencies -- 3111.8691 3111.8693 3132.0730 Red. masses -- 1.1089 1.1089 1.1076 Frc consts -- 6.3268 6.3268 6.4018 IR Inten -- 0.0000 0.0000 115.6307 Raman Activ -- 137.0127 137.0128 0.0001 Depolar (P) -- 0.7500 0.7500 0.7497 Depolar (U) -- 0.8571 0.8571 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 2 6 0.00 0.00 0.00 -0.07 0.00 0.00 0.05 0.00 0.00 3 6 0.07 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 4 6 0.00 0.00 0.00 0.07 0.00 0.00 0.05 0.00 0.00 5 1 0.40 -0.21 -0.21 -0.01 0.00 0.00 -0.28 0.15 0.15 6 1 0.40 0.21 0.21 -0.01 0.00 0.00 -0.28 -0.15 -0.15 7 1 0.01 0.00 -0.01 0.40 0.21 -0.21 -0.28 -0.15 0.15 8 1 0.01 0.00 0.01 0.40 -0.21 0.21 -0.28 0.15 -0.15 9 1 -0.40 0.21 0.21 0.01 -0.01 0.00 -0.28 0.15 0.15 10 1 -0.40 -0.21 -0.21 0.01 0.01 0.00 -0.28 -0.15 -0.15 11 1 -0.01 0.00 0.00 -0.40 -0.21 0.21 -0.28 -0.15 0.15 12 1 -0.01 0.00 0.00 -0.40 0.21 -0.21 -0.28 0.15 -0.15 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 56.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 170.38700 170.38719 295.78156 X -0.00016 -0.00002 1.00000 Y 0.99677 -0.08033 0.00016 Z 0.08033 0.99677 0.00004 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.50834 0.50834 0.29283 Rotational constants (GHZ): 10.59201 10.59200 6.10160 1 imaginary frequencies ignored. Zero-point vibrational energy 291474.1 (Joules/Mol) 69.66399 (Kcal/Mol) Vibrational temperatures: 1070.57 1070.57 1078.71 1091.71 1333.73 (Kelvin) 1333.73 1414.47 1418.83 1453.16 1685.22 1792.74 1797.79 1820.44 1820.44 1836.30 1881.65 1881.65 2171.88 2176.86 2176.86 2228.85 4409.40 4413.51 4413.51 4430.07 4448.90 4477.28 4477.28 4506.35 Zero-point correction= 0.111017 (Hartree/Particle) Thermal correction to Energy= 0.114562 Thermal correction to Enthalpy= 0.115506 Thermal correction to Gibbs Free Energy= 0.085329 Sum of electronic and zero-point Energies= -157.100838 Sum of electronic and thermal Energies= -157.097292 Sum of electronic and thermal Enthalpies= -157.096348 Sum of electronic and thermal Free Energies= -157.126526 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 71.889 12.634 63.515 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.993 Rotational 0.889 2.981 23.667 Vibrational 70.111 6.672 1.855 Q Log10(Q) Ln(Q) Total Bot 0.564527D-39 -39.248316 -90.372586 Total V=0 0.654159D+12 11.815683 27.206616 Vib (Bot) 0.103146D-50 -50.986549 -117.400868 Vib (V=0) 0.119522D+01 0.077450 0.178334 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.164993D+08 7.217465 16.618827 Rotational 0.331718D+05 4.520769 10.409454 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000072442 0.000003051 -0.000127682 2 6 -0.000122700 -0.000000514 0.000077486 3 6 0.000069609 0.000002098 0.000117183 4 6 0.000119717 -0.000004865 -0.000067135 5 1 0.000152104 0.000067338 0.000166601 6 1 0.000152291 -0.000066828 0.000170003 7 1 0.000167417 -0.000068206 -0.000151912 8 1 0.000168434 0.000065934 -0.000153051 9 1 -0.000151443 -0.000066514 -0.000166767 10 1 -0.000149974 0.000066834 -0.000166376 11 1 -0.000167469 0.000067542 0.000151505 12 1 -0.000165543 -0.000065871 0.000150144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170003 RMS 0.000120601 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000072( 1) 0.000003( 13) -0.000128( 25) 2 C -0.000123( 2) -0.000001( 14) 0.000077( 26) 3 C 0.000070( 3) 0.000002( 15) 0.000117( 27) 4 C 0.000120( 4) -0.000005( 16) -0.000067( 28) 5 H 0.000152( 5) 0.000067( 17) 0.000167( 29) 6 H 0.000152( 6) -0.000067( 18) 0.000170( 30) 7 H 0.000167( 7) -0.000068( 19) -0.000152( 31) 8 H 0.000168( 8) 0.000066( 20) -0.000153( 32) 9 H -0.000151( 9) -0.000067( 21) -0.000167( 33) 10 H -0.000150( 10) 0.000067( 22) -0.000166( 34) 11 H -0.000167( 11) 0.000068( 23) 0.000152( 35) 12 H -0.000166( 12) -0.000066( 24) 0.000150( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000170003 RMS 0.000120601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.00099 0.02560 0.02577 0.02577 0.03709 Eigenvalues --- 0.05029 0.05366 0.05366 0.05921 0.06547 Eigenvalues --- 0.07617 0.10909 0.10909 0.12658 0.12658 Eigenvalues --- 0.15987 0.17671 0.22168 0.22893 0.33365 Eigenvalues --- 0.33365 0.51974 0.66387 0.70354 0.74577 Eigenvalues --- 0.74578 0.76926 0.76926 0.87925 0.97921 Eigenvalue 1 out of range, new value = 0.000993 Eigenvector: 1 X1 0.00000 Y1 0.10244 Z1 -0.00001 X2 0.00000 Y2 -0.10244 Z2 0.00001 X3 0.00001 Y3 0.10244 Z3 0.00000 X4 0.00000 Y4 -0.10244 Z4 0.00000 X5 0.15752 Y5 0.26483 Z5 0.15748 X6 -0.15752 Y6 0.26482 Z6 -0.15752 X7 0.15749 Y7 -0.26485 Z7 -0.15751 X8 -0.15751 Y8 -0.26481 Z8 0.15754 X9 0.15754 Y9 0.26482 Z9 0.15750 X10 -0.15751 Y10 0.26483 Z10 -0.15750 X11 0.15750 Y11 -0.26483 Z11 -0.15752 X12 -0.15750 Y12 -0.26482 Z12 0.15753 Angle between quadratic step and forces= 28.69 degrees. Linear search not attempted -- first point. TrRot= -0.000002 0.000000 0.000000 0.000000 -0.000013 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.47161 -0.00007 0.00000 0.00030 0.00031 -1.47129 Y1 -0.00005 0.00000 0.00000 -0.00002 -0.00002 -0.00006 Z1 -1.47141 -0.00013 0.00000 0.00014 0.00012 -1.47129 X2 -1.47142 -0.00012 0.00000 0.00014 0.00012 -1.47130 Y2 0.00012 0.00000 0.00000 0.00003 0.00003 0.00015 Z2 1.47160 0.00008 0.00000 -0.00029 -0.00031 1.47129 X3 1.47161 0.00007 0.00000 -0.00031 -0.00033 1.47129 Y3 -0.00002 0.00000 0.00000 -0.00002 -0.00003 -0.00005 Z3 1.47143 0.00012 0.00000 -0.00016 -0.00014 1.47129 X4 1.47143 0.00012 0.00000 -0.00015 -0.00014 1.47129 Y4 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00005 Z4 -1.47162 -0.00007 0.00000 0.00031 0.00033 -1.47129 X5 -2.33483 0.00015 0.00000 0.00173 0.00176 -2.33308 Y5 1.67030 0.00007 0.00000 0.00118 0.00118 1.67148 Z5 -2.33495 0.00017 0.00000 0.00179 0.00176 -2.33319 X6 -2.33482 0.00015 0.00000 0.00177 0.00180 -2.33302 Y6 -1.67047 -0.00007 0.00000 -0.00132 -0.00131 -1.67178 Z6 -2.33483 0.00017 0.00000 0.00195 0.00192 -2.33291 X7 -2.33499 0.00017 0.00000 0.00184 0.00180 -2.33319 Y7 -1.67014 -0.00007 0.00000 -0.00119 -0.00119 -1.67133 Z7 2.33494 -0.00015 0.00000 -0.00173 -0.00176 2.33319 X8 -2.33479 0.00017 0.00000 0.00190 0.00187 -2.33292 Y8 1.67062 0.00007 0.00000 0.00130 0.00131 1.67193 Z8 2.33470 -0.00015 0.00000 -0.00178 -0.00181 2.33290 X9 2.33473 -0.00015 0.00000 -0.00180 -0.00183 2.33290 Y9 -1.67046 -0.00007 0.00000 -0.00130 -0.00130 -1.67176 Z9 2.33489 -0.00017 0.00000 -0.00189 -0.00186 2.33302 X10 2.33489 -0.00015 0.00000 -0.00168 -0.00171 2.33318 Y10 1.67034 0.00007 0.00000 0.00117 0.00116 1.67150 Z10 2.33488 -0.00017 0.00000 -0.00184 -0.00181 2.33307 X11 2.33492 -0.00017 0.00000 -0.00193 -0.00190 2.33302 Y11 1.67030 0.00007 0.00000 0.00131 0.00131 1.67161 Z11 -2.33486 0.00015 0.00000 0.00181 0.00184 -2.33302 X12 2.33484 -0.00017 0.00000 -0.00179 -0.00177 2.33308 Y12 -1.67049 -0.00007 0.00000 -0.00115 -0.00116 -1.67165 Z12 -2.33478 0.00015 0.00000 0.00168 0.00171 -2.33307 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000121 0.000300 YES Maximum Displacement 0.001921 0.001800 NO RMS Displacement 0.001345 0.001200 NO Predicted change in Energy=-2.561431D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C4H8|PCUSER|15-Dec-2010|0||# B3LYP/6 -31G* POP=FULL GFPRINT FREQ=RAMAN||Cyclobutane||0,1|C,-0.7787414789,-0 .0000238736,-0.7786381282|C,-0.7786425948,0.0000640965,0.7787367664|C, 0.7787436247,-0.0000124068,0.7786473595|C,0.778644979,-0.0000275284,-0 .7787458934|H,-1.2355405092,0.8838842514,-1.2356036939|H,-1.2355320454 ,-0.8839735982,-1.2355371751|H,-1.235625267,-0.8838018176,1.235598322| H,-1.2355160713,0.88405633,1.235472437|H,1.235488534,-0.8839700815,1.2 355691157|H,1.2355698347,0.8839033249,1.2355663739|H,1.2355840206,0.88 38864568,-1.2355557717|H,1.2355443239,-0.883986592,-1.2355102338||Vers ion=x86-Win32-G03RevB.04|State=1-A|HF=-157.2118545|RMSD=5.419e-010|RMS F=1.206e-004|Dipole=-0.0000006,0.,0.|DipoleDeriv=0.0684779,-0.0000061, 0.0440226,0.0000036,0.1667072,-0.0000013,0.0440614,-0.0000063,0.068486 8,0.0684819,0.0000111,-0.0440653,0.,0.1667072,-0.0000016,-0.0440188,-0 .000014,0.0684831,0.0684734,0.0000114,0.0440117,0.0000015,0.1667071,-0 .0000031,0.0440582,0.000007,0.0684752,0.0684775,-0.0000034,-0.0440543, 0.0000014,0.1667071,-0.0000039,-0.0440153,0.000002,0.0684715,-0.034216 7,0.0600358,-0.0495371,0.0946487,-0.0833485,0.094643,-0.0495576,0.0600 595,-0.0342735,-0.0342117,-0.060036,-0.0495249,-0.0946504,-0.0833601,- 0.0946365,-0.049546,-0.0600589,-0.03426,-0.0342765,-0.0600604,0.049565 ,-0.0946393,-0.0833326,0.0946518,0.0495435,0.0600403,-0.034227,-0.0342 558,0.0600562,0.0495397,0.0946387,-0.083376,-0.0946489,0.0495174,-0.06 00331,-0.0342025,-0.0342033,0.0600295,-0.0495226,0.0946434,-0.0833594, 0.0946378,-0.0495462,0.0600552,-0.0342635,-0.0342197,-0.0600352,-0.049 535,-0.0946507,-0.0833463,-0.0946348,-0.0495562,-0.0600548,-0.0342652, -0.0342658,-0.0600564,0.0495518,-0.0946349,-0.0833431,0.0946456,0.0495 311,0.0600342,-0.0342146,-0.0342613,0.0600534,0.0495486,0.0946382,-0.0 833626,-0.0946482,0.0495287,-0.0600311,-0.0342103|Polar=40.7700298,-0. 0001376,38.0696151,0.0000024,0.000199,40.7700344|PolarDeriv=-2.804138, -0.0000323,1.9030885,1.1221287,0.0000268,1.5281464,-0.0001734,2.400313 1,0.0003688,-0.0000869,2.4015253,-0.0003265,1.5291299,-0.0000812,1.904 2647,1.1210748,-0.0003636,-2.799771,-2.800315,0.0003501,1.9042644,-1.1 211891,-0.0001514,1.5291249,0.0004375,2.4014173,-0.0010904,-0.0002604, -2.400419,0.000558,-1.5281468,-0.0001478,-1.9030882,1.122015,0.0004367 ,2.8035976,2.8042924,-0.0003692,-1.9030983,-1.1218436,-0.000097,-1.528 056,-0.0003667,-2.4002738,0.0004168,-0.0001129,-2.4013266,-0.0000822,- 1.5290325,0.0000039,-1.9042999,-1.1209948,0.0000314,2.8007586,2.800473 4,-0.0000092,-1.9042742,1.1209085,0.0000854,-1.5290434,0.0000062,-2.40 13792,0.0003218,0.0000671,2.4002221,-0.0000638,1.5280544,0.000075,1.90 31233,-1.1219339,-0.0000445,-2.8045681,-2.7392922,2.2481585,-1.3138862 ,-1.9374425,0.6907187,-0.9773153,1.4783326,-2.5094536,4.2269255,0.9371 598,-2.5099317,1.4789004,-0.9775319,0.6908904,-1.3144124,-1.9373279,2. 2486047,-2.7408541,-2.7391402,-2.2482943,-1.3139774,-1.9372404,-0.6907 099,-0.977163,-1.478368,-2.5095489,-4.2275452,-0.9370655,-2.5099254,-1 .4788043,-0.9774244,-0.6908392,-1.3144281,-1.9371408,-2.2485092,-2.740 3836,-2.7409599,-2.2485032,-1.3143429,1.9375212,0.6909373,-0.9776843,- 1.4789043,-2.5098491,-4.2264095,0.9372258,2.5094926,-1.4784833,0.97743 91,0.690781,1.3138754,-1.9375958,-2.2482179,2.7397793,-2.7401097,2.248 5915,-1.3144877,1.9369678,-0.6908009,-0.9772852,1.4787557,-2.5099586,4 .2280635,-0.9369989,2.5095559,1.4782562,0.9770194,-0.6906375,1.3139977 ,-1.9370627,2.2482512,2.7388083,2.7388247,-2.2481217,1.3139241,1.93719 12,-0.6906523,0.9771307,-1.4782768,2.5094458,-4.2275858,-0.9370555,2.5 099361,-1.4788868,0.9773604,-0.6908294,1.3144696,1.9370854,-2.2486029, 2.7404025,2.7394473,2.2482745,1.3139493,1.9373697,0.6907137,0.9772576, 1.4784478,2.5095162,4.2270066,0.9371595,2.5098225,1.4788018,0.977527,0 .6908554,1.3143848,1.9373009,2.2484443,2.7404671,2.7405897,2.2484982,1 .3143939,-1.9372678,-0.6908738,0.9775109,1.4788979,2.5098728,4.2270589 ,-0.9371236,-2.509469,1.4784312,-0.9772699,-0.6907231,-1.3139206,1.937 3665,2.2481873,-2.7392551,2.7403274,-2.2485431,1.3144465,-1.9371037,0. 6908034,0.9773768,-1.4787884,2.5098981,-4.227531,0.9370914,-2.5094827, -1.4783007,-0.9771248,0.6906526,-1.3139662,1.9372134,-2.2482173,-2.738 9815|HyperPolar=-0.0010855,0.0006247,-0.0000684,-0.0000636,-0.0000284, 0.0025054,-0.0000041,-0.000802,-0.0005333,0.0000025|PG=C01 [X(C4H8)]|N Imag=1||0.46203706,0.00000077,0.60658996,0.10381755,-0.00000522,0.4621 2986,-0.04013326,-0.00000228,-0.00795063,0.46211313,-0.00000282,-0.084 54114,-0.00000534,0.00000831,0.60659021,0.00794475,-0.00000343,-0.1726 8378,-0.10381754,-0.00001118,0.46205400,-0.04181150,0.00000075,-0.0314 5928,-0.17266967,0.00000393,-0.00794523,0.46203587,-0.00000004,0.01227 076,-0.00000107,0.00000374,-0.08454124,0.00000061,0.00000878,0.6066059 5,-0.03146008,-0.00000055,-0.04180181,0.00794954,0.00000226,-0.0401335 3,0.10381976,-0.00000161,0.46210341,-0.17266939,0.00000033,0.00795110, -0.04180193,0.00000208,0.03145931,-0.04013336,-0.00000320,-0.00795004, 0.46211139,0.00000109,-0.08454123,0.00000141,0.00000259,0.01227077,-0. 00000211,-0.00000184,-0.08454145,-0.00000221,0.00000445,0.60660577,-0. 00794367,0.00000163,-0.04013353,0.03146009,-0.00000128,-0.04181142,0.0 0794418,-0.00000082,-0.17266128,-0.10381983,-0.00000449,0.46202774,-0. 09262810,0.08846751,-0.04426052,0.00090215,-0.00634617,0.00115706,-0.0 0197422,-0.00106964,-0.00072743,-0.01002214,0.02623124,-0.00996510,0.0 9773578,0.08788048,-0.22842239,0.08790739,-0.00176123,0.00200932,-0.00 177436,-0.00049167,-0.00047365,-0.00049166,-0.00177253,0.00200478,-0.0 0175966,-0.09553190,0.24238936,-0.04426312,0.08849863,-0.09266754,-0.0 0996147,0.02622522,-0.01001654,-0.00072698,-0.00106953,-0.00197402,0.0 0115670,-0.00634601,0.00090405,0.04879201,-0.09555943,0.09776612,-0.09 262504,-0.08846812,-0.04425232,0.00090215,0.00634672,0.00115704,-0.001 97414,0.00106950,-0.00072737,-0.01002325,-0.02623236,-0.00996249,0.006 99007,0.01145700,0.00636354,0.09773386,-0.08788146,-0.22843539,-0.0878 9502,0.00176076,0.00200758,0.00177279,0.00049152,-0.00047393,0.0004914 5,0.00177278,0.00200516,0.00175940,-0.01145648,-0.02204310,-0.01145541 ,0.09553290,0.24240382,-0.04425532,-0.08848710,-0.09265452,-0.00996082 ,-0.02622660,-0.01001250,-0.00072682,0.00106912,-0.00197353,0.00115686 ,0.00634577,0.00090371,0.00636458,0.01145791,0.00699099,0.04878213,0.0 9554735,0.09774896,0.00090408,0.00634575,-0.00115690,-0.09267129,-0.08 849905,0.04427112,-0.01001511,-0.02622397,0.00996285,-0.00197407,0.001 06935,0.00072716,-0.00018445,0.00020033,-0.00173720,0.00118668,-0.0000 4301,0.00086021,0.09776824,0.00176042,0.00200643,-0.00177342,-0.087907 38,-0.22840781,0.08789019,0.00177427,0.00200938,-0.00176168,0.00049181 ,-0.00047374,-0.00049183,-0.00020021,0.00074312,-0.00006401,-0.0000432 6,0.00151196,0.00014258,0.09555981,0.24237347,0.00996547,0.02623031,-0 .01002338,0.04426824,0.08847678,-0.09264101,-0.00115728,-0.00634652,0. 00090256,0.00072755,-0.00106942,-0.00197450,0.00173735,-0.00006457,-0. 00456097,-0.00086059,-0.00014329,0.00267686,-0.04880078,-0.09554207,0. 09774950,0.00090356,-0.00634586,-0.00115656,-0.09264835,0.08848582,0.0 4424746,-0.01001394,0.02622746,0.00995922,-0.00197343,-0.00106943,0.00 072676,0.00118665,0.00004304,0.00086009,-0.00018436,-0.00020048,-0.001 73730,0.00699099,-0.01145891,-0.00636395,0.09774459,-0.00175873,0.0020 0372,0.00177197,0.08789372,-0.22845023,-0.08787313,-0.00177279,0.00200 730,0.00176019,-0.00049133,-0.00047384,0.00049133,0.00004303,0.0015122 6,-0.00014230,0.00020043,0.00074332,0.00006362,0.01145445,-0.02204307, -0.01145430,-0.09554568,0.24241991,0.00996236,-0.02623371,-0.01002208, 0.04424442,-0.08845977,-0.09261446,-0.00115694,0.00634652,0.00090187,0 .00072713,0.00106960,-0.00197391,-0.00086047,0.00014298,0.00267656,0.0 0173763,0.00006415,-0.00456148,-0.00636419,0.01145915,0.00699006,-0.04 877334,0.09552414,0.09772235,-0.00197376,-0.00106953,-0.00072712,-0.01 002146,0.02623264,-0.00996387,-0.09261788,0.08846274,-0.04425287,0.000 90186,-0.00634646,0.00115721,-0.00000344,-0.00001600,-0.00053282,-0.00 011784,0.00008613,-0.00082771,0.00267672,-0.00014325,0.00086057,-0.004 56155,-0.00006422,-0.00173753,0.09772516,-0.00049140,-0.00047394,-0.00 049140,-0.00177184,0.00200380,-0.00175907,0.08787553,-0.22844376,0.087 90419,-0.00176080,0.00200873,-0.00177367,-0.00001592,-0.00001894,-0.00 001590,-0.00008613,0.00004407,-0.00008603,0.00014235,0.00151204,0.0000 4312,-0.00006363,0.00074334,0.00020035,-0.09552688,0.24241095,-0.00072 671,-0.00106947,-0.00197358,0.00115673,-0.00634579,0.00090385,-0.04425 575,0.08849630,-0.09265907,-0.00995976,0.02622603,-0.01001521,-0.00053 282,-0.00001599,-0.00000317,-0.00082768,0.00008608,-0.00011762,-0.0008 6012,0.00004308,0.00118660,0.00173732,-0.00020050,-0.00018436,0.048782 26,-0.09555659,0.09775640,-0.00197455,0.00106951,-0.00072747,-0.010024 03,-0.02623114,-0.00996382,-0.09263371,-0.08847555,-0.04426001,0.00090 247,0.00634651,0.00115701,-0.00011787,-0.00008618,-0.00082782,-0.00000 345,0.00001589,-0.00053288,-0.00456092,0.00006449,-0.00173741,0.002676 64,0.00014299,0.00086050,0.00698993,0.01145533,0.00636371,0.09774321,0 .00049165,-0.00047361,0.00049157,0.00177350,0.00200628,0.00175983,-0.0 8788931,-0.22842943,-0.08790024,0.00176087,0.00200807,0.00177342,0.000 08618,0.00004404,0.00008613,0.00001597,-0.00001894,0.00001602,0.000064 08,0.00074309,-0.00020025,-0.00014248,0.00151216,-0.00004317,-0.011458 06,-0.02204172,-0.01145690,0.09554103,0.24239492,-0.00072707,0.0010693 0,-0.00197390,0.00115677,0.00634541,0.00090373,-0.04426310,-0.08849204 ,-0.09265929,-0.00996214,-0.02622518,-0.01001374,-0.00082786,-0.000086 09,-0.00011766,-0.00053285,0.00001594,-0.00000319,0.00173709,0.0002002 7,-0.00018440,-0.00086017,-0.00004299,0.00118669,0.00636490,0.01145651 ,0.00699094,0.04879134,0.09555251,0.09775520,-0.01001399,-0.02622521,0 .00996149,-0.00197368,0.00106919,0.00072681,0.00090393,0.00634594,-0.0 0115704,-0.09266338,-0.08849635,0.04426384,0.00267677,0.00014244,-0.00 086017,-0.00456127,0.00006388,0.00173723,-0.00000321,0.00001604,0.0005 3295,-0.00011763,-0.00008599,0.00082767,-0.00018435,0.00020037,-0.0017 3731,0.00118666,-0.00004307,0.00086022,0.09775929,0.00177358,0.0020088 0,-0.00176130,0.00049154,-0.00047403,-0.00049157,0.00175984,0.00200549 ,-0.00177274,-0.08790421,-0.22842878,0.08788565,-0.00014327,0.00151200 ,0.00004304,0.00006442,0.00074323,0.00020036,0.00001595,-0.00001893,-0 .00001594,0.00008612,0.00004407,-0.00008618,-0.00020022,0.00074325,-0. 00006393,-0.00004322,0.00151196,0.00014253,0.09555691,0.24239471,-0.00 115729,-0.00634643,0.00090222,0.00072734,-0.00106942,-0.00197400,0.009 96392,0.02623121,-0.01002236,0.04426105,0.08847289,-0.09263081,0.00086 056,0.00004319,0.00118659,-0.00173753,-0.00020031,-0.00018436,0.000532 93,-0.00001602,-0.00000347,0.00082772,0.00008609,-0.00011783,0.0017374 8,-0.00006454,-0.00456132,-0.00086060,-0.00014321,0.00267677,-0.048791 33,-0.09553756,0.09773856,-0.01001511,0.02622636,0.00996065,-0.0019737 7,-0.00106950,0.00072690,0.00090373,-0.00634576,-0.00115653,-0.0926547 7,0.08849121,0.04425485,-0.00456121,-0.00006376,0.00173722,0.00267659, -0.00014243,-0.00086016,-0.00011767,0.00008617,0.00082786,-0.00000317, -0.00001588,0.00053275,0.00118661,0.00004302,0.00086014,-0.00018438,-0 .00020036,-0.00173713,0.00699086,-0.01145743,-0.00636424,0.09775228,-0 .00177352,0.00200802,0.00176044,-0.00049145,-0.00047352,0.00049145,-0. 00175900,0.00200457,0.00177259,0.08789976,-0.22844425,-0.08787969,-0.0 0006438,0.00074320,-0.00020042,0.00014294,0.00151219,-0.00004302,-0.00 008604,0.00004404,0.00008613,-0.00001597,-0.00001895,0.00001595,0.0000 4311,0.00151219,-0.00014231,0.00020033,0.00074317,0.00006381,0.0114558 6,-0.02204174,-0.01145589,-0.09555164,0.24241106,-0.00115685,0.0063460 5,0.00090204,0.00072732,0.00106971,-0.00197434,0.00996351,-0.02623218, -0.01002295,0.04425207,-0.08846627,-0.09262110,-0.00173736,0.00020028, -0.00018440,0.00086048,-0.00004311,0.00118670,0.00082782,-0.00008623,- 0.00011786,0.00053275,0.00001587,-0.00000341,-0.00086050,0.00014301,0. 00267654,0.00173745,0.00006429,-0.00456115,-0.00636436,0.01145764,0.00 699001,-0.04878231,0.09553094,0.09772991||0.00007244,-0.00000305,0.000 12768,0.00012270,0.00000051,-0.00007749,-0.00006961,-0.00000210,-0.000 11718,-0.00011972,0.00000486,0.00006714,-0.00015210,-0.00006734,-0.000 16660,-0.00015229,0.00006683,-0.00017000,-0.00016742,0.00006821,0.0001 5191,-0.00016843,-0.00006593,0.00015305,0.00015144,0.00006651,0.000166 77,0.00014997,-0.00006683,0.00016638,0.00016747,-0.00006754,-0.0001515 0,0.00016554,0.00006587,-0.00015014|||@ THE BEST WAY TO CONVINCE A FOOL THAT HE IS WRONG IS TO LET HIM HAVE HIS OWN WAY. JOSH BILLINGS Job cpu time: 0 days 0 hours 25 minutes 32.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Wed Dec 15 18:56:47 2010.