Entering Gaussian System, Link 0=g03 Input=a0001.gjf Output=a0001.log Initial command: l1.exe .\gxx.inp a0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2296. 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 12-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ------------------------------ 2-Methoxyethanol(CH3OCH2CH2OH) ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.90114 1.6922 1.40664 H 0.94717 1.79383 2.49427 H 1.92655 1.70676 1.00258 H 0.35474 2.55402 0.98991 C -0.59488 -1.10733 -0.42398 H -0.01452 -1.89425 0.08163 H -1.57894 -1.04888 0.06576 C 0.12261 0.22305 -0.25685 H -0.45341 1.01951 -0.7564 H 1.11085 0.17387 -0.7434 O 0.24669 0.47398 1.12865 O -0.70887 -1.3445 -1.8219 H -1.16825 -2.18819 -1.94318 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 0.901138 1.692202 1.406635 2 1 0 0.947172 1.793826 2.494271 3 1 0 1.926555 1.706758 1.002582 4 1 0 0.354736 2.554022 0.989909 5 6 0 -0.594881 -1.107330 -0.423985 6 1 0 -0.014523 -1.894250 0.081632 7 1 0 -1.578945 -1.048882 0.065762 8 6 0 0.122614 0.223049 -0.256847 9 1 0 -0.453414 1.019514 -0.756404 10 1 0 1.110849 0.173869 -0.743397 11 8 0 0.246692 0.473975 1.128649 12 8 0 -0.708868 -1.344499 -1.821898 13 1 0 -1.168246 -2.188194 -1.943179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093342 0.000000 3 H 1.102248 1.786591 0.000000 4 H 1.102247 1.786613 1.785674 0.000000 5 C 3.664236 4.394411 4.038789 4.038114 0.000000 6 H 3.931503 4.510830 4.193232 4.555046 1.100776 7 H 3.932213 4.512196 4.556282 4.192146 1.100749 8 C 2.351954 3.273513 2.653631 2.653623 1.520737 9 H 2.639330 3.623271 3.038188 2.461185 2.157309 10 H 2.640446 3.624023 2.462431 3.039932 2.157084 11 O 1.410551 2.024253 2.087483 2.087467 2.370537 12 O 4.715623 5.587564 4.922734 4.923005 1.422464 13 H 5.528208 6.326329 5.781518 5.780233 1.950632 6 7 8 9 10 6 H 0.000000 7 H 1.778289 0.000000 8 C 2.148565 2.148764 0.000000 9 H 3.063487 2.494201 1.102598 0.000000 10 H 2.494846 3.063470 1.102615 1.778259 0.000000 11 O 2.602493 2.604184 1.413492 2.083552 2.083600 12 O 2.099469 2.099449 2.365999 2.605589 2.603839 13 H 2.348902 2.345751 3.213118 3.494111 3.494724 11 12 13 11 O 0.000000 12 O 3.595229 0.000000 13 H 4.304105 0.968276 0.000000 Stoichiometry C3H8O2 Framework group C1[X(C3H8O2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.370740 -0.183883 0.000289 2 1 0 -3.164430 0.568083 -0.000710 3 1 0 -2.481779 -0.821944 -0.891619 4 1 0 -2.481546 -0.819380 0.894053 5 6 0 1.229428 0.498331 0.000365 6 1 0 1.220044 1.147747 -0.888385 7 1 0 1.221000 1.146636 0.889904 8 6 0 -0.025443 -0.360705 0.000247 9 1 0 -0.027941 -1.012341 0.889677 10 1 0 -0.026788 -1.013194 -0.888582 11 8 0 -1.141092 0.507215 -0.000846 12 8 0 2.340375 -0.390039 -0.000779 13 1 0 3.147704 0.144529 0.003256 --------------------------------------------------------------------- Rotational constants (GHZ): 22.3999634 2.1562776 2.0431769 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -4.480049495937 -0.347489043110 0.000545310887 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 -4.480049495937 -0.347489043110 0.000545310887 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 -4.480049495937 -0.347489043110 0.000545310887 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -4.480049495937 -0.347489043110 0.000545310887 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -5.979905293820 1.073521521086 -0.001341026192 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 -5.979905293820 1.073521521086 -0.001341026192 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 -4.689882978314 -1.553249707291 -1.684915345904 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 8 S 1 bf 19 - 19 -4.689882978314 -1.553249707291 -1.684915345904 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 9 S 3 bf 20 - 20 -4.689442457018 -1.548404055080 1.689515469109 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 10 S 1 bf 21 - 21 -4.689442457018 -1.548404055080 1.689515469109 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 11 S 6 bf 22 - 22 2.323281970480 0.941708403339 0.000690552868 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 C5 Shell 12 SP 3 bf 23 - 26 2.323281970480 0.941708403339 0.000690552868 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 C5 Shell 13 SP 1 bf 27 - 30 2.323281970480 0.941708403339 0.000690552868 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 14 D 1 bf 31 - 36 2.323281970480 0.941708403339 0.000690552868 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 15 S 3 bf 37 - 37 2.305549811101 2.168926954467 -1.678804858975 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 16 S 1 bf 38 - 38 2.305549811101 2.168926954467 -1.678804858975 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 17 S 3 bf 39 - 39 2.307356242825 2.166827813847 1.681673979038 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 18 S 1 bf 40 - 40 2.307356242825 2.166827813847 1.681673979038 0.1612777588D+00 0.1000000000D+01 Atom C8 Shell 19 S 6 bf 41 - 41 -0.048079553768 -0.681633442428 0.000466336811 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 C8 Shell 20 SP 3 bf 42 - 45 -0.048079553768 -0.681633442428 0.000466336811 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 C8 Shell 21 SP 1 bf 46 - 49 -0.048079553768 -0.681633442428 0.000466336811 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 22 D 1 bf 50 - 55 -0.048079553768 -0.681633442428 0.000466336811 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 23 S 3 bf 56 - 56 -0.052801207755 -1.913048080803 1.681245921416 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 24 S 1 bf 57 - 57 -0.052801207755 -1.913048080803 1.681245921416 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 25 S 3 bf 58 - 58 -0.050622722070 -1.914658640947 -1.679175901283 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 26 S 1 bf 59 - 59 -0.050622722070 -1.914658640947 -1.679175901283 0.1612777588D+00 0.1000000000D+01 Atom O11 Shell 27 S 6 bf 60 - 60 -2.156350759238 0.958497888050 -0.001598499371 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O11 Shell 28 SP 3 bf 61 - 64 -2.156350759238 0.958497888050 -0.001598499371 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O11 Shell 29 SP 1 bf 65 - 68 -2.156350759238 0.958497888050 -0.001598499371 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O11 Shell 30 D 1 bf 69 - 74 -2.156350759238 0.958497888050 -0.001598499371 0.8000000000D+00 0.1000000000D+01 Atom O12 Shell 31 S 6 bf 75 - 75 4.422667398090 -0.737066788184 -0.001472036718 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O12 Shell 32 SP 3 bf 76 - 79 4.422667398090 -0.737066788184 -0.001472036718 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O12 Shell 33 SP 1 bf 80 - 83 4.422667398090 -0.737066788184 -0.001472036718 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O12 Shell 34 D 1 bf 84 - 89 4.422667398090 -0.737066788184 -0.001472036718 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 35 S 3 bf 90 - 90 5.948297969586 0.273119888988 0.006152848103 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 36 S 1 bf 91 - 91 5.948297969586 0.273119888988 0.006152848103 0.1612777588D+00 0.1000000000D+01 There are 91 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. 91 basis functions, 172 primitive gaussians, 91 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.5217646214 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -269.545824983 A.U. after 12 cycles Convg = 0.9884D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 91 NOA= 21 NOB= 21 NVA= 70 NVB= 70 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 42 degrees of freedom in the 1st order CPHF. 39 vectors were produced by pass 0. AX will form 39 AO Fock derivatives at one time. 39 vectors were produced by pass 1. 39 vectors were produced by pass 2. 39 vectors were produced by pass 3. 39 vectors were produced by pass 4. 14 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.89D-15 Conv= 1.00D-12. Inverted reduced A of dimension 212 with in-core refinement. Isotropic polarizability for W= 0.000000 40.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14639 -19.14413 -10.22808 -10.22570 -10.22540 Alpha occ. eigenvalues -- -1.03192 -1.01440 -0.75092 -0.66629 -0.60105 Alpha occ. eigenvalues -- -0.51859 -0.48677 -0.46032 -0.45409 -0.43498 Alpha occ. eigenvalues -- -0.38150 -0.37219 -0.33437 -0.31472 -0.26774 Alpha occ. eigenvalues -- -0.25284 Alpha virt. eigenvalues -- 0.06764 0.09732 0.13397 0.14932 0.15114 Alpha virt. eigenvalues -- 0.16168 0.17750 0.18205 0.21318 0.21633 Alpha virt. eigenvalues -- 0.24583 0.28162 0.50711 0.52661 0.57024 Alpha virt. eigenvalues -- 0.57271 0.58401 0.58991 0.65014 0.73207 Alpha virt. eigenvalues -- 0.73341 0.79324 0.81516 0.82565 0.85816 Alpha virt. eigenvalues -- 0.85941 0.90070 0.90091 0.92949 0.95839 Alpha virt. eigenvalues -- 0.99183 1.01791 1.02721 1.06209 1.14742 Alpha virt. eigenvalues -- 1.27014 1.34492 1.40753 1.43213 1.44648 Alpha virt. eigenvalues -- 1.49304 1.53453 1.61320 1.73934 1.78754 Alpha virt. eigenvalues -- 1.84650 1.89909 1.95892 2.01012 2.04856 Alpha virt. eigenvalues -- 2.07615 2.11694 2.13224 2.14037 2.24630 Alpha virt. eigenvalues -- 2.29147 2.32343 2.41464 2.46456 2.52326 Alpha virt. eigenvalues -- 2.55938 2.63610 2.72443 2.90003 2.97466 Alpha virt. eigenvalues -- 3.70776 3.98209 4.20630 4.24612 4.45077 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.14639 -19.14413 -10.22808 -10.22570 -10.22540 1 1 C 1S 0.00001 0.00001 0.00001 0.99284 0.01315 2 2S 0.00025 0.00003 -0.00014 0.04923 0.00030 3 2PX 0.00033 0.00001 0.00004 0.00075 -0.00001 4 2PY 0.00026 -0.00001 0.00009 0.00022 0.00006 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00171 -0.00013 0.00095 -0.01401 0.00107 7 3PX -0.00066 -0.00010 0.00056 -0.00028 0.00075 8 3PY -0.00069 -0.00002 -0.00028 0.00067 -0.00058 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00024 0.00000 0.00004 -0.00889 -0.00001 11 4YY 0.00011 0.00000 -0.00004 -0.00903 -0.00023 12 4ZZ 0.00002 0.00002 -0.00002 -0.00912 -0.00019 13 4XY 0.00018 -0.00002 0.00001 0.00010 -0.00001 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 H 1S 0.00012 0.00000 0.00000 -0.00020 0.00003 17 2S 0.00015 -0.00002 0.00019 0.00221 0.00030 18 3 H 1S 0.00005 0.00001 -0.00007 -0.00005 -0.00009 19 2S -0.00002 0.00000 -0.00017 0.00274 -0.00032 20 4 H 1S 0.00005 0.00001 -0.00007 -0.00005 -0.00009 21 2S -0.00002 0.00000 -0.00017 0.00274 -0.00032 22 5 C 1S -0.00001 0.00001 0.99210 0.00053 -0.04308 23 2S 0.00003 0.00026 0.04934 0.00000 -0.00234 24 2PX -0.00004 0.00023 0.00044 -0.00005 0.00008 25 2PY -0.00002 -0.00027 -0.00041 0.00002 0.00014 26 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 3S 0.00103 -0.00201 -0.01716 0.00071 0.00468 28 3PX 0.00027 -0.00031 0.00154 0.00025 -0.00195 29 3PY -0.00052 0.00090 0.00084 -0.00053 -0.00107 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 4XX -0.00006 0.00016 -0.00887 0.00001 0.00005 32 4YY 0.00003 0.00013 -0.00888 0.00003 0.00014 33 4ZZ -0.00003 0.00002 -0.00886 -0.00003 0.00031 34 4XY -0.00003 -0.00015 -0.00022 -0.00002 -0.00010 35 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 6 H 1S 0.00004 0.00006 0.00001 0.00003 -0.00016 38 2S -0.00007 -0.00003 0.00277 0.00004 0.00000 39 7 H 1S 0.00004 0.00006 0.00001 0.00003 -0.00016 40 2S -0.00006 -0.00003 0.00277 0.00004 0.00000 41 8 C 1S 0.00001 0.00000 0.04284 -0.01326 0.99201 42 2S 0.00026 0.00003 0.00182 -0.00107 0.04941 43 2PX -0.00025 0.00005 -0.00017 0.00007 -0.00055 44 2PY 0.00028 0.00002 -0.00011 0.00008 0.00041 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S -0.00209 0.00110 0.00439 0.00186 -0.01666 47 3PX 0.00040 -0.00035 0.00250 -0.00166 -0.00084 48 3PY -0.00088 0.00057 0.00158 -0.00038 -0.00030 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4XX 0.00016 -0.00005 -0.00066 0.00025 -0.00877 51 4YY 0.00015 0.00003 -0.00061 0.00003 -0.00885 52 4ZZ 0.00001 -0.00003 -0.00049 0.00004 -0.00889 53 4XY -0.00016 -0.00003 -0.00007 -0.00008 -0.00018 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 9 H 1S 0.00006 0.00004 -0.00017 -0.00012 0.00004 57 2S -0.00001 -0.00005 0.00027 -0.00041 0.00284 58 10 H 1S 0.00006 0.00004 -0.00017 -0.00012 0.00004 59 2S -0.00001 -0.00005 0.00027 -0.00041 0.00284 60 11 O 1S 0.99273 0.00050 0.00001 -0.00007 -0.00010 61 2S 0.02586 0.00020 0.00002 0.00004 -0.00013 62 2PX -0.00011 0.00004 -0.00009 0.00007 -0.00007 63 2PY -0.00096 -0.00001 -0.00004 -0.00003 0.00004 64 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 3S 0.01240 -0.00102 -0.00051 0.00081 0.00193 66 3PX 0.00019 -0.00043 0.00042 -0.00018 0.00026 67 3PY -0.00019 0.00017 0.00027 0.00064 0.00026 68 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 4XX -0.00822 0.00009 0.00010 -0.00053 -0.00054 70 4YY -0.00820 0.00013 0.00003 -0.00023 -0.00042 71 4ZZ -0.00810 0.00014 -0.00004 0.00011 0.00005 72 4XY -0.00002 0.00004 0.00000 -0.00030 0.00037 73 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 12 O 1S -0.00041 0.99279 -0.00013 0.00001 -0.00001 76 2S 0.00018 0.02602 -0.00027 0.00006 -0.00010 77 2PX -0.00004 0.00019 0.00010 0.00002 0.00008 78 2PY 0.00001 0.00102 -0.00008 0.00003 0.00002 79 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 3S -0.00104 0.01135 0.00264 -0.00046 0.00000 81 3PX 0.00036 -0.00052 -0.00030 0.00002 -0.00035 82 3PY -0.00017 0.00008 0.00009 -0.00022 -0.00005 83 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XX 0.00009 -0.00798 -0.00059 0.00002 0.00009 85 4YY 0.00014 -0.00802 -0.00044 0.00001 -0.00001 86 4ZZ 0.00015 -0.00794 -0.00005 0.00003 -0.00013 87 4XY 0.00003 0.00002 0.00042 0.00002 -0.00001 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 H 1S 0.00001 0.00044 -0.00005 0.00007 0.00006 91 2S -0.00005 -0.00107 0.00018 -0.00001 0.00027 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -1.03192 -1.01440 -0.75092 -0.66629 -0.60105 1 1 C 1S -0.06549 0.02334 0.09658 -0.14911 -0.03514 2 2S 0.12266 -0.04476 -0.19111 0.30014 0.07031 3 2PX 0.08309 -0.02946 -0.02537 -0.07890 -0.05012 4 2PY 0.03943 -0.01410 -0.03473 -0.02910 -0.09438 5 2PZ -0.00007 0.00002 0.00005 0.00006 0.00013 6 3S 0.04575 -0.01613 -0.15558 0.28316 0.07668 7 3PX -0.00099 0.00222 0.00389 -0.03185 -0.01068 8 3PY -0.00282 -0.00136 0.00259 -0.01996 -0.03363 9 3PZ 0.00001 0.00000 0.00000 0.00004 0.00004 10 4XX 0.01296 -0.00456 -0.00156 -0.01016 -0.00468 11 4YY -0.00184 0.00030 -0.00132 0.00215 -0.00181 12 4ZZ -0.00722 0.00241 0.00337 0.00347 0.00587 13 4XY 0.01060 -0.00385 -0.00467 -0.00746 -0.00891 14 4XZ -0.00002 0.00001 0.00001 0.00001 0.00001 15 4YZ -0.00001 0.00000 0.00001 0.00000 0.00001 16 2 H 1S 0.02116 -0.00771 -0.06258 0.12230 0.01753 17 2S 0.00386 0.00019 -0.01499 0.03865 0.00700 18 3 H 1S 0.02172 -0.00811 -0.05185 0.11619 0.05629 19 2S 0.00149 -0.00114 -0.00707 0.03328 0.02655 20 4 H 1S 0.02172 -0.00811 -0.05185 0.11620 0.05629 21 2S 0.00149 -0.00114 -0.00707 0.03328 0.02656 22 5 C 1S -0.03492 -0.06735 -0.10921 -0.09585 0.10192 23 2S 0.06356 0.13031 0.21749 0.19367 -0.21277 24 2PX 0.00263 0.08469 -0.09606 -0.01358 -0.05650 25 2PY -0.02314 -0.05734 -0.02047 -0.00291 -0.11743 26 2PZ -0.00002 -0.00004 -0.00001 0.00001 0.00000 27 3S 0.04158 0.03068 0.18065 0.17982 -0.18641 28 3PX -0.01029 0.01366 -0.01880 -0.00129 -0.01837 29 3PY -0.00040 0.01458 -0.00080 0.00713 -0.06034 30 3PZ -0.00001 0.00002 0.00001 0.00003 -0.00007 31 4XX 0.00637 0.00814 -0.00379 -0.00913 0.01135 32 4YY 0.00043 0.00151 0.00054 0.00136 0.00369 33 4ZZ -0.00309 -0.00665 -0.00098 0.00077 -0.00677 34 4XY -0.00192 -0.01549 0.00910 0.00160 0.00743 35 4XZ 0.00000 -0.00001 0.00000 0.00000 -0.00001 36 4YZ 0.00000 0.00001 0.00000 0.00001 0.00000 37 6 H 1S 0.01185 0.02223 0.06510 0.06640 -0.10954 38 2S 0.00122 -0.00085 0.01084 0.01439 -0.04277 39 7 H 1S 0.01185 0.02225 0.06508 0.06643 -0.10953 40 2S 0.00123 -0.00083 0.01086 0.01441 -0.04274 41 8 C 1S -0.07196 0.00680 -0.13179 -0.01213 -0.11779 42 2S 0.13670 -0.01637 0.26252 0.02292 0.24378 43 2PX -0.06892 0.04783 0.05779 0.12619 -0.04249 44 2PY 0.05566 -0.01157 0.04385 -0.04323 -0.14612 45 2PZ -0.00006 0.00002 -0.00002 0.00012 0.00007 46 3S 0.04184 0.02400 0.21136 0.03555 0.22691 47 3PX 0.00184 0.01573 0.00995 0.01624 -0.02216 48 3PY -0.01078 0.01113 -0.00061 -0.00354 -0.06685 49 3PZ 0.00000 -0.00003 0.00000 0.00000 0.00008 50 4XX 0.01001 0.00111 -0.00444 -0.00135 -0.01234 51 4YY 0.00100 -0.00017 0.00197 -0.00293 -0.00481 52 4ZZ -0.00702 0.00110 -0.00268 0.00366 0.00868 53 4XY -0.01252 0.00703 0.00336 0.01645 -0.00325 54 4XZ 0.00001 -0.00001 0.00000 -0.00002 -0.00002 55 4YZ -0.00001 0.00000 0.00000 0.00001 0.00000 56 9 H 1S 0.02424 -0.00187 0.07278 0.02072 0.12985 57 2S 0.00051 0.00196 0.00902 0.00942 0.05002 58 10 H 1S 0.02424 -0.00186 0.07280 0.02070 0.12981 59 2S 0.00050 0.00196 0.00901 0.00937 0.05003 60 11 O 1S -0.18706 0.06268 0.02171 0.06684 0.05746 61 2S 0.41162 -0.13666 -0.04859 -0.15103 -0.13210 62 2PX -0.00460 0.00805 0.18630 -0.13715 0.08143 63 2PY -0.09955 0.03289 -0.00242 -0.00016 -0.10369 64 2PZ 0.00014 -0.00005 -0.00001 0.00004 0.00009 65 3S 0.40599 -0.14262 -0.06530 -0.21037 -0.18285 66 3PX -0.00028 -0.00138 0.07968 -0.07060 0.04205 67 3PY -0.05255 0.01693 0.00032 0.00070 -0.05434 68 3PZ 0.00008 -0.00002 -0.00001 0.00002 0.00005 69 4XX 0.00921 -0.00241 0.00049 0.00731 -0.00163 70 4YY 0.00415 -0.00048 0.00188 0.00308 0.01149 71 4ZZ -0.01046 0.00402 0.00097 0.00213 -0.00031 72 4XY -0.00059 -0.00030 -0.01397 0.01081 -0.00684 73 4XZ 0.00000 0.00000 0.00002 -0.00002 0.00001 74 4YZ -0.00002 0.00001 0.00000 0.00000 -0.00002 75 12 O 1S -0.05702 -0.19383 0.04668 0.03286 -0.02930 76 2S 0.12764 0.42981 -0.10490 -0.07505 0.06895 77 2PX -0.00389 0.00384 -0.11049 -0.13899 0.10667 78 2PY 0.03249 0.10957 -0.01027 0.01012 -0.06560 79 2PZ 0.00013 0.00047 -0.00023 -0.00024 0.00018 80 3S 0.11714 0.41707 -0.13420 -0.10087 0.08426 81 3PX 0.00122 -0.00156 -0.04672 -0.06693 0.06002 82 3PY 0.01717 0.05312 -0.00637 0.00256 -0.03698 83 3PZ 0.00007 0.00023 -0.00011 -0.00012 0.00009 84 4XX 0.00476 0.01446 -0.00012 -0.00113 0.00479 85 4YY 0.00341 0.00812 0.00088 0.00185 -0.00695 86 4ZZ -0.00257 -0.01057 0.00226 0.00102 0.00064 87 4XY 0.00091 0.00460 -0.01100 -0.01229 0.01179 88 4XZ 0.00002 0.00008 -0.00006 -0.00006 0.00005 89 4YZ 0.00003 0.00010 -0.00003 -0.00002 0.00000 90 13 H 1S 0.03440 0.12443 -0.07370 -0.07643 0.05013 91 2S 0.00023 0.00046 -0.01778 -0.02550 0.02079 11 12 13 14 15 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.51859 -0.48677 -0.46032 -0.45409 -0.43498 1 1 C 1S -0.02366 0.00015 -0.01426 -0.00192 0.00002 2 2S 0.04731 -0.00030 0.02529 0.00544 -0.00004 3 2PX -0.11006 0.00124 -0.20148 -0.20010 0.00067 4 2PY -0.12209 0.00124 -0.15990 0.25969 0.00120 5 2PZ 0.00047 0.16784 0.00213 -0.00046 0.33258 6 3S 0.05930 -0.00040 0.04101 0.00503 -0.00007 7 3PX -0.03776 0.00048 -0.08104 -0.08583 0.00031 8 3PY -0.04641 0.00047 -0.06045 0.12558 0.00050 9 3PZ 0.00019 0.07198 0.00092 -0.00022 0.14823 10 4XX -0.00825 0.00008 -0.01311 -0.00182 0.00005 11 4YY -0.00124 -0.00001 -0.00002 0.00930 -0.00003 12 4ZZ 0.00909 -0.00007 0.01242 -0.00884 -0.00001 13 4XY -0.01123 0.00011 -0.01488 -0.00942 0.00005 14 4XZ 0.00003 0.00621 0.00007 0.00001 0.00291 15 4YZ 0.00001 -0.00549 -0.00005 -0.00002 -0.01474 16 2 H 1S 0.02225 -0.00028 0.03760 0.18580 -0.00002 17 2S 0.01137 -0.00016 0.02431 0.13036 0.00000 18 3 H 1S 0.06249 -0.07470 0.07437 -0.07090 -0.15865 19 2S 0.03556 -0.05499 0.04938 -0.04681 -0.12457 20 4 H 1S 0.06272 0.07368 0.07609 -0.07101 0.15806 21 2S 0.03572 0.05436 0.05070 -0.04691 0.12416 22 5 C 1S -0.01427 -0.00006 0.01942 0.01411 -0.00004 23 2S 0.02704 0.00011 -0.03671 -0.02720 0.00008 24 2PX -0.10314 0.00038 -0.01154 -0.20238 -0.00036 25 2PY 0.24425 -0.00045 -0.14754 -0.05404 0.00117 26 2PZ 0.00115 0.25019 -0.00018 0.00027 -0.26983 27 3S 0.03750 0.00012 -0.05795 -0.05566 0.00012 28 3PX -0.01676 0.00021 -0.03687 -0.08887 -0.00002 29 3PY 0.09043 -0.00021 -0.05468 -0.02335 0.00052 30 3PZ 0.00044 0.09390 -0.00018 0.00011 -0.13373 31 4XX -0.00089 -0.00002 0.00703 0.00160 -0.00003 32 4YY -0.01119 0.00001 0.00121 -0.00102 0.00000 33 4ZZ 0.01327 0.00000 -0.01007 -0.00085 0.00005 34 4XY 0.01390 0.00000 -0.01079 0.01295 0.00006 35 4XZ 0.00005 -0.00316 -0.00006 0.00003 -0.00420 36 4YZ -0.00001 0.00575 0.00000 -0.00001 -0.01058 37 6 H 1S 0.08531 -0.10757 -0.06777 -0.02961 0.12550 38 2S 0.04937 -0.07885 -0.04278 -0.01149 0.08820 39 7 H 1S 0.08610 0.10752 -0.06788 -0.02946 -0.12477 40 2S 0.04993 0.07885 -0.04280 -0.01142 -0.08773 41 8 C 1S -0.00949 -0.00006 0.02291 -0.02952 -0.00012 42 2S 0.01721 0.00011 -0.04052 0.06444 0.00022 43 2PX -0.08823 0.00048 -0.05605 0.19642 0.00020 44 2PY 0.11838 -0.00115 0.26040 0.03908 -0.00097 45 2PZ 0.00075 0.29602 0.00109 -0.00011 -0.01781 46 3S 0.03906 0.00018 -0.08851 0.06838 0.00047 47 3PX -0.03628 0.00012 -0.00154 0.08594 0.00004 48 3PY 0.04959 -0.00037 0.09014 0.01887 -0.00031 49 3PZ 0.00026 0.12630 0.00060 -0.00005 0.00963 50 4XX -0.00257 -0.00001 0.00865 -0.01440 -0.00006 51 4YY 0.00748 -0.00005 0.00514 0.00344 0.00000 52 4ZZ -0.00548 0.00008 -0.01587 0.00260 0.00006 53 4XY -0.00385 0.00008 -0.01584 0.00814 0.00006 54 4XZ 0.00002 -0.00173 -0.00003 0.00000 -0.01273 55 4YZ -0.00003 -0.00665 -0.00006 0.00001 -0.00011 56 9 H 1S -0.02600 0.12717 -0.10527 0.01424 -0.00613 57 2S -0.01866 0.08736 -0.06474 0.00536 -0.00509 58 10 H 1S -0.02673 -0.12626 -0.10638 0.01444 0.00705 59 2S -0.01917 -0.08676 -0.06549 0.00551 0.00571 60 11 O 1S 0.02054 -0.00001 -0.01705 -0.01938 0.00011 61 2S -0.04572 0.00005 0.03041 0.03330 -0.00022 62 2PX 0.20405 -0.00205 0.34760 -0.03417 -0.00127 63 2PY -0.02601 0.00013 0.05465 0.26692 0.00015 64 2PZ 0.00051 0.21984 0.00167 -0.00044 0.19146 65 3S -0.08216 -0.00005 0.09331 0.09152 -0.00054 66 3PX 0.09273 -0.00100 0.17623 -0.01012 -0.00065 67 3PY -0.00790 0.00008 0.02516 0.15087 0.00012 68 3PZ 0.00028 0.12698 0.00100 -0.00026 0.11490 69 4XX 0.00214 -0.00002 0.00053 0.01412 0.00001 70 4YY 0.00273 -0.00001 -0.00796 -0.02304 0.00000 71 4ZZ 0.00083 0.00004 -0.00238 -0.00025 0.00004 72 4XY -0.00500 0.00006 -0.01002 -0.00424 0.00003 73 4XZ 0.00002 0.00149 0.00000 0.00001 -0.00730 74 4YZ -0.00003 -0.01412 -0.00010 0.00004 -0.01172 75 12 O 1S 0.02660 0.00012 -0.03655 -0.00984 0.00004 76 2S -0.05926 -0.00024 0.07737 0.01627 -0.00009 77 2PX 0.37023 -0.00050 -0.19331 0.16051 0.00147 78 2PY 0.08050 0.00005 -0.10358 -0.11157 0.00036 79 2PZ 0.00127 0.11759 -0.00073 0.00046 -0.16870 80 3S -0.10121 -0.00049 0.16209 0.05068 -0.00019 81 3PX 0.18838 -0.00028 -0.10518 0.08647 0.00085 82 3PY 0.04858 -0.00001 -0.05525 -0.06182 0.00021 83 3PZ 0.00068 0.07153 -0.00039 0.00028 -0.10628 84 4XX 0.00380 -0.00001 -0.00306 0.00771 0.00003 85 4YY 0.00978 0.00000 -0.01198 -0.01125 0.00005 86 4ZZ -0.00071 0.00005 -0.00139 -0.00104 -0.00006 87 4XY 0.02022 -0.00002 -0.01097 0.01021 0.00008 88 4XZ 0.00010 -0.00329 -0.00005 0.00005 0.00252 89 4YZ 0.00011 0.00828 -0.00006 0.00001 -0.01134 90 13 H 1S 0.18432 -0.00003 -0.10779 0.05524 0.00044 91 2S 0.10754 -0.00003 -0.07314 0.04302 0.00033 16 17 18 19 20 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.38150 -0.37219 -0.33437 -0.31472 -0.26774 1 1 C 1S 0.01054 0.00004 0.00024 0.02179 0.00004 2 2S -0.02341 -0.00010 -0.00117 -0.05489 -0.00011 3 2PX -0.22460 -0.00081 0.06800 -0.08193 -0.00026 4 2PY 0.14815 0.00057 -0.16631 -0.18220 0.00004 5 2PZ 0.00063 -0.24039 -0.00021 0.00037 0.00907 6 3S -0.04053 -0.00015 0.00407 -0.06921 -0.00013 7 3PX -0.09639 -0.00032 0.03166 -0.01651 -0.00007 8 3PY 0.06578 0.00022 -0.06211 -0.05969 0.00000 9 3PZ 0.00028 -0.10762 -0.00010 0.00012 -0.00237 10 4XX 0.00571 0.00005 -0.01492 -0.01899 0.00001 11 4YY 0.00196 0.00004 0.00477 0.01045 0.00000 12 4ZZ -0.00445 -0.00008 0.00887 0.01058 0.00000 13 4XY -0.01875 -0.00007 0.01378 0.00684 -0.00003 14 4XZ 0.00001 0.00705 0.00001 -0.00002 -0.00218 15 4YZ -0.00006 0.01489 0.00004 -0.00001 -0.00283 16 2 H 1S 0.16925 0.00079 -0.12721 -0.08430 0.00014 17 2S 0.15453 0.00075 -0.12706 -0.06938 0.00021 18 3 H 1S -0.05167 0.12798 0.06685 0.06876 -0.01208 19 2S -0.03782 0.10807 0.07135 0.10028 -0.01963 20 4 H 1S -0.05081 -0.12865 0.06634 0.06890 0.01201 21 2S -0.03709 -0.10863 0.07088 0.10044 0.01961 22 5 C 1S 0.01401 0.00008 -0.00854 0.02309 0.00001 23 2S -0.02790 -0.00018 0.03029 -0.05419 -0.00005 24 2PX 0.28878 0.00059 -0.03973 0.13230 0.00046 25 2PY 0.00064 0.00085 -0.24218 0.17480 0.00081 26 2PZ 0.00036 -0.20282 -0.00135 0.00064 -0.19918 27 3S -0.07304 -0.00021 -0.02461 -0.11017 0.00010 28 3PX 0.15106 0.00030 -0.00071 0.02570 -0.00012 29 3PY 0.03765 0.00045 -0.07151 0.10192 0.00024 30 3PZ 0.00029 -0.09906 -0.00038 0.00027 -0.01344 31 4XX 0.01115 0.00001 0.01777 -0.01292 -0.00010 32 4YY -0.00356 0.00001 -0.01043 0.00846 0.00012 33 4ZZ -0.00439 0.00002 -0.01273 0.00880 -0.00001 34 4XY -0.01347 -0.00004 0.00503 -0.00525 -0.00008 35 4XZ 0.00002 -0.01292 0.00001 -0.00002 0.01668 36 4YZ 0.00004 -0.01402 -0.00012 0.00006 -0.03206 37 6 H 1S -0.01776 0.10758 -0.09237 0.05520 0.15795 38 2S -0.01600 0.09876 -0.09445 0.08840 0.20999 39 7 H 1S -0.01726 -0.10725 -0.09391 0.05595 -0.15726 40 2S -0.01559 -0.09850 -0.09614 0.08905 -0.20910 41 8 C 1S -0.01421 -0.00006 -0.00928 0.02740 0.00016 42 2S 0.02129 0.00010 0.01568 -0.06809 -0.00031 43 2PX -0.19884 -0.00110 0.24143 -0.03824 -0.00086 44 2PY -0.10689 -0.00032 0.04658 -0.25647 -0.00060 45 2PZ -0.00081 0.32586 0.00073 0.00010 0.05825 46 3S 0.11075 0.00029 0.08617 -0.09608 -0.00097 47 3PX -0.07679 -0.00042 0.09758 0.00703 -0.00029 48 3PY -0.02156 -0.00012 0.06615 -0.11019 -0.00068 49 3PZ -0.00049 0.15998 0.00014 0.00004 -0.04015 50 4XX -0.00583 -0.00004 -0.00140 -0.02199 -0.00001 51 4YY 0.00310 0.00001 0.00010 0.01421 0.00001 52 4ZZ 0.00334 0.00003 -0.00093 0.01427 0.00003 53 4XY -0.01390 -0.00002 0.00880 -0.00341 -0.00003 54 4XZ 0.00002 -0.00642 -0.00004 0.00001 -0.00124 55 4YZ 0.00003 -0.02078 -0.00006 0.00000 -0.01332 56 9 H 1S 0.05086 0.16980 -0.00875 0.09110 0.05372 57 2S 0.02819 0.13854 -0.01690 0.12461 0.11390 58 10 H 1S 0.05159 -0.16929 -0.00953 0.09109 -0.05349 59 2S 0.02866 -0.13814 -0.01796 0.12468 -0.11343 60 11 O 1S -0.00534 0.00005 -0.02601 -0.05489 -0.00004 61 2S 0.01564 -0.00011 0.05694 0.09858 0.00002 62 2PX 0.17492 0.00043 -0.06396 0.04737 0.00028 63 2PY 0.01732 -0.00008 0.23249 0.42789 -0.00004 64 2PZ -0.00025 0.08254 0.00009 -0.00082 -0.07026 65 3S 0.00532 -0.00024 0.09505 0.29400 0.00051 66 3PX 0.08687 0.00025 -0.05033 0.03823 0.00031 67 3PY 0.01596 -0.00003 0.16199 0.29282 -0.00007 68 3PZ -0.00015 0.05442 0.00007 -0.00056 -0.04986 69 4XX -0.00034 0.00000 0.00345 -0.01045 -0.00005 70 4YY 0.00090 0.00001 -0.01380 -0.02536 -0.00001 71 4ZZ 0.00164 0.00001 0.00291 -0.00135 -0.00003 72 4XY -0.01331 -0.00004 0.00644 -0.00292 -0.00002 73 4XZ -0.00001 0.00883 0.00001 0.00000 0.00040 74 4YZ 0.00001 -0.00574 0.00000 0.00005 -0.00019 75 12 O 1S 0.03594 -0.00011 0.05423 -0.02142 -0.00001 76 2S -0.06882 0.00024 -0.10896 0.03162 -0.00001 77 2PX -0.12850 0.00007 0.05467 -0.04082 -0.00132 78 2PY 0.34448 0.00046 0.37548 -0.13986 -0.00223 79 2PZ 0.00076 -0.19857 0.00141 -0.00114 0.56773 80 3S -0.16212 0.00052 -0.25617 0.14752 0.00018 81 3PX -0.08047 0.00012 0.02306 -0.03983 -0.00103 82 3PY 0.22207 0.00032 0.25969 -0.08941 -0.00169 83 3PZ 0.00048 -0.13606 0.00093 -0.00079 0.43962 84 4XX -0.00976 -0.00003 0.00675 -0.00922 -0.00005 85 4YY 0.02826 0.00006 0.02453 -0.01022 -0.00017 86 4ZZ -0.00032 -0.00008 -0.00148 -0.00329 0.00019 87 4XY -0.00492 0.00000 0.00799 -0.00471 -0.00009 88 4XZ -0.00004 0.00051 0.00004 -0.00003 0.00750 89 4YZ 0.00011 -0.01318 0.00012 -0.00007 0.02137 90 13 H 1S 0.01720 -0.00029 0.12679 -0.06168 -0.00003 91 2S -0.00266 -0.00028 0.09907 -0.04412 -0.00005 21 22 23 24 25 (A)--O (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- -0.25284 0.06764 0.09732 0.13397 0.14932 1 1 C 1S 0.00001 -0.00525 -0.07080 -0.12030 0.00121 2 2S -0.00002 -0.00495 0.09049 0.16321 -0.00158 3 2PX -0.00008 -0.09324 -0.15460 -0.03030 -0.00442 4 2PY -0.00021 -0.06875 -0.14141 0.02369 0.00129 5 2PZ -0.12699 0.00003 0.00044 -0.00036 0.19848 6 3S -0.00003 0.15446 1.18757 1.81527 -0.01689 7 3PX -0.00002 -0.22476 -0.47872 -0.00484 -0.01612 8 3PY 0.00000 -0.17024 -0.39165 0.08906 0.00294 9 3PZ 0.00249 0.00013 0.00112 -0.00094 0.50794 10 4XX 0.00001 0.00387 -0.00371 -0.01115 0.00031 11 4YY 0.00006 -0.00732 -0.00679 -0.00742 -0.00026 12 4ZZ -0.00006 -0.00427 -0.01215 -0.00336 -0.00001 13 4XY 0.00003 0.00394 0.00743 -0.00331 0.00038 14 4XZ 0.02218 0.00000 -0.00003 0.00003 -0.00843 15 4YZ 0.02398 0.00001 -0.00001 0.00001 0.00062 16 2 H 1S 0.00001 -0.00123 -0.02871 -0.01839 -0.00092 17 2S 0.00002 -0.07523 -0.51758 -0.88090 -0.00907 18 3 H 1S 0.12177 -0.00476 -0.02102 -0.01607 0.00323 19 2S 0.18549 -0.16729 -0.75728 -0.70257 0.57294 20 4 H 1S -0.12176 -0.00481 -0.02101 -0.01608 -0.00284 21 2S -0.18545 -0.16700 -0.75820 -0.70087 -0.55466 22 5 C 1S 0.00003 0.01868 -0.03277 0.10260 0.00070 23 2S -0.00009 0.00041 0.04619 -0.14953 -0.00111 24 2PX 0.00029 0.13095 0.05017 -0.04649 0.00153 25 2PY 0.00029 -0.14394 0.10021 -0.08912 -0.00193 26 2PZ -0.02234 -0.00073 0.00067 -0.00056 0.29494 27 3S -0.00017 -0.52041 0.46905 -1.54319 -0.01420 28 3PX -0.00001 0.39093 0.06175 -0.05023 0.00880 29 3PY 0.00033 -0.20670 0.42376 -0.39637 -0.00988 30 3PZ -0.04758 -0.00169 0.00163 -0.00141 0.73096 31 4XX -0.00003 -0.01128 -0.00740 0.01271 -0.00010 32 4YY 0.00003 0.01357 0.00277 -0.00006 0.00005 33 4ZZ 0.00000 0.00934 -0.00678 0.00688 0.00026 34 4XY -0.00002 0.01549 0.00897 -0.01537 0.00015 35 4XZ 0.00596 0.00003 -0.00001 0.00001 -0.01356 36 4YZ 0.00051 0.00002 -0.00004 0.00002 -0.01469 37 6 H 1S 0.01002 0.01208 0.00056 0.02336 0.06467 38 2S -0.02937 0.32384 -0.40646 0.89147 0.97838 39 7 H 1S -0.00984 0.01222 0.00032 0.02355 -0.06281 40 2S 0.02956 0.32660 -0.41022 0.89501 -0.95605 41 8 C 1S 0.00003 0.00685 -0.06474 0.01151 0.00086 42 2S -0.00007 -0.03131 0.08453 -0.02721 -0.00155 43 2PX -0.00019 0.10243 0.05996 -0.02577 0.00377 44 2PY -0.00035 -0.06583 -0.19603 0.08469 0.00040 45 2PZ -0.13777 0.00006 0.00048 -0.00052 0.29613 46 3S -0.00012 0.15501 1.04722 -0.23598 -0.01208 47 3PX -0.00001 0.36999 0.26556 0.03862 0.00756 48 3PY -0.00026 -0.05459 -0.59410 0.42466 0.00771 49 3PZ 0.00371 0.00006 0.00098 -0.00112 0.68305 50 4XX -0.00001 0.01468 -0.00816 -0.01062 0.00016 51 4YY 0.00005 -0.00976 -0.00204 0.00190 -0.00022 52 4ZZ -0.00003 -0.00696 -0.01095 0.01190 0.00008 53 4XY -0.00005 -0.01621 -0.00184 -0.00425 -0.00048 54 4XZ -0.01764 -0.00003 0.00003 -0.00003 0.01776 55 4YZ 0.02676 -0.00005 0.00001 -0.00002 0.00940 56 9 H 1S -0.12342 -0.02477 -0.01081 0.03090 -0.04824 57 2S -0.17674 -0.09240 -0.75871 0.35577 -0.89742 58 10 H 1S 0.12363 -0.02508 -0.01066 0.03075 0.04903 59 2S 0.17697 -0.09367 -0.75675 0.35305 0.91709 60 11 O 1S -0.00001 -0.04515 -0.03721 0.04167 -0.00160 61 2S 0.00000 0.07132 0.06038 -0.05191 0.00218 62 2PX 0.00013 0.05226 -0.01904 0.06595 -0.00128 63 2PY 0.00082 -0.09559 0.00082 0.04515 -0.00511 64 2PZ 0.56994 0.00017 -0.00007 0.00004 -0.08375 65 3S 0.00019 0.48468 0.45515 -0.55175 0.01973 66 3PX 0.00014 0.03619 -0.01684 0.17085 -0.00423 67 3PY 0.00060 -0.17314 -0.05409 0.12923 -0.00969 68 3PZ 0.42882 0.00030 -0.00008 0.00008 -0.20874 69 4XX -0.00002 -0.01828 -0.00172 0.01767 -0.00069 70 4YY -0.00005 -0.00731 -0.00335 0.00913 -0.00053 71 4ZZ 0.00004 -0.01571 -0.01891 0.01930 -0.00055 72 4XY -0.00001 -0.00108 0.00006 0.00393 0.00012 73 4XZ -0.00135 -0.00001 0.00000 -0.00001 0.00098 74 4YZ -0.01639 -0.00002 -0.00002 0.00001 0.00137 75 12 O 1S 0.00001 0.08759 -0.01613 -0.02620 -0.00014 76 2S -0.00006 -0.12671 0.01488 0.03551 -0.00019 77 2PX -0.00031 -0.11246 0.09984 -0.05098 0.00423 78 2PY -0.00044 -0.20392 -0.00196 0.11207 0.00139 79 2PZ 0.12612 -0.00108 0.00015 0.00031 -0.03322 80 3S 0.00011 -1.00573 0.26024 0.30448 0.00255 81 3PX -0.00034 -0.23233 0.13351 -0.06314 0.00773 82 3PY -0.00033 -0.35208 0.03228 0.18800 0.00141 83 3PZ 0.10147 -0.00177 0.00028 0.00062 -0.12407 84 4XX -0.00002 0.03456 -0.00261 -0.01774 -0.00026 85 4YY -0.00004 0.01830 -0.00405 -0.00786 -0.00019 86 4ZZ 0.00003 0.03974 -0.01334 -0.00660 -0.00018 87 4XY -0.00002 -0.00543 0.00117 0.00600 0.00033 88 4XZ 0.00199 -0.00005 -0.00001 0.00003 -0.00784 89 4YZ 0.00651 -0.00012 0.00001 0.00004 -0.00092 90 13 H 1S 0.00002 0.11960 -0.03404 -0.02230 -0.00107 91 2S 0.00006 1.12989 -0.39365 -0.16253 -0.01487 26 27 28 29 30 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.15114 0.16168 0.17750 0.18205 0.21318 1 1 C 1S 0.05982 0.05434 0.03284 0.00013 0.00151 2 2S -0.07724 -0.07732 -0.04539 -0.00019 -0.00197 3 2PX -0.22832 0.15094 -0.04614 0.00025 -0.00756 4 2PY 0.05563 -0.26492 0.23288 0.00053 -0.00160 5 2PZ -0.00467 0.00033 0.00193 -0.40878 -0.02971 6 3S -0.82864 -0.85061 -0.52883 -0.00260 -0.01712 7 3PX -0.83553 0.37220 -0.22455 0.00047 -0.03065 8 3PY 0.10709 -0.79321 0.77901 0.00242 -0.01538 9 3PZ -0.01198 0.00117 0.00563 -1.21250 -0.12840 10 4XX 0.01409 0.01188 -0.00725 -0.00006 0.00074 11 4YY -0.01177 0.00544 0.00402 -0.00001 -0.00011 12 4ZZ -0.00135 -0.00761 0.01314 0.00013 -0.00064 13 4XY 0.01959 -0.00417 0.00851 0.00002 0.00051 14 4XZ 0.00017 0.00002 -0.00005 0.00443 -0.00915 15 4YZ 0.00000 0.00000 0.00010 -0.01510 -0.01183 16 2 H 1S -0.04867 0.06820 -0.07947 -0.00035 -0.00060 17 2S -0.48679 1.52729 -0.77198 -0.00257 -0.00568 18 3 H 1S 0.00875 -0.02406 0.05653 -0.08474 -0.04716 19 2S 0.43557 -0.22036 0.79879 -1.38662 -0.16792 20 4 H 1S 0.00895 -0.02421 0.05561 0.08544 0.04359 21 2S 0.46196 -0.22049 0.78362 1.39487 0.16203 22 5 C 1S 0.01894 0.05784 0.05958 0.00043 0.00033 23 2S -0.03198 -0.06018 -0.05340 -0.00038 -0.00106 24 2PX 0.07113 -0.07068 -0.00668 0.00014 -0.01360 25 2PY -0.05038 -0.18189 -0.06866 -0.00047 0.00191 26 2PZ -0.00589 -0.00023 -0.00114 0.17791 -0.33449 27 3S -0.44446 -1.04468 -0.98868 -0.00725 0.00516 28 3PX 0.37750 -0.13668 0.10735 0.00145 -0.04710 29 3PY -0.34275 -0.43804 -0.08875 0.00014 0.00467 30 3PZ -0.01440 -0.00042 -0.00284 0.40300 -1.13565 31 4XX -0.00639 -0.00518 0.00784 0.00006 -0.00006 32 4YY 0.00100 0.00741 0.00798 0.00007 0.00015 33 4ZZ 0.01107 0.00911 -0.00040 -0.00002 -0.00026 34 4XY 0.00840 -0.00071 0.00122 0.00001 -0.00114 35 4XZ 0.00028 0.00002 0.00002 -0.00658 -0.01269 36 4YZ 0.00026 0.00000 0.00003 -0.00519 -0.00313 37 6 H 1S 0.04008 0.04445 0.01655 0.03046 -0.01558 38 2S 0.34965 0.80619 0.50004 0.52872 -1.08209 39 7 H 1S 0.04249 0.04456 0.01687 -0.03042 0.01627 40 2S 0.38769 0.80745 0.50679 -0.52285 1.08231 41 8 C 1S 0.03422 -0.01562 -0.12404 -0.00076 0.00158 42 2S -0.05914 -0.01135 0.15785 0.00091 -0.00226 43 2PX 0.17483 0.05926 -0.11176 -0.00053 -0.00635 44 2PY 0.00259 -0.15383 -0.09268 -0.00051 -0.00257 45 2PZ -0.00647 -0.00065 -0.00014 0.06775 0.36753 46 3S -0.49412 0.48596 1.92138 0.01253 -0.03037 47 3PX 0.36441 0.01292 -0.25945 -0.00065 -0.02030 48 3PY 0.28930 -0.27933 -0.18938 -0.00068 -0.01571 49 3PZ -0.01504 -0.00175 -0.00029 0.21131 1.21772 50 4XX 0.00567 0.01424 -0.01191 -0.00005 -0.00012 51 4YY -0.00987 -0.00627 -0.01307 -0.00005 0.00030 52 4ZZ 0.00339 -0.00814 -0.00168 -0.00004 -0.00012 53 4XY -0.02076 -0.00003 0.00683 0.00001 0.00060 54 4XZ -0.00034 -0.00001 -0.00001 -0.00085 -0.01102 55 4YZ -0.00018 -0.00002 -0.00009 0.01864 0.00100 56 9 H 1S 0.02266 -0.03708 -0.03696 -0.07300 -0.03433 57 2S 0.42381 -0.46757 -0.98863 -0.34001 -1.19053 58 10 H 1S 0.02081 -0.03725 -0.03771 0.07254 0.03534 59 2S 0.38401 -0.47188 -0.99048 0.32789 1.19738 60 11 O 1S -0.07875 -0.02306 0.03881 0.00031 -0.00161 61 2S 0.10834 0.01662 -0.05490 -0.00045 0.00032 62 2PX -0.07821 -0.02933 -0.09948 -0.00023 -0.00923 63 2PY -0.22946 -0.02011 0.06443 0.00064 -0.00339 64 2PZ 0.00235 0.00024 -0.00071 0.10439 -0.11265 65 3S 0.98117 0.30144 -0.50419 -0.00406 0.02995 66 3PX -0.23278 -0.12392 -0.17404 -0.00039 -0.01518 67 3PY -0.45600 0.04559 0.13967 0.00148 -0.00683 68 3PZ 0.00538 0.00036 -0.00126 0.18022 -0.18421 69 4XX -0.03059 -0.02749 0.01461 0.00009 -0.00094 70 4YY -0.02630 -0.00156 0.00755 0.00007 -0.00085 71 4ZZ -0.02768 -0.01672 0.01575 0.00013 -0.00139 72 4XY 0.00483 0.00794 -0.00835 -0.00002 0.00045 73 4XZ -0.00004 -0.00004 -0.00007 0.01586 0.01695 74 4YZ -0.00005 -0.00003 0.00005 -0.00548 0.00266 75 12 O 1S -0.01022 -0.01899 -0.01273 -0.00004 -0.00118 76 2S -0.00096 0.01567 0.04666 0.00015 0.00196 77 2PX 0.21088 0.06767 -0.06912 -0.00061 -0.00984 78 2PY 0.05706 0.07663 -0.01089 -0.00011 0.00500 79 2PZ 0.00114 0.00017 0.00014 -0.01668 0.11097 80 3S 0.16349 0.29100 0.06969 0.00019 0.01577 81 3PX 0.37907 0.09969 -0.10806 -0.00120 -0.01833 82 3PY 0.06016 0.17150 0.04056 0.00013 0.00976 83 3PZ 0.00336 0.00054 0.00045 -0.06920 0.19497 84 4XX -0.01116 -0.00348 0.00502 0.00001 -0.00007 85 4YY -0.00903 -0.01323 0.00472 0.00002 -0.00039 86 4ZZ -0.00955 -0.01083 0.00636 0.00002 -0.00034 87 4XY 0.01350 0.00616 -0.00442 -0.00002 -0.00009 88 4XZ 0.00020 0.00003 0.00001 -0.00506 0.01466 89 4YZ 0.00004 0.00002 0.00000 0.00021 0.00481 90 13 H 1S -0.05245 -0.02058 -0.01804 -0.00007 0.00306 91 2S -0.76545 -0.35322 0.06967 0.00152 0.02095 31 32 33 34 35 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.21633 0.24583 0.28162 0.50711 0.52661 1 1 C 1S -0.03792 -0.00652 0.01600 -0.00416 0.02753 2 2S 0.04852 0.03944 -0.00549 0.06716 -0.34161 3 2PX 0.20398 0.17562 0.04595 0.01418 -0.68710 4 2PY 0.02358 0.09651 -0.16525 0.43598 -0.39802 5 2PZ -0.00100 0.00007 0.00042 -0.00023 0.00087 6 3S 0.41941 -0.14017 -0.45252 0.01143 0.56196 7 3PX 0.82156 0.39664 -0.21891 -0.05049 1.07823 8 3PY 0.37194 0.34861 -0.63676 -0.87433 0.65921 9 3PZ -0.00476 0.00009 0.00163 0.00005 -0.00158 10 4XX -0.01992 -0.00386 -0.01100 0.02142 0.03635 11 4YY 0.00177 -0.00837 0.00525 0.02739 -0.00241 12 4ZZ 0.01805 0.01468 -0.00672 -0.04777 -0.01237 13 4XY -0.01283 -0.00229 0.02366 -0.03780 0.04065 14 4XZ -0.00030 -0.00001 -0.00001 0.00001 -0.00005 15 4YZ -0.00040 0.00004 0.00000 -0.00020 -0.00004 16 2 H 1S 0.01489 0.00464 -0.06057 0.17915 0.03841 17 2S 0.21044 0.11873 0.60180 0.07258 0.01366 18 3 H 1S 0.04740 0.03799 -0.00462 -0.16126 0.09085 19 2S 0.06472 0.34642 -0.23776 -0.15073 0.04858 20 4 H 1S 0.05060 0.03789 -0.00490 -0.16055 0.09105 21 2S 0.07548 0.34489 -0.23940 -0.14995 0.04877 22 5 C 1S -0.00443 0.08397 0.08928 0.00607 0.01693 23 2S 0.02458 -0.12531 -0.11412 0.06387 0.05852 24 2PX 0.36713 -0.11660 0.07121 0.00463 -0.48453 25 2PY -0.03614 0.20415 0.27997 -0.48942 -0.11487 26 2PZ -0.01282 0.00014 0.00063 -0.00022 -0.00012 27 3S -0.22572 -1.24092 -1.63381 0.09744 -0.45019 28 3PX 1.29140 -0.37850 1.05076 -0.02112 0.86135 29 3PY -0.07386 1.30771 0.95115 1.06214 0.61694 30 3PZ -0.04327 0.00105 0.00219 0.00007 0.00070 31 4XX 0.00212 0.00349 0.03012 0.03806 0.00878 32 4YY -0.00313 0.02469 -0.00069 0.00818 0.03035 33 4ZZ 0.00613 -0.02783 -0.02219 -0.04644 -0.01624 34 4XY 0.03114 -0.00169 0.00555 0.06495 0.01089 35 4XZ -0.00042 -0.00001 0.00000 0.00005 -0.00003 36 4YZ -0.00015 0.00002 0.00004 0.00002 -0.00002 37 6 H 1S -0.01042 -0.02839 -0.06507 -0.14051 -0.03655 38 2S -0.03378 -0.13559 -0.14606 -0.07502 -0.07817 39 7 H 1S -0.00915 -0.02847 -0.06509 -0.14019 -0.03696 40 2S 0.04811 -0.13560 -0.14963 -0.07461 -0.07844 41 8 C 1S -0.04423 0.01164 -0.10310 0.00060 0.01146 42 2S 0.06026 -0.04346 0.11845 0.07604 -0.00394 43 2PX 0.18247 0.33214 0.05836 0.16612 0.02902 44 2PY 0.07814 -0.06059 0.34176 0.49861 0.12440 45 2PZ 0.01356 -0.00025 -0.00061 0.00006 -0.00042 46 3S 0.86724 0.13816 1.86512 0.28943 0.50570 47 3PX 0.58799 1.42484 0.61393 -0.08356 0.42956 48 3PY 0.46633 -0.63868 1.39401 -0.95938 -0.06044 49 3PZ 0.04511 -0.00042 -0.00225 0.00000 0.00022 50 4XX 0.00249 -0.00744 -0.02821 0.04108 0.08065 51 4YY -0.00859 0.01736 -0.01007 0.02187 -0.01310 52 4ZZ 0.00367 -0.01918 0.02929 -0.04273 -0.03364 53 4XY -0.01696 -0.02131 0.00535 0.05048 0.04276 54 4XZ -0.00041 0.00003 -0.00002 -0.00003 0.00003 55 4YZ -0.00002 -0.00001 0.00004 -0.00002 0.00009 56 9 H 1S -0.01212 -0.01244 0.06547 -0.13080 -0.11038 57 2S -0.12998 -0.16809 0.25869 -0.12333 0.04925 58 10 H 1S -0.00977 -0.01245 0.06543 -0.13094 -0.11018 59 2S -0.04218 -0.17098 0.25528 -0.12318 0.04871 60 11 O 1S 0.04009 -0.02612 0.02251 0.00232 -0.01298 61 2S -0.00447 -0.02071 -0.05715 -0.04973 0.19410 62 2PX 0.24225 0.22305 -0.29754 -0.04256 -0.18060 63 2PY 0.08375 -0.16108 0.04964 0.09738 -0.14878 64 2PZ -0.00428 -0.00001 -0.00008 -0.00010 0.00027 65 3S -0.76557 0.64728 -0.21124 0.43590 -0.69973 66 3PX 0.39440 0.61097 -0.72136 0.01925 0.27891 67 3PY 0.16549 -0.32447 0.04044 0.14944 0.12199 68 3PZ -0.00723 0.00039 -0.00004 0.00023 -0.00009 69 4XX 0.02340 -0.01054 0.01481 0.06066 -0.05278 70 4YY 0.02157 -0.02684 -0.01066 -0.01879 0.05286 71 4ZZ 0.03644 -0.03229 -0.00140 -0.04089 0.07929 72 4XY -0.01155 0.00602 0.00498 0.01024 -0.08749 73 4XZ 0.00062 0.00000 -0.00004 0.00004 0.00014 74 4YZ 0.00011 0.00001 -0.00001 -0.00003 0.00007 75 12 O 1S 0.02971 -0.04735 -0.02932 -0.00487 -0.01027 76 2S -0.05091 0.00838 0.08655 -0.05167 0.05092 77 2PX 0.26732 -0.14769 -0.15635 0.12649 0.00822 78 2PY -0.12993 0.14499 -0.00906 -0.06859 0.04133 79 2PZ 0.00451 -0.00012 0.00015 0.00017 0.00014 80 3S -0.38608 0.91791 0.19371 0.41418 0.00008 81 3PX 0.49438 -0.53021 -0.31729 -0.17518 -0.14266 82 3PY -0.25777 0.29172 -0.03465 -0.01705 -0.06400 83 3PZ 0.00785 0.00011 -0.00018 0.00021 -0.00010 84 4XX 0.00072 -0.02578 -0.02211 0.01459 0.00371 85 4YY 0.00986 -0.02148 0.02070 -0.00778 -0.00013 86 4ZZ 0.00828 -0.04401 0.00728 -0.03777 0.00911 87 4XY 0.00300 0.01006 0.00042 -0.02566 0.03413 88 4XZ 0.00055 -0.00004 -0.00007 -0.00011 -0.00004 89 4YZ 0.00016 0.00003 0.00001 -0.00001 -0.00003 90 13 H 1S -0.07776 0.05227 -0.04565 -0.04433 0.04297 91 2S -0.61990 0.12084 0.06495 -0.05353 -0.19283 36 37 38 39 40 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.57024 0.57271 0.58401 0.58991 0.65014 1 1 C 1S -0.01111 -0.00002 0.01069 -0.00009 -0.02764 2 2S 0.01409 -0.00013 -0.08489 0.00097 0.09911 3 2PX 0.18828 0.00011 -0.14550 0.00129 0.39418 4 2PY -0.14925 -0.00164 -0.31545 0.00387 -0.07525 5 2PZ 0.00263 -0.74904 0.00205 0.04569 0.00049 6 3S 0.07880 0.00046 0.04513 -0.00075 0.03296 7 3PX -0.13077 0.00036 0.02769 -0.00016 -0.73797 8 3PY 0.39057 0.00370 0.54418 -0.00698 0.27521 9 3PZ -0.00617 1.72369 -0.00348 -0.03654 -0.00103 10 4XX -0.06397 -0.00015 0.02959 -0.00022 -0.03104 11 4YY 0.01272 0.00028 -0.02582 0.00029 -0.04541 12 4ZZ 0.03766 -0.00016 0.01329 -0.00021 0.04090 13 4XY 0.05287 0.00017 0.04336 -0.00061 -0.00245 14 4XZ -0.00002 -0.01960 -0.00005 0.00063 0.00007 15 4YZ -0.00032 0.10115 -0.00027 -0.01667 0.00011 16 2 H 1S -0.28270 -0.00083 -0.11278 0.00190 -0.19186 17 2S 0.11396 0.00047 -0.11129 0.00098 -0.26541 18 3 H 1S 0.14607 0.37649 0.04619 -0.03050 -0.00505 19 2S 0.00369 0.41269 0.09756 0.08004 0.01976 20 4 H 1S 0.14866 -0.37564 0.04782 0.02878 -0.00504 21 2S 0.00617 -0.41262 0.09672 -0.08234 0.01994 22 5 C 1S -0.01336 -0.00008 -0.01504 0.00015 -0.03398 23 2S 0.04428 0.00090 0.38712 -0.00449 0.23787 24 2PX 0.08093 0.00089 0.62933 -0.00619 -0.65766 25 2PY -0.19393 -0.00185 -0.49156 0.00632 -0.49960 26 2PZ -0.00101 0.08860 -0.00482 -0.40463 -0.00023 27 3S 0.00879 -0.00161 -0.81156 0.01023 -0.53798 28 3PX -0.45021 -0.00247 -1.01046 0.01031 1.38436 29 3PY 0.38185 0.00419 1.14127 -0.01529 1.02776 30 3PZ 0.00195 -0.25868 0.01057 0.84768 0.00070 31 4XX -0.00169 -0.00005 -0.01540 0.00028 -0.02998 32 4YY -0.01829 0.00001 0.02468 -0.00029 0.00459 33 4ZZ 0.01293 0.00001 -0.00695 -0.00004 0.00047 34 4XY -0.01488 0.00003 0.03691 -0.00038 -0.01958 35 4XZ -0.00002 0.00010 -0.00040 -0.04198 -0.00007 36 4YZ -0.00014 0.00206 -0.00106 -0.10291 -0.00012 37 6 H 1S 0.02809 -0.00840 -0.11208 0.38366 -0.13437 38 2S -0.02779 -0.07943 -0.12419 0.09255 -0.27439 39 7 H 1S 0.02713 0.00806 -0.12028 -0.38167 -0.13513 40 2S -0.02844 0.07851 -0.12670 -0.08868 -0.27429 41 8 C 1S -0.01048 0.00000 0.00707 -0.00012 0.04087 42 2S 0.29182 0.00055 -0.12575 0.00145 -0.34510 43 2PX -0.73435 -0.00227 0.13990 -0.00040 -0.18608 44 2PY 0.44906 0.00146 -0.13082 0.00102 -0.37785 45 2PZ -0.00080 -0.09354 -0.00411 -0.38467 -0.00071 46 3S -0.75719 -0.00123 0.15275 -0.00257 1.16393 47 3PX 1.11494 0.00413 0.10235 -0.00398 0.32691 48 3PY -1.11490 -0.00366 0.16831 -0.00094 1.03289 49 3PZ 0.00061 0.40899 0.00672 0.72868 0.00113 50 4XX -0.02750 0.00002 0.02312 -0.00032 0.03666 51 4YY 0.00861 -0.00006 -0.03397 0.00042 0.01711 52 4ZZ -0.00297 -0.00003 0.01380 -0.00016 -0.02718 53 4XY 0.04147 0.00014 -0.02553 0.00016 0.05652 54 4XZ 0.00005 -0.01068 0.00050 0.04702 0.00008 55 4YZ 0.00012 -0.00149 0.00110 0.09917 0.00010 56 9 H 1S -0.05844 -0.03953 0.07816 -0.36574 0.15844 57 2S -0.06155 -0.24085 0.08799 -0.03580 0.25317 58 10 H 1S -0.05792 0.03930 0.08577 0.36361 0.15906 59 2S -0.06311 0.24029 0.08751 0.03385 0.25362 60 11 O 1S 0.00696 0.00002 0.00223 -0.00003 -0.00061 61 2S -0.21510 -0.00071 -0.05478 0.00074 -0.02147 62 2PX -0.14586 -0.00068 -0.12952 0.00146 0.23519 63 2PY 0.13465 -0.00017 -0.27063 0.00292 0.06762 64 2PZ 0.00031 -0.23017 -0.00128 -0.15818 -0.00034 65 3S 0.98282 0.00305 -0.13547 0.00072 -0.03286 66 3PX 0.33262 0.00108 -0.00062 -0.00031 -0.20253 67 3PY -0.23006 -0.00090 0.01253 0.00017 -0.13873 68 3PZ 0.00104 -0.22645 -0.00008 -0.04241 0.00018 69 4XX 0.03382 0.00003 -0.07949 0.00083 -0.02378 70 4YY -0.03363 -0.00006 -0.02470 0.00029 0.01223 71 4ZZ -0.10800 -0.00039 0.01059 -0.00005 -0.00539 72 4XY -0.08689 -0.00027 0.01739 -0.00012 0.05649 73 4XZ 0.00016 -0.00312 0.00027 0.02213 -0.00010 74 4YZ -0.00014 0.02318 0.00023 0.01577 -0.00001 75 12 O 1S 0.01451 0.00005 -0.00133 -0.00004 -0.00257 76 2S -0.16853 -0.00084 -0.10575 0.00141 0.10410 77 2PX 0.10319 0.00061 0.13120 -0.00126 0.06405 78 2PY 0.06998 -0.00005 -0.16787 0.00203 -0.10056 79 2PZ -0.00061 0.02773 -0.00251 -0.19786 0.00047 80 3S 0.37638 0.00284 0.82826 -0.00949 -0.18722 81 3PX -0.00094 -0.00070 -0.30112 0.00382 -0.11236 82 3PY 0.01537 0.00017 0.15438 -0.00148 -0.08808 83 3PZ -0.00006 0.01927 -0.00042 -0.04893 -0.00031 84 4XX -0.00225 0.00008 0.05944 -0.00082 0.04253 85 4YY -0.04616 -0.00022 -0.01214 0.00026 0.01770 86 4ZZ -0.05499 -0.00036 -0.08052 0.00098 0.03729 87 4XY 0.01050 -0.00010 -0.10063 0.00094 0.00123 88 4XZ 0.00001 -0.00250 -0.00033 -0.02292 -0.00014 89 4YZ -0.00001 0.00173 -0.00010 -0.01446 -0.00006 90 13 H 1S 0.12093 0.00050 -0.02316 -0.00116 -0.04030 91 2S -0.12490 -0.00011 0.28858 -0.00221 -0.17937 41 42 43 44 45 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.73207 0.73341 0.79324 0.81516 0.82565 1 1 C 1S 0.00137 0.01613 0.00767 -0.05375 0.00023 2 2S 0.00439 0.05318 0.11206 -0.18718 0.00072 3 2PX -0.02779 -0.32626 -0.01290 0.17088 -0.00086 4 2PY 0.04020 0.47350 -0.05636 -0.32708 0.00093 5 2PZ 0.19486 -0.01637 0.00059 -0.00122 -0.57441 6 3S -0.04088 -0.48368 -0.40701 0.73068 -0.00309 7 3PX 0.09634 1.13730 -0.01367 -0.73013 0.00335 8 3PY -0.11748 -1.38538 0.10837 0.50536 -0.00182 9 3PZ -0.42074 0.03634 -0.00089 0.00188 0.91576 10 4XX -0.00195 -0.02362 -0.03201 0.06137 -0.00029 11 4YY 0.00538 0.06486 0.01246 -0.05965 -0.00007 12 4ZZ -0.00248 -0.02988 0.02268 -0.07169 0.00063 13 4XY -0.00127 -0.01446 -0.02333 -0.02955 0.00008 14 4XZ 0.02852 -0.00232 0.00008 -0.00009 -0.03913 15 4YZ -0.04474 0.00364 0.00007 -0.00037 -0.12474 16 2 H 1S 0.02512 0.29323 0.05664 -0.12186 0.00049 17 2S 0.08647 1.02784 0.01574 -0.82405 0.00405 18 3 H 1S -0.04179 0.11054 0.06057 -0.46551 -0.48076 19 2S -0.08227 -0.24981 0.07257 0.25554 0.92821 20 4 H 1S 0.05928 0.10154 0.05998 -0.46274 0.48485 21 2S 0.03989 -0.25926 0.07365 0.25041 -0.93112 22 5 C 1S -0.00104 -0.01241 0.03747 -0.00968 0.00006 23 2S 0.00767 0.09436 0.00113 -0.19805 0.00028 24 2PX 0.00392 0.03686 0.04742 0.03082 -0.00025 25 2PY -0.00918 -0.10705 -0.22974 0.15257 -0.00064 26 2PZ 0.62316 -0.05300 0.00049 -0.00211 -0.37168 27 3S -0.14402 -1.71515 -0.14143 0.12314 -0.00052 28 3PX 0.06030 0.73256 -0.00269 0.18686 0.00068 29 3PY 0.10222 1.21308 0.12399 0.12737 -0.00020 30 3PZ -1.90515 0.16330 -0.00028 0.00443 0.67483 31 4XX -0.01021 -0.12081 -0.10904 -0.06311 0.00000 32 4YY 0.00179 0.02067 0.04759 0.02594 -0.00009 33 4ZZ 0.00115 0.01331 0.06368 -0.02502 0.00019 34 4XY -0.00205 -0.02332 0.04292 0.05097 -0.00014 35 4XZ -0.03501 0.00289 -0.00011 -0.00001 0.02603 36 4YZ 0.02968 -0.00242 0.00001 0.00045 0.05251 37 6 H 1S -0.08579 -0.06336 0.44065 -0.07958 -0.15748 38 2S -0.71880 -0.23836 -0.23611 -0.07537 0.58361 39 7 H 1S 0.07406 -0.07689 0.43957 -0.07756 0.15882 40 2S 0.66914 -0.35740 -0.23537 -0.08256 -0.58445 41 8 C 1S -0.00173 -0.02023 0.00784 -0.04913 0.00017 42 2S -0.02225 -0.26415 0.01381 -0.24461 0.00035 43 2PX -0.04461 -0.53053 0.16725 0.04225 0.00014 44 2PY -0.03873 -0.45505 0.27425 -0.07011 -0.00012 45 2PZ -0.71697 0.06112 0.00017 -0.00238 -0.57667 46 3S 0.12294 1.46322 0.27410 0.84777 -0.00117 47 3PX 0.15323 1.82275 -0.26642 -0.18376 0.00038 48 3PY 0.13437 1.59312 0.06032 0.00327 0.00208 49 3PZ 2.04632 -0.17492 -0.00026 0.00366 0.94181 50 4XX 0.00458 0.05471 -0.01366 0.05335 -0.00024 51 4YY -0.00651 -0.07703 -0.02947 -0.05592 0.00004 52 4ZZ 0.00083 0.01017 0.04976 -0.06143 0.00038 53 4XY -0.00091 -0.01008 -0.02277 -0.01106 0.00007 54 4XZ -0.02344 0.00193 0.00001 0.00004 0.00220 55 4YZ 0.04052 -0.00325 0.00030 -0.00031 -0.10680 56 9 H 1S -0.08408 -0.05573 0.23652 -0.34667 0.38411 57 2S -0.70750 0.36251 -0.10980 0.03602 -0.88724 58 10 H 1S 0.07347 -0.06819 0.23807 -0.34916 -0.38109 59 2S 0.75702 0.23611 -0.11159 0.04232 0.88711 60 11 O 1S 0.00046 0.00542 0.00458 0.00874 -0.00001 61 2S -0.00023 -0.00489 0.27577 -0.46156 0.00190 62 2PX -0.00683 -0.08009 0.12259 0.02174 -0.00007 63 2PY 0.00046 0.00595 0.15743 -0.02979 0.00030 64 2PZ -0.22650 0.01889 -0.00051 0.00049 0.19456 65 3S -0.01048 -0.12480 -0.57161 0.52495 -0.00287 66 3PX -0.03122 -0.37184 -0.28245 -0.07035 -0.00025 67 3PY 0.00206 0.02633 -0.13863 0.10206 -0.00053 68 3PZ -0.03709 0.00330 0.00042 -0.00104 -0.32952 69 4XX -0.00117 -0.01514 0.10904 -0.20380 0.00087 70 4YY 0.00102 0.01138 0.07021 -0.08908 0.00047 71 4ZZ 0.00070 0.00743 0.09543 -0.09886 0.00030 72 4XY -0.00118 -0.01351 -0.00674 0.02793 -0.00003 73 4XZ 0.00108 -0.00009 0.00004 0.00001 0.01747 74 4YZ -0.00571 0.00041 -0.00005 0.00022 0.06817 75 12 O 1S 0.00055 0.00603 0.01440 0.00693 0.00000 76 2S -0.01641 -0.18075 0.26160 -0.25113 0.00085 77 2PX 0.00838 0.10869 -0.21340 0.02316 -0.00040 78 2PY -0.00832 -0.09681 -0.42025 -0.18478 0.00011 79 2PZ 0.34646 -0.03001 -0.00202 -0.00131 0.00391 80 3S 0.04951 0.57284 -0.40873 0.42779 -0.00158 81 3PX -0.03232 -0.39285 -0.14129 -0.30495 0.00090 82 3PY 0.00364 0.04730 0.30292 0.08828 0.00001 83 3PZ -0.02319 0.00192 0.00075 -0.00002 -0.08371 84 4XX 0.00207 0.02811 0.20588 -0.02104 0.00024 85 4YY -0.00428 -0.04595 0.07915 -0.05145 0.00022 86 4ZZ -0.00810 -0.09116 0.03736 -0.10794 0.00029 87 4XY 0.00325 0.03739 0.05049 0.09661 -0.00022 88 4XZ -0.00868 0.00098 0.00057 0.00063 0.01125 89 4YZ -0.00784 0.00087 0.00042 0.00027 -0.01245 90 13 H 1S 0.03355 0.38957 0.62754 0.58244 -0.00100 91 2S -0.02853 -0.33852 -0.32837 -0.52926 0.00096 46 47 48 49 50 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.85816 0.85941 0.90070 0.90091 0.92949 1 1 C 1S -0.03322 -0.00019 -0.00522 0.03738 0.00061 2 2S -0.02760 -0.00005 0.06775 -0.48689 -0.53201 3 2PX -0.30869 -0.00118 -0.03432 0.24577 0.06971 4 2PY 0.57635 0.00146 -0.00114 0.01671 0.04941 5 2PZ 0.00058 -0.32195 0.43998 0.06179 0.00010 6 3S 0.28775 0.00120 -0.15678 1.12563 1.17478 7 3PX 0.30931 0.00100 0.03555 -0.25481 -0.11154 8 3PY -1.03050 -0.00293 -0.03362 0.22473 -0.16955 9 3PZ -0.00101 0.55215 -0.79289 -0.11192 -0.00015 10 4XX -0.08812 -0.00033 -0.00218 0.01464 0.01144 11 4YY -0.02958 -0.00031 0.00145 -0.00816 -0.01015 12 4ZZ 0.08495 0.00045 0.00205 -0.01653 -0.05942 13 4XY 0.12646 0.00042 0.00182 -0.01229 -0.01624 14 4XZ -0.00005 -0.02522 0.02380 0.00334 -0.00003 15 4YZ 0.00044 -0.07021 0.14080 0.01976 -0.00005 16 2 H 1S -0.92338 -0.00365 -0.04449 0.31695 0.11552 17 2S 1.34067 0.00487 0.09602 -0.68160 -0.40877 18 3 H 1S 0.12662 -0.27639 0.39843 0.30867 -0.01808 19 2S -0.69355 0.57648 -0.95172 -0.41301 -0.25634 20 4 H 1S 0.12439 0.27641 -0.46695 0.18713 -0.01825 21 2S -0.68870 -0.58111 1.02658 -0.13467 -0.25549 22 5 C 1S -0.00618 -0.00005 0.00679 -0.04804 0.00355 23 2S -0.01132 0.00048 -0.05985 0.43209 -0.70470 24 2PX -0.04908 0.00012 0.00875 -0.06174 -0.02533 25 2PY 0.12652 0.00049 -0.05992 0.42826 -0.27168 26 2PZ -0.00247 0.76565 0.00506 0.00127 0.00025 27 3S 0.12692 -0.00224 0.10553 -0.76735 1.44551 28 3PX 0.02555 -0.00028 0.02985 -0.21236 0.56071 29 3PY -0.33127 0.00044 0.12239 -0.87319 0.47961 30 3PZ 0.00398 -1.35635 0.06544 0.00743 -0.00025 31 4XX -0.00849 -0.00009 -0.01056 0.07542 -0.06180 32 4YY -0.00464 0.00019 0.00759 -0.05272 -0.03880 33 4ZZ 0.00310 -0.00022 0.00275 -0.02031 0.03022 34 4XY 0.02443 0.00015 -0.00251 0.01851 -0.07259 35 4XZ -0.00019 0.03683 0.05639 0.00788 0.00016 36 4YZ 0.00055 -0.16474 -0.05106 -0.00717 -0.00034 37 6 H 1S -0.03313 0.58091 0.26697 -0.42253 0.26109 38 2S 0.11285 -1.35686 -0.24800 0.84647 -0.74577 39 7 H 1S -0.02910 -0.58207 -0.14031 -0.47967 0.25926 40 2S 0.10403 1.35846 0.00630 0.88367 -0.74277 41 8 C 1S 0.01861 -0.00002 -0.00354 0.02506 0.00286 42 2S -0.09700 -0.00031 0.06849 -0.48397 -0.96228 43 2PX 0.13154 0.00022 0.00635 -0.04040 -0.04820 44 2PY 0.06116 -0.00030 -0.04361 0.30779 0.29599 45 2PZ -0.00058 0.12849 -0.51011 -0.07184 -0.00003 46 3S 0.19887 0.00131 -0.10440 0.73817 2.42615 47 3PX -0.45077 -0.00023 0.03975 -0.29118 -0.03322 48 3PY -0.05529 0.00064 0.12349 -0.87093 -0.20851 49 3PZ 0.00172 -0.29480 0.90746 0.12865 -0.00079 50 4XX 0.04364 0.00031 0.01195 -0.08432 -0.06831 51 4YY 0.03070 -0.00003 -0.00540 0.03694 -0.07057 52 4ZZ -0.03053 -0.00017 0.00158 -0.01011 0.04529 53 4XY -0.04218 -0.00012 -0.00353 0.02625 -0.05076 54 4XZ -0.00009 0.04472 0.03499 0.00490 -0.00005 55 4YZ 0.00013 -0.01547 -0.17188 -0.02411 -0.00004 56 9 H 1S -0.00669 0.09619 0.49390 0.32795 0.36326 57 2S -0.07018 0.17413 -1.06400 -0.87267 -0.89663 58 10 H 1S -0.00528 -0.09783 -0.56576 0.17947 0.36276 59 2S -0.06881 -0.17291 1.26447 -0.54512 -0.89709 60 11 O 1S 0.00837 0.00003 0.00064 -0.00454 0.00687 61 2S -0.14466 -0.00093 -0.00874 0.06404 -0.18625 62 2PX 0.22342 0.00082 0.01703 -0.12152 -0.00502 63 2PY -0.32467 -0.00068 0.02439 -0.17029 -0.27204 64 2PZ -0.00029 0.12097 0.08366 0.01194 0.00037 65 3S 0.03565 0.00082 0.01935 -0.14215 -0.15188 66 3PX -0.29569 -0.00126 -0.05020 0.35756 -0.12469 67 3PY 0.51805 0.00129 -0.03838 0.27090 0.48609 68 3PZ -0.00012 -0.09393 -0.09068 -0.01301 -0.00048 69 4XX -0.01376 -0.00022 -0.00085 0.00676 -0.09445 70 4YY -0.09847 -0.00039 -0.00088 0.00646 -0.07006 71 4ZZ -0.03527 -0.00027 0.00003 0.00045 -0.01869 72 4XY -0.01296 -0.00004 -0.00091 0.00537 0.02011 73 4XZ -0.00002 0.01852 -0.10423 -0.01463 0.00000 74 4YZ -0.00005 0.03398 0.02243 0.00311 0.00011 75 12 O 1S -0.00045 -0.00002 -0.00100 0.00709 0.00493 76 2S 0.01417 0.00058 0.01199 -0.08179 -0.28365 77 2PX -0.02048 0.00085 0.00020 0.00260 -0.04503 78 2PY -0.14341 -0.00051 0.05437 -0.38434 0.33183 79 2PZ 0.00068 -0.22952 -0.21140 -0.03058 -0.00009 80 3S -0.08673 -0.00063 -0.01380 0.09465 0.21582 81 3PX -0.01173 -0.00147 -0.00550 0.03156 0.24205 82 3PY 0.14746 0.00071 -0.06727 0.47720 -0.51529 83 3PZ -0.00109 0.34295 0.18148 0.02653 -0.00002 84 4XX 0.00054 0.00012 0.00261 -0.01776 -0.08981 85 4YY 0.00929 0.00022 -0.00226 0.01763 -0.10348 86 4ZZ 0.01077 0.00031 0.00087 -0.00488 -0.07308 87 4XY 0.02099 0.00017 -0.00462 0.03293 0.03472 88 4XZ 0.00029 -0.04849 -0.01434 -0.00177 -0.00018 89 4YZ -0.00016 0.06029 0.03186 0.00463 0.00002 90 13 H 1S 0.08502 0.00036 -0.02383 0.17008 0.01586 91 2S -0.10267 -0.00033 0.04106 -0.29068 -0.24223 51 52 53 54 55 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.95839 0.99183 1.01791 1.02721 1.06209 1 1 C 1S 0.02047 0.00683 -0.00067 0.04361 0.00122 2 2S -1.17451 0.17728 -0.01199 0.73655 -0.07799 3 2PX 0.40053 -0.06563 -0.00070 0.03805 -0.15591 4 2PY 0.18890 0.05341 0.00173 -0.07922 0.08400 5 2PZ -0.00058 -0.00027 0.01319 0.00053 -0.00007 6 3S 2.78718 -0.41349 0.02277 -1.39267 0.20016 7 3PX -0.82288 0.00912 -0.00385 0.18411 0.01122 8 3PY -0.11122 0.14700 -0.00720 0.47896 0.48451 9 3PZ 0.00078 0.00087 -0.26489 -0.00667 -0.00062 10 4XX -0.09645 0.00111 -0.00187 0.11577 0.03764 11 4YY -0.08331 -0.04537 -0.00110 0.03108 -0.17115 12 4ZZ 0.03981 0.07098 0.00022 0.02279 0.13957 13 4XY -0.00290 0.02397 -0.00090 0.06627 0.04268 14 4XZ 0.00003 -0.00015 0.04260 0.00065 -0.00019 15 4YZ 0.00014 0.00036 -0.06118 -0.00103 0.00062 16 2 H 1S 0.16984 -0.16341 -0.00191 0.05868 -0.37016 17 2S -0.93473 0.24546 -0.00293 0.20658 0.18246 18 3 H 1S 0.48748 0.08726 -0.08565 0.09065 0.09229 19 2S -1.11972 0.03315 -0.01522 0.44686 -0.01346 20 4 H 1S 0.48788 0.08697 0.08413 0.09339 0.09204 21 2S -1.12103 0.03253 -0.00053 0.44916 -0.01299 22 5 C 1S 0.01379 -0.00144 0.00091 -0.05571 -0.02468 23 2S -0.32965 0.29309 0.02096 -1.22300 -0.54441 24 2PX 0.02760 0.01494 0.00113 -0.09540 0.11772 25 2PY -0.14869 -0.03007 0.00338 -0.19886 0.02104 26 2PZ -0.00002 -0.00037 0.12771 0.00221 -0.00038 27 3S 1.07417 -0.10469 -0.06408 3.86260 0.98565 28 3PX -0.05850 0.30720 0.00881 -0.41705 -0.37070 29 3PY 0.13848 -0.12310 0.00597 -0.38171 0.18431 30 3PZ 0.00041 0.00247 -0.92972 -0.01646 0.00268 31 4XX -0.01801 0.11784 0.00011 0.01941 -0.04752 32 4YY 0.02020 0.07115 0.00264 -0.17717 -0.06997 33 4ZZ -0.01372 -0.08645 -0.00003 0.00516 0.00220 34 4XY 0.03371 -0.05226 0.00016 -0.00279 0.01149 35 4XZ -0.00007 -0.00033 0.01994 0.00072 0.00005 36 4YZ 0.00000 -0.00025 0.14983 0.00219 -0.00018 37 6 H 1S 0.14380 -0.21040 -0.24787 -0.00917 -0.05655 38 2S -0.38745 0.34114 -0.06588 -0.65434 -0.26442 39 7 H 1S 0.14372 -0.21240 0.24704 -0.00161 -0.05674 40 2S -0.38752 0.34186 0.08955 -0.64920 -0.26662 41 8 C 1S -0.01896 0.00574 -0.00027 0.01942 -0.03739 42 2S 0.44781 0.07567 -0.00811 0.46733 -0.81978 43 2PX 0.21043 0.21780 0.00132 -0.00655 0.16127 44 2PY -0.23902 -0.06227 0.00202 -0.14840 0.02009 45 2PZ 0.00059 0.00077 -0.06725 -0.00088 0.00042 46 3S -1.26958 -0.20206 0.03795 -2.27927 1.02248 47 3PX -0.57356 -0.33028 0.00980 -0.77620 -0.19121 48 3PY 0.30965 0.08611 0.01351 -0.75071 -0.55789 49 3PZ -0.00145 -0.00280 0.43807 0.00652 -0.00178 50 4XX 0.08374 -0.03604 0.00156 -0.10087 -0.14166 51 4YY -0.00753 0.02407 -0.00201 0.12990 -0.06731 52 4ZZ -0.04198 0.01170 0.00030 -0.02013 0.01834 53 4XY 0.01276 0.06760 -0.00013 0.02562 0.07238 54 4XZ 0.00010 0.00038 -0.10707 -0.00173 -0.00001 55 4YZ 0.00019 0.00017 -0.01241 -0.00061 0.00017 56 9 H 1S -0.36853 0.04573 -0.03952 -0.04415 -0.04854 57 2S 0.76560 0.03531 -0.17467 0.14814 -0.50931 58 10 H 1S -0.36756 0.04589 0.04165 -0.04378 -0.04851 59 2S 0.76289 0.03228 0.16975 0.15471 -0.51160 60 11 O 1S 0.00089 -0.00633 -0.00004 0.00195 0.00031 61 2S -0.05911 0.18402 -0.00030 0.07780 0.18948 62 2PX -0.04776 -0.03599 0.00499 -0.32779 -0.30554 63 2PY 0.00559 0.20569 0.00495 -0.26192 0.53705 64 2PZ -0.00018 0.00087 -0.37266 -0.00733 -0.00052 65 3S -0.07419 -0.28787 -0.00492 0.14736 -0.52652 66 3PX 0.11687 0.17091 -0.01192 0.78972 0.65819 67 3PY 0.00653 -0.32002 -0.00539 0.27138 -0.80554 68 3PZ 0.00023 -0.00066 0.42960 0.00919 0.00110 69 4XX -0.05246 0.06070 -0.00147 0.10624 0.06159 70 4YY -0.00445 0.02396 -0.00024 0.02072 0.00522 71 4ZZ 0.00873 0.06578 0.00156 -0.06585 0.14833 72 4XY -0.00901 0.02416 -0.00059 0.05340 0.07531 73 4XZ 0.00008 -0.00011 0.02578 0.00036 -0.00005 74 4YZ 0.00005 0.00019 -0.03557 -0.00052 0.00035 75 12 O 1S -0.00375 0.00289 0.00008 -0.00500 0.00138 76 2S -0.00670 -0.72088 0.00515 -0.32855 0.02155 77 2PX -0.05532 -0.54800 0.00441 -0.19304 0.31432 78 2PY 0.00767 0.25614 0.00872 -0.34755 -0.05121 79 2PZ 0.00033 0.00018 -0.77093 -0.01397 0.00177 80 3S -0.01078 1.31937 -0.00435 0.25370 -0.11903 81 3PX 0.00289 0.77356 -0.01156 0.63182 -0.44529 82 3PY -0.08194 -0.51297 -0.01031 0.36475 0.10232 83 3PZ -0.00053 -0.00101 1.12902 0.02085 -0.00273 84 4XX -0.01527 -0.17470 0.00269 -0.19212 -0.01454 85 4YY -0.00509 -0.18591 0.00161 -0.08900 0.01959 86 4ZZ -0.01036 -0.27156 0.00002 0.00561 0.03734 87 4XY 0.01001 0.03500 -0.00100 0.04105 0.02873 88 4XZ 0.00010 0.00043 0.10250 0.00167 -0.00032 89 4YZ 0.00008 0.00055 -0.03608 -0.00060 -0.00004 90 13 H 1S 0.07108 0.50452 0.00069 -0.04603 -0.08009 91 2S -0.05177 -1.07534 0.00827 -0.54783 0.30459 56 57 58 59 60 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.14742 1.27014 1.34492 1.40753 1.43213 1 1 C 1S 0.00013 -0.07896 -0.00108 0.00076 -0.07608 2 2S 0.00159 -1.11631 -0.05130 0.00992 -1.04323 3 2PX 0.00024 -0.18056 0.03528 0.00063 -0.03179 4 2PY 0.00008 0.00303 -0.17794 -0.00185 0.13362 5 2PZ 0.01573 0.00009 0.00037 -0.03572 -0.00052 6 3S -0.00281 2.66345 -0.13426 -0.03206 3.46392 7 3PX 0.00007 0.53629 -0.37657 -0.00864 0.91494 8 3PY 0.00202 -0.30390 0.17891 0.00158 -0.11728 9 3PZ 0.66694 0.00033 0.00025 -0.19828 -0.00117 10 4XX 0.00033 -0.13339 -0.15516 -0.00059 0.00592 11 4YY 0.00004 0.07504 0.17764 0.00116 0.01481 12 4ZZ 0.00001 -0.10789 -0.06682 0.00023 -0.09811 13 4XY 0.00004 -0.01480 -0.00398 -0.00031 0.09647 14 4XZ -0.08145 0.00001 -0.00088 0.07464 0.00046 15 4YZ 0.05190 -0.00028 -0.00017 0.05265 0.00023 16 2 H 1S 0.00001 -0.14659 0.02892 0.00210 -0.18780 17 2S 0.00035 -0.17738 -0.28961 0.00063 -0.13616 18 3 H 1S 0.15317 -0.35355 0.01275 -0.07351 -0.35717 19 2S 0.22689 -0.40349 -0.00582 -0.07643 -0.48647 20 4 H 1S -0.15226 -0.35376 0.01243 0.07997 -0.35580 21 2S -0.22548 -0.40313 -0.00597 0.08592 -0.48600 22 5 C 1S -0.00008 -0.02748 -0.06528 -0.00025 0.02628 23 2S -0.00201 -0.47008 -0.73818 -0.00530 0.55656 24 2PX -0.00016 0.08275 0.09814 0.00144 -0.11195 25 2PY -0.00072 -0.10602 0.02603 0.00013 -0.06811 26 2PZ 0.15946 0.00025 -0.00011 0.05323 0.00021 27 3S 0.00608 0.79369 1.96633 0.01429 -1.40673 28 3PX -0.00005 -0.29011 -1.32570 0.00404 0.05734 29 3PY 0.00081 0.34074 0.21076 0.00014 -0.05290 30 3PZ -1.25034 -0.00383 0.00301 -0.19256 0.00051 31 4XX 0.00009 0.00901 -0.15579 -0.00106 0.19488 32 4YY -0.00062 -0.05516 0.08359 0.00063 -0.25334 33 4ZZ 0.00033 -0.01515 -0.08022 0.00014 0.09380 34 4XY 0.00011 -0.11034 0.08547 -0.00024 0.01171 35 4XZ -0.14217 0.00010 -0.00081 -0.50405 -0.00426 36 4YZ 0.04740 0.00011 0.00037 -0.02688 -0.00051 37 6 H 1S -0.14416 -0.14577 -0.26277 -0.03991 0.20380 38 2S -0.43806 -0.23157 -0.27473 -0.10296 0.23557 39 7 H 1S 0.14456 -0.14434 -0.26316 0.03632 0.20378 40 2S 0.43483 -0.22860 -0.27736 0.09777 0.23559 41 8 C 1S -0.00003 0.00799 0.05134 -0.00095 0.07298 42 2S -0.00030 -0.03226 0.49299 -0.01326 1.01868 43 2PX 0.00008 -0.29083 0.14106 -0.00030 -0.00504 44 2PY -0.00037 -0.07195 0.01926 0.00161 -0.21215 45 2PZ -0.18197 0.00006 0.00020 0.07410 0.00069 46 3S -0.00076 -0.43385 -1.36432 0.03766 -2.69799 47 3PX -0.00154 1.31952 -1.54582 -0.00715 0.70428 48 3PY -0.00073 -0.11110 0.16237 -0.00251 0.38918 49 3PZ 1.50389 0.00158 -0.00315 -0.32223 -0.00262 50 4XX -0.00032 -0.06541 0.14239 -0.00027 -0.13723 51 4YY 0.00040 0.03160 -0.08567 -0.00110 0.25315 52 4ZZ -0.00024 0.00788 0.06254 0.00007 -0.01959 53 4XY 0.00002 -0.06350 -0.09259 -0.00054 0.08670 54 4XZ -0.00748 -0.00019 0.00040 0.52461 0.00476 55 4YZ 0.12662 -0.00055 0.00048 0.01449 0.00022 56 9 H 1S -0.23459 -0.00789 0.18617 0.04576 0.30973 57 2S -0.41921 0.00904 0.18634 0.14269 0.48493 58 10 H 1S 0.23380 -0.00829 0.18577 -0.05441 0.30923 59 2S 0.41888 0.01158 0.18349 -0.15460 0.48198 60 11 O 1S 0.00001 0.00403 0.03245 0.00002 0.01293 61 2S -0.00010 0.15742 0.67738 -0.00033 0.23156 62 2PX -0.00080 0.14246 0.38883 0.00271 -0.28444 63 2PY 0.00047 0.21393 0.02517 -0.00041 -0.04429 64 2PZ 0.76636 -0.00015 0.00035 -0.08356 -0.00036 65 3S 0.00051 -0.32084 -1.62949 0.00050 -0.76038 66 3PX 0.00190 0.04993 -1.04744 -0.01415 1.40879 67 3PY -0.00104 -0.42326 0.08737 0.00161 0.06018 68 3PZ -1.40810 0.00012 -0.00021 0.30453 0.00179 69 4XX 0.00010 0.10753 0.31961 0.00005 0.16675 70 4YY -0.00023 -0.03147 0.16571 0.00038 -0.06300 71 4ZZ 0.00007 0.08721 0.07927 -0.00045 0.06808 72 4XY 0.00031 -0.11583 -0.09877 -0.00054 0.02202 73 4XZ 0.05202 0.00016 0.00051 -0.23853 -0.00208 74 4YZ -0.10974 0.00011 0.00060 0.27652 0.00272 75 12 O 1S 0.00001 -0.00834 -0.03401 0.00029 -0.00142 76 2S 0.00032 -0.05851 -0.66589 0.00511 -0.16284 77 2PX 0.00035 -0.40968 0.38662 -0.00239 0.24779 78 2PY 0.00018 -0.31019 0.01964 0.00056 0.03917 79 2PZ -0.23872 -0.00197 0.00034 -0.01900 0.00060 80 3S -0.00157 0.33575 1.53595 -0.01360 0.34836 81 3PX 0.00025 1.07476 -0.94390 0.00734 -0.70519 82 3PY -0.00075 0.60550 0.12897 -0.00269 -0.11908 83 3PZ 0.54457 0.00488 -0.00080 0.15967 -0.00093 84 4XX -0.00022 0.00097 -0.30295 0.00293 -0.21309 85 4YY 0.00031 -0.09114 -0.19402 0.00085 0.16080 86 4ZZ 0.00024 0.05173 -0.06041 0.00062 -0.07602 87 4XY -0.00026 -0.10145 0.08414 -0.00108 0.05794 88 4XZ 0.08740 -0.00090 0.00106 0.21586 0.00309 89 4YZ -0.10243 -0.00128 0.00021 -0.24275 -0.00054 90 13 H 1S -0.00055 -0.36243 0.08783 -0.00114 0.23385 91 2S 0.00001 -0.43569 0.19917 -0.00098 0.19933 61 62 63 64 65 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.44648 1.49304 1.53453 1.61320 1.73934 1 1 C 1S 0.02670 0.00001 -0.03447 -0.00758 0.00062 2 2S 0.26412 0.00001 -0.43256 -0.06136 0.00532 3 2PX 0.11613 0.00029 0.14485 -0.06830 -0.00421 4 2PY -0.19843 -0.00057 0.06473 0.03350 -0.00097 5 2PZ 0.00048 -0.16957 -0.00013 -0.00018 -0.01540 6 3S -0.66200 0.00075 2.24717 -0.02482 -0.03880 7 3PX -0.35908 -0.00051 0.43234 0.03449 -0.00757 8 3PY 0.30991 0.00133 0.43653 -0.04445 -0.01110 9 3PZ 0.00017 0.19084 -0.00057 0.00042 0.05447 10 4XX -0.16675 -0.00011 0.12968 0.15886 -0.00176 11 4YY 0.31924 0.00034 -0.07716 -0.24096 -0.00271 12 4ZZ -0.13593 -0.00023 -0.05758 0.07086 0.00463 13 4XY 0.11401 0.00124 0.06529 -0.16655 -0.00222 14 4XZ -0.00066 0.70007 0.00002 0.00081 0.05874 15 4YZ -0.00097 -0.08081 -0.00002 0.00051 -0.00164 16 2 H 1S 0.11366 -0.00006 -0.20716 -0.10385 0.00448 17 2S -0.23491 -0.00083 -0.33852 0.03239 0.00718 18 3 H 1S 0.06421 -0.09880 -0.14863 0.01909 0.00063 19 2S 0.15041 0.16834 -0.21036 0.01342 0.02744 20 4 H 1S 0.06343 0.09880 -0.14868 0.01920 0.00240 21 2S 0.15023 -0.16822 -0.21043 0.01302 -0.02296 22 5 C 1S -0.00147 -0.00001 -0.06362 -0.02514 -0.00198 23 2S -0.03235 -0.00019 -0.71625 -0.53740 -0.02029 24 2PX 0.09063 0.00005 0.07128 0.20799 0.00032 25 2PY -0.05737 -0.00009 0.07095 -0.05692 -0.00159 26 2PZ -0.00042 -0.02746 -0.00013 -0.00018 -0.00140 27 3S 0.01832 -0.00089 3.41168 1.35023 0.09065 28 3PX 0.77718 -0.00198 0.62639 -0.31011 -0.00995 29 3PY 0.00546 0.00151 -1.01603 0.02319 -0.01244 30 3PZ 0.00236 -0.09925 0.00107 0.00169 0.46584 31 4XX 0.12685 -0.00038 -0.14630 0.28723 0.00113 32 4YY -0.19684 0.00045 0.30149 -0.39561 -0.00332 33 4ZZ 0.07106 -0.00013 -0.16760 0.07305 0.00176 34 4XY -0.08058 0.00008 -0.05915 0.05596 -0.00482 35 4XZ 0.00230 0.02149 -0.00024 0.00039 -0.02587 36 4YZ 0.00025 -0.05776 0.00054 0.00036 0.21159 37 6 H 1S -0.00652 -0.01967 -0.29283 -0.08004 0.17999 38 2S -0.07056 -0.06159 -0.16651 -0.22876 0.15382 39 7 H 1S -0.00727 0.01968 -0.29394 -0.08104 -0.19580 40 2S -0.07350 0.06073 -0.16784 -0.23037 -0.16685 41 8 C 1S -0.07394 -0.00002 0.02785 0.00741 0.00143 42 2S -1.00127 -0.00037 0.38363 -0.11640 0.01942 43 2PX 0.01315 0.00040 -0.09144 -0.19219 0.00263 44 2PY -0.08996 0.00005 -0.04337 0.02146 0.00137 45 2PZ -0.00033 0.00834 -0.00022 -0.00019 -0.02521 46 3S 3.41082 0.00224 -1.46400 0.13755 -0.08020 47 3PX -0.64820 -0.00265 -0.79967 0.09580 -0.00997 48 3PY 0.41630 0.00045 -0.02913 -0.00677 -0.02228 49 3PZ 0.00030 0.32229 0.00062 -0.00042 -0.15261 50 4XX -0.23102 0.00012 0.03577 0.11290 -0.00611 51 4YY 0.33254 -0.00022 -0.05902 -0.11194 0.00485 52 4ZZ -0.18034 0.00014 0.03597 0.00691 0.00206 53 4XY -0.04210 -0.00018 -0.01937 0.10167 -0.00073 54 4XZ -0.00187 -0.00062 -0.00019 -0.00023 0.00562 55 4YZ -0.00017 -0.10190 0.00008 0.00004 0.08995 56 9 H 1S -0.39486 -0.09806 0.11173 0.01591 0.04903 57 2S -0.33978 -0.13357 0.09592 -0.07692 0.06115 58 10 H 1S -0.39443 0.09779 0.11202 0.01597 -0.04176 59 2S -0.33939 0.13307 0.09692 -0.07731 -0.05410 60 11 O 1S 0.03696 0.00012 0.05652 0.00544 -0.00164 61 2S 0.53519 0.00176 0.73084 0.33715 -0.02175 62 2PX 0.12891 0.00016 -0.23689 0.24401 0.00365 63 2PY -0.12100 -0.00001 -0.15957 -0.00959 0.00202 64 2PZ 0.00026 0.06143 0.00027 0.00019 0.01360 65 3S -1.80933 -0.00524 -2.26693 -0.59106 0.07415 66 3PX -0.71162 -0.00074 1.00752 -0.56781 -0.00908 67 3PY 0.39221 0.00042 0.67919 0.09512 -0.01633 68 3PZ -0.00122 -0.29658 -0.00124 -0.00057 -0.03061 69 4XX 0.43655 0.00095 0.30871 -0.10764 -0.00768 70 4YY -0.16021 -0.00084 0.33485 0.49986 -0.01082 71 4ZZ 0.16425 0.00129 -0.03723 -0.17163 0.00308 72 4XY -0.03801 -0.00068 0.06989 -0.00234 -0.00162 73 4XZ 0.00129 -0.37307 -0.00009 -0.00028 0.00570 74 4YZ -0.00061 -0.41438 -0.00088 -0.00141 -0.04464 75 12 O 1S 0.03840 -0.00011 0.07147 0.02127 0.00109 76 2S 0.45317 -0.00196 0.95762 0.38195 0.01122 77 2PX -0.00330 0.00066 -0.04629 -0.08566 0.00154 78 2PY 0.13857 -0.00015 0.23801 0.03385 0.00126 79 2PZ 0.00055 0.00641 0.00057 0.00039 0.05922 80 3S -1.34578 0.00524 -3.13145 -0.95869 -0.04152 81 3PX 0.03534 -0.00211 0.58914 0.14535 0.00545 82 3PY -0.57599 0.00095 -0.94225 -0.28571 -0.01198 83 3PZ -0.00263 -0.00666 -0.00262 -0.00163 -0.17877 84 4XX 0.15813 -0.00068 0.59508 -0.15468 0.00351 85 4YY 0.29655 -0.00055 0.05019 0.59122 -0.00279 86 4ZZ -0.04571 -0.00028 0.13279 -0.15382 0.00805 87 4XY 0.00726 0.00038 0.00826 0.00656 -0.00496 88 4XZ -0.00010 -0.05446 0.00156 0.00193 0.71893 89 4YZ 0.00253 -0.00426 0.00129 0.00318 0.63479 90 13 H 1S 0.21543 0.00000 0.21382 0.15398 0.00511 91 2S 0.08481 0.00022 0.08616 0.12634 0.00236 66 67 68 69 70 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.78754 1.84650 1.89909 1.95892 2.01012 1 1 C 1S 0.02716 0.00006 0.00167 0.00501 -0.01276 2 2S 0.20854 0.00037 -0.08165 -0.13521 -0.17178 3 2PX -0.18480 -0.00031 -0.03423 -0.22567 -0.02518 4 2PY -0.05730 -0.00003 0.01993 -0.06196 -0.01545 5 2PZ 0.00022 0.01846 -0.00003 0.00009 0.00002 6 3S -1.65887 -0.00295 0.02745 -0.54480 0.41828 7 3PX -0.35129 -0.00080 0.06449 0.09034 0.28118 8 3PY -0.50828 -0.00092 -0.30079 -0.32771 -0.21520 9 3PZ 0.00037 -0.01959 0.00021 0.00112 -0.00010 10 4XX -0.07000 0.00029 0.36399 0.20210 0.05312 11 4YY -0.17149 -0.00060 -0.50705 -0.21001 -0.17289 12 4ZZ 0.24439 0.00036 0.14894 -0.04995 0.10663 13 4XY -0.10312 -0.00050 -0.19505 -0.03018 0.03366 14 4XZ -0.00030 -0.03152 0.00003 0.00066 -0.00048 15 4YZ 0.00062 0.04971 0.00104 0.00013 0.00063 16 2 H 1S 0.21434 0.00018 -0.01859 0.08395 0.08571 17 2S 0.29117 0.00047 0.09945 0.20301 0.05480 18 3 H 1S 0.05598 -0.03546 0.04288 0.08256 -0.08371 19 2S 0.07442 0.04137 -0.13938 -0.00533 -0.07068 20 4 H 1S 0.05579 0.03592 0.04284 0.08236 -0.08342 21 2S 0.07498 -0.04134 -0.13917 -0.00602 -0.07049 22 5 C 1S -0.10538 -0.00014 0.02799 0.03093 0.01495 23 2S -1.14484 -0.00092 0.60497 -0.18578 0.32266 24 2PX 0.06286 0.00015 -0.11789 0.24476 0.26093 25 2PY -0.05160 -0.00021 -0.06242 0.08779 -0.08990 26 2PZ -0.00007 0.02564 -0.00019 0.00003 -0.00004 27 3S 4.94816 0.00469 -2.40161 -0.88205 -1.03580 28 3PX -0.61209 -0.00018 0.77243 0.10639 0.00771 29 3PY -0.86561 0.00087 0.84914 -0.01117 0.86177 30 3PZ -0.00772 -1.48258 0.00307 0.00116 0.00219 31 4XX 0.10445 -0.00013 -0.13411 0.25960 -0.18528 32 4YY -0.12529 0.00005 -0.11212 0.18792 -0.24199 33 4ZZ 0.00573 0.00007 0.20527 -0.44320 0.47661 34 4XY -0.19482 -0.00114 -0.39794 0.18786 0.37185 35 4XZ -0.00006 0.50190 -0.00092 -0.00006 0.00080 36 4YZ -0.00455 -0.08278 -0.00056 0.00106 -0.00040 37 6 H 1S -0.38819 -0.36976 0.04523 0.25832 -0.16972 38 2S -0.31505 -0.38498 0.04208 -0.03977 -0.05498 39 7 H 1S -0.38114 0.36819 0.04484 0.25724 -0.17090 40 2S -0.31033 0.38397 0.04025 -0.04059 -0.05596 41 8 C 1S 0.08360 0.00003 -0.06567 0.00406 -0.01820 42 2S 1.11933 0.00123 -0.19605 -0.30135 -0.03777 43 2PX 0.10783 0.00051 0.10375 -0.19932 -0.24769 44 2PY 0.03158 0.00024 0.08563 -0.08149 0.05232 45 2PZ 0.00038 -0.01912 0.00011 -0.00002 0.00018 46 3S -4.42042 -0.00255 2.78235 0.79482 1.16541 47 3PX -0.83417 -0.00168 0.08426 0.45197 0.72808 48 3PY -0.96508 0.00014 1.05531 0.98382 0.14868 49 3PZ 0.00161 1.50501 -0.00405 -0.00079 -0.00052 50 4XX -0.30370 -0.00091 -0.28094 0.06702 -0.24061 51 4YY 0.26107 0.00023 0.32167 0.56807 0.03489 52 4ZZ 0.07113 0.00071 -0.04940 -0.61461 0.26702 53 4XY 0.03080 -0.00012 -0.36413 0.29257 0.34848 54 4XZ -0.00085 0.46236 -0.00024 0.00081 -0.00124 55 4YZ -0.00169 -0.10574 -0.00031 -0.00023 -0.00106 56 9 H 1S 0.23078 -0.39307 -0.24327 0.20028 -0.21848 57 2S 0.25956 -0.37423 0.05426 0.08180 -0.01698 58 10 H 1S 0.23156 0.39309 -0.24483 0.19997 -0.21713 59 2S 0.26096 0.37488 0.05218 0.08150 -0.01772 60 11 O 1S -0.07110 -0.00006 0.03674 -0.00406 0.00115 61 2S -0.86377 -0.00077 0.40071 -0.15361 0.41789 62 2PX 0.21372 0.00050 0.10408 0.24386 0.23671 63 2PY 0.05062 0.00025 -0.03067 0.07587 -0.16356 64 2PZ -0.00036 0.14100 -0.00034 0.00006 0.00018 65 3S 3.10437 0.00298 -1.56306 0.16421 -0.75669 66 3PX -0.48117 -0.00195 -0.95218 -0.93500 -0.38630 67 3PY -0.65745 -0.00093 0.48245 -0.19578 0.27363 68 3PZ 0.00155 -0.39162 0.00048 -0.00026 -0.00019 69 4XX -0.29866 -0.00031 0.14101 0.04924 0.01760 70 4YY -0.46487 0.00060 0.27535 0.03989 -0.00642 71 4ZZ 0.15685 -0.00084 -0.15973 -0.18199 0.18913 72 4XY -0.06556 -0.00059 -0.05834 0.09299 0.14515 73 4XZ 0.00045 -0.27808 0.00049 -0.00005 -0.00049 74 4YZ 0.00089 0.33478 -0.00113 0.00006 0.00015 75 12 O 1S 0.05836 0.00009 -0.00281 -0.00286 -0.01316 76 2S 0.58365 0.00083 -0.39036 -0.16386 0.20129 77 2PX 0.11447 0.00051 0.15301 0.06098 -0.17344 78 2PY 0.08974 0.00044 -0.04158 -0.03151 0.18081 79 2PZ -0.00071 -0.14009 0.00000 0.00003 0.00046 80 3S -2.25108 -0.00327 0.97385 0.35512 0.12638 81 3PX 0.20861 -0.00071 -0.50149 -0.06345 -0.09260 82 3PY -0.70040 -0.00190 0.05851 0.13636 -0.16508 83 3PZ 0.00098 0.38235 -0.00031 0.00011 -0.00112 84 4XX 0.29169 0.00019 0.01705 0.15934 -0.00156 85 4YY 0.12085 -0.00158 -0.27955 -0.27862 -0.37746 86 4ZZ 0.04129 0.00206 0.08975 0.05307 0.47165 87 4XY -0.01123 -0.00016 -0.07531 0.06084 0.13661 88 4XZ -0.01459 -0.21100 -0.00124 0.00138 -0.00062 89 4YZ -0.01310 0.39161 -0.00211 0.00038 -0.00268 90 13 H 1S 0.30363 0.00082 0.09160 -0.13480 0.10096 91 2S 0.17236 0.00068 -0.07567 0.02178 0.05453 71 72 73 74 75 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.04856 2.07615 2.11694 2.13224 2.14037 1 1 C 1S -0.00005 0.01079 0.00464 0.01064 -0.00003 2 2S -0.00020 -0.18886 0.19369 0.02111 -0.00052 3 2PX 0.00010 -0.24208 0.02468 -0.05806 -0.00008 4 2PY 0.00027 -0.02344 0.09461 -0.06273 -0.00037 5 2PZ 0.06426 0.00006 -0.00041 0.00020 -0.11262 6 3S 0.00123 -0.34677 -0.33077 -0.40103 0.00101 7 3PX 0.00020 0.00883 -0.55581 0.00943 0.00131 8 3PY 0.00044 0.45396 0.24264 -0.18549 -0.00178 9 3PZ 0.36556 -0.00078 -0.00161 0.00016 -0.54179 10 4XX -0.00045 0.38040 -0.35014 0.05396 0.00026 11 4YY -0.00071 0.33061 0.50081 -0.24313 0.00056 12 4ZZ 0.00126 -0.76242 -0.08525 0.17775 -0.00094 13 4XY -0.00038 0.26934 -0.62428 0.08568 0.00082 14 4XZ 0.24381 -0.00077 0.00021 -0.00074 -0.28325 15 4YZ -0.43851 -0.00189 0.00078 0.00008 0.67973 16 2 H 1S -0.00050 -0.13388 -0.50373 0.19394 0.00118 17 2S 0.00007 -0.02015 -0.02672 0.08008 0.00020 18 3 H 1S 0.31323 0.35481 0.03254 -0.01917 -0.46185 19 2S 0.01386 0.06349 0.07959 0.02014 -0.04335 20 4 H 1S -0.31385 0.35484 0.03491 -0.01975 0.46109 21 2S -0.01394 0.06352 0.07963 0.02026 0.04299 22 5 C 1S 0.00002 -0.01679 0.00477 -0.03168 0.00000 23 2S 0.00053 -0.08252 -0.03160 -0.00479 -0.00011 24 2PX 0.00068 0.00960 0.12700 0.09087 0.00024 25 2PY -0.00011 -0.00517 -0.00983 -0.11344 -0.00007 26 2PZ -0.09880 -0.00013 -0.00009 -0.00014 -0.06729 27 3S -0.00132 0.79074 0.19610 0.93841 -0.00038 28 3PX 0.00017 -0.06001 0.28184 -0.21902 0.00000 29 3PY 0.00161 0.09871 0.18473 -0.11699 0.00011 30 3PZ -0.36934 -0.00026 0.00082 0.00007 -0.39127 31 4XX -0.00032 -0.03870 0.08762 -0.32471 0.00001 32 4YY -0.00025 -0.25610 -0.26290 0.03385 0.00071 33 4ZZ 0.00067 0.28575 0.21586 0.33658 -0.00073 34 4XY 0.00081 -0.15219 -0.02243 0.33940 0.00060 35 4XZ -0.19694 -0.00026 0.00020 0.00026 -0.31609 36 4YZ -0.36258 -0.00167 -0.00137 -0.00160 -0.30273 37 6 H 1S -0.32290 -0.16903 -0.06619 -0.25762 -0.26527 38 2S -0.05414 -0.04171 -0.08456 -0.01077 -0.06187 39 7 H 1S 0.32217 -0.16757 -0.06557 -0.25652 0.26576 40 2S 0.05400 -0.04194 -0.08538 -0.01132 0.06170 41 8 C 1S -0.00003 0.01894 -0.00247 0.02271 0.00001 42 2S -0.00096 0.28176 -0.15956 -0.07457 -0.00056 43 2PX -0.00028 0.28116 0.29879 0.03430 -0.00105 44 2PY -0.00009 -0.00093 -0.09551 -0.07406 -0.00003 45 2PZ -0.08186 0.00015 0.00016 0.00031 -0.08970 46 3S 0.00260 -1.44508 -0.10256 -0.62067 0.00187 47 3PX 0.00187 0.17976 -0.02604 -0.31610 0.00125 48 3PY 0.00007 -0.42682 0.16541 0.06570 0.00067 49 3PZ -0.44649 -0.00029 -0.00035 0.00045 -0.14230 50 4XX 0.00020 -0.01788 0.05761 0.30329 0.00039 51 4YY 0.00017 -0.05942 0.17973 0.13331 0.00035 52 4ZZ -0.00031 0.05101 -0.29038 -0.47957 -0.00050 53 4XY 0.00030 0.06891 0.06845 -0.44149 -0.00024 54 4XZ 0.36455 -0.00055 -0.00076 0.00022 -0.05814 55 4YZ 0.37861 -0.00043 -0.00050 -0.00289 0.33606 56 9 H 1S 0.35152 0.08201 0.11677 0.26847 0.22060 57 2S 0.04748 0.10412 0.07508 -0.01916 0.02294 58 10 H 1S -0.35144 0.08224 0.11700 0.27114 -0.22057 59 2S -0.04806 0.10329 0.07445 -0.01961 -0.02331 60 11 O 1S 0.00000 -0.01218 -0.03627 0.02302 0.00009 61 2S 0.00073 -0.76883 -0.09632 -0.43881 0.00041 62 2PX -0.00034 0.19635 -0.32138 -0.15747 0.00047 63 2PY -0.00011 0.28908 0.01181 0.18386 -0.00020 64 2PZ -0.03368 -0.00053 -0.00019 -0.00024 -0.12350 65 3S -0.00132 1.65524 0.68560 0.52263 -0.00207 66 3PX 0.00025 0.24534 0.34836 -0.08808 -0.00104 67 3PY 0.00004 -0.79183 -0.43025 -0.18349 0.00133 68 3PZ 0.09128 0.00144 0.00106 0.00042 0.30609 69 4XX -0.00020 -0.06505 -0.23663 0.22063 0.00044 70 4YY 0.00027 0.11752 0.27244 -0.16806 -0.00123 71 4ZZ 0.00030 -0.38713 -0.15450 -0.12365 0.00120 72 4XY 0.00052 0.14780 -0.21387 -0.14660 -0.00001 73 4XZ 0.52177 -0.00025 -0.00070 0.00001 -0.24562 74 4YZ -0.11548 -0.00104 -0.00103 -0.00025 -0.32095 75 12 O 1S 0.00000 0.00984 0.01115 -0.01379 0.00001 76 2S 0.00120 0.17285 0.18393 0.38910 0.00073 77 2PX -0.00056 0.00033 0.00963 -0.21538 -0.00027 78 2PY 0.00050 0.03942 0.09129 0.15940 0.00008 79 2PZ -0.08625 0.00005 0.00024 0.00030 -0.08296 80 3S -0.00165 -0.46377 -0.49325 -0.58048 -0.00146 81 3PX 0.00032 -0.05164 -0.15280 0.28885 0.00057 82 3PY -0.00106 -0.22543 -0.36335 -0.25769 -0.00043 83 3PZ 0.21782 -0.00069 -0.00135 -0.00077 0.22943 84 4XX -0.00052 0.05362 0.14953 -0.24843 -0.00104 85 4YY -0.00129 -0.10872 -0.32289 0.18944 -0.00037 86 4ZZ 0.00232 0.13549 0.27067 0.13215 0.00164 87 4XY 0.00004 -0.06650 0.00149 0.14161 -0.00038 88 4XZ -0.21144 -0.00142 -0.00118 0.00053 -0.22840 89 4YZ 0.29012 -0.00137 -0.00256 -0.00060 0.32808 90 13 H 1S 0.00078 0.20243 0.23346 0.07109 0.00061 91 2S 0.00004 0.01774 0.03489 0.01837 -0.00006 76 77 78 79 80 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.24630 2.29147 2.32343 2.41464 2.46456 1 1 C 1S -0.00002 -0.00304 0.00002 0.00006 0.00487 2 2S -0.00058 -0.01083 0.00029 -0.00138 -0.08397 3 2PX -0.00013 0.02153 -0.00006 -0.00110 -0.07398 4 2PY 0.00018 -0.06956 0.00015 -0.00040 -0.02635 5 2PZ -0.03968 0.00019 0.04305 -0.00720 0.00024 6 3S 0.00125 0.02258 -0.00044 -0.00175 -0.16669 7 3PX 0.00047 0.21284 -0.00085 -0.00006 -0.03758 8 3PY 0.00056 -0.26803 0.00107 -0.00158 -0.08353 9 3PZ 0.13725 0.00170 0.27077 -0.09498 0.00132 10 4XX 0.00136 -0.51802 0.00109 -0.00308 -0.12635 11 4YY 0.00106 -0.04185 -0.00032 0.00043 0.05600 12 4ZZ -0.00230 0.54344 -0.00085 0.00317 0.10967 13 4XY 0.00028 0.63310 -0.00181 0.00180 0.07099 14 4XZ 0.46799 0.00132 0.23493 -0.31616 0.00312 15 4YZ 0.43443 0.00135 -0.17181 -0.28338 0.00269 16 2 H 1S -0.00078 0.58474 -0.00166 0.00212 0.08254 17 2S 0.00022 -0.05318 0.00011 0.00017 0.02173 18 3 H 1S -0.20539 -0.29536 0.12292 0.13510 -0.03782 19 2S 0.11262 0.07225 0.07069 -0.10903 0.01280 20 4 H 1S 0.20634 -0.29521 -0.12149 -0.13726 -0.03528 21 2S -0.11329 0.07106 -0.07088 0.10956 0.01013 22 5 C 1S -0.00008 0.02714 -0.00008 0.00041 0.02984 23 2S 0.00072 0.01506 -0.00030 0.00203 0.16939 24 2PX 0.00002 0.03742 0.00006 -0.00080 -0.08936 25 2PY -0.00041 0.11606 -0.00029 0.00112 0.07542 26 2PZ 0.03246 -0.00002 -0.00349 0.03069 -0.00038 27 3S 0.00114 -0.74718 0.00269 -0.01460 -1.17154 28 3PX -0.00214 0.51112 0.00001 -0.00523 -0.50087 29 3PY 0.00019 0.42322 -0.00111 0.00644 0.44003 30 3PZ 0.11419 0.00062 -0.31012 0.09613 -0.00404 31 4XX -0.00168 0.22210 -0.00111 -0.00152 -0.09931 32 4YY -0.00065 -0.39107 0.00111 -0.00477 -0.20867 33 4ZZ 0.00259 0.15370 -0.00003 0.00705 0.35626 34 4XY 0.00155 -0.24831 0.00059 0.00208 0.17145 35 4XZ 0.28405 0.00004 -0.54564 -0.21207 0.00092 36 4YZ 0.45946 -0.00122 0.08590 0.86744 -0.01388 37 6 H 1S 0.24862 0.03934 -0.01413 0.42172 -0.03830 38 2S -0.07057 -0.05848 -0.10221 -0.15822 0.08329 39 7 H 1S -0.25107 0.03994 0.01392 -0.42345 -0.02416 40 2S 0.07140 -0.05912 0.10215 0.16001 0.08002 41 8 C 1S 0.00007 -0.01285 -0.00002 -0.00001 -0.00191 42 2S 0.00152 -0.19627 0.00010 0.00269 0.16006 43 2PX 0.00030 0.19359 -0.00067 0.00333 0.17641 44 2PY -0.00025 0.01531 0.00023 -0.00071 -0.05538 45 2PZ -0.04159 0.00009 0.03897 0.02434 -0.00039 46 3S -0.00531 0.84240 -0.00027 -0.00597 -0.32370 47 3PX -0.00021 0.38709 -0.00107 0.00388 0.24509 48 3PY -0.00079 0.32430 -0.00002 0.00039 0.00056 49 3PZ -0.01813 0.00091 0.41609 -0.24674 0.00485 50 4XX -0.00051 0.33458 -0.00039 -0.00104 -0.13680 51 4YY 0.00090 -0.11928 0.00097 0.00015 0.00266 52 4ZZ -0.00090 -0.18893 -0.00050 -0.00082 0.02096 53 4XY -0.00156 0.11354 -0.00043 0.00063 0.02713 54 4XZ 0.03009 -0.00236 -0.60354 0.32878 -0.00527 55 4YZ 0.71089 0.00126 -0.03273 0.04951 -0.00171 56 9 H 1S 0.35219 0.09520 -0.10575 0.07232 -0.00290 57 2S -0.14449 -0.07968 -0.11783 0.04520 0.12555 58 10 H 1S -0.35138 0.09443 0.10510 -0.07073 0.00050 59 2S 0.14573 -0.07861 0.11798 -0.04153 0.12700 60 11 O 1S 0.00006 -0.00130 0.00002 -0.00020 -0.01686 61 2S -0.00087 -0.07531 0.00036 -0.00342 -0.17394 62 2PX -0.00025 -0.00416 -0.00023 -0.00003 0.02990 63 2PY 0.00056 0.03592 -0.00014 0.00091 0.04949 64 2PZ 0.05744 0.00053 0.13090 -0.04729 0.00064 65 3S 0.00118 0.04528 -0.00061 0.00980 0.60528 66 3PX 0.00108 0.07327 -0.00047 0.00069 -0.04429 67 3PY -0.00118 -0.05524 -0.00001 -0.00495 -0.32809 68 3PZ -0.29384 -0.00221 -0.45517 0.25348 -0.00307 69 4XX 0.00027 -0.06403 0.00036 -0.00080 -0.02968 70 4YY 0.00076 0.25026 0.00051 0.00205 0.13816 71 4ZZ -0.00103 -0.23921 -0.00050 -0.00260 -0.20542 72 4XY -0.00015 -0.00322 0.00017 -0.00117 -0.06487 73 4XZ 0.17312 -0.00012 -0.20582 -0.18028 0.00130 74 4YZ 0.35018 0.00238 0.60496 -0.36730 0.00418 75 12 O 1S -0.00021 0.01130 0.00003 -0.00074 -0.05896 76 2S -0.00037 0.00346 0.00092 -0.00803 -0.62186 77 2PX -0.00097 0.07518 -0.00024 -0.00038 -0.02421 78 2PY 0.00036 0.00471 0.00007 -0.00033 -0.03741 79 2PZ 0.00887 0.00006 -0.06367 -0.01182 -0.00043 80 3S 0.00369 -0.10222 -0.00256 0.02671 2.08745 81 3PX 0.00229 -0.35966 0.00088 0.00186 0.13219 82 3PY 0.00153 -0.22366 -0.00078 0.00934 0.79272 83 3PZ -0.02805 -0.00113 0.23578 0.11857 0.00343 84 4XX 0.00122 0.15824 -0.00162 0.00938 0.66853 85 4YY 0.00075 -0.32173 0.00029 -0.00280 -0.13420 86 4ZZ -0.00272 0.18337 0.00159 -0.01058 -0.84370 87 4XY 0.00299 -0.22320 -0.00023 0.00905 0.61717 88 4XZ -0.09456 -0.00162 -0.35567 -0.46201 0.01111 89 4YZ -0.14450 -0.00210 0.39150 0.20791 0.00364 90 13 H 1S -0.00321 0.31981 0.00102 -0.01481 -1.18789 91 2S -0.00042 -0.01333 -0.00031 -0.00023 0.04244 81 82 83 84 85 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.52326 2.55938 2.63610 2.72443 2.90003 1 1 C 1S -0.00010 -0.01254 0.04260 0.04100 -0.01075 2 2S 0.00081 0.19352 -0.21653 -0.22338 0.01461 3 2PX 0.00146 0.26779 -0.35034 -0.40018 0.12018 4 2PY 0.00066 0.10017 -0.15728 -0.25550 0.10898 5 2PZ 0.00945 -0.00018 0.00029 0.00039 -0.00018 6 3S 0.00319 0.44181 -0.96792 -1.01611 0.27568 7 3PX 0.00135 0.15862 -0.39056 -0.32451 0.05804 8 3PY 0.00101 0.22339 -0.08337 -0.31843 0.10969 9 3PZ -0.01146 -0.00016 0.00022 0.00050 -0.00004 10 4XX 0.00253 0.42468 -0.42232 -0.11208 -0.01154 11 4YY -0.00256 -0.21586 0.22543 -0.11250 0.12387 12 4ZZ -0.00007 -0.22450 0.34376 0.29549 -0.06837 13 4XY -0.00017 0.08288 -0.03458 -0.54183 0.26986 14 4XZ -0.33047 0.00115 0.00013 0.00069 -0.00038 15 4YZ -0.55557 0.00199 -0.00013 0.00057 -0.00040 16 2 H 1S -0.00050 -0.05976 0.12890 -0.03531 0.03533 17 2S -0.00017 -0.05996 0.01538 0.17779 -0.06818 18 3 H 1S 0.28394 0.08343 -0.04846 0.00919 -0.00874 19 2S -0.16472 -0.04421 0.12157 0.07278 -0.03281 20 4 H 1S -0.28298 0.08542 -0.04890 0.00902 -0.00878 21 2S 0.16396 -0.04546 0.12196 0.07287 -0.03295 22 5 C 1S -0.00018 -0.03681 -0.08549 0.04025 0.03922 23 2S -0.00085 -0.04747 0.07702 -0.07068 -0.40248 24 2PX -0.00030 -0.15892 0.04075 -0.30091 -0.54671 25 2PY -0.00057 -0.08609 -0.31909 0.30973 0.28226 26 2PZ -0.04649 0.00021 -0.00022 0.00029 0.00046 27 3S 0.00678 1.19398 2.29662 -1.09221 -0.86486 28 3PX -0.00162 -0.33883 -0.42246 -0.30023 -0.78344 29 3PY -0.00133 -0.26637 -0.91226 0.39493 0.33290 30 3PZ 0.19531 -0.00092 -0.00066 0.00085 0.00158 31 4XX 0.00315 0.77669 0.24899 -0.21122 -0.21762 32 4YY -0.00140 -0.48237 0.18811 -0.12891 0.10601 33 4ZZ -0.00161 -0.35346 -0.58682 0.28916 0.27137 34 4XY 0.00153 0.38791 0.14532 0.23419 0.90221 35 4XZ 0.24343 -0.00137 -0.00022 0.00083 0.00092 36 4YZ -0.20802 0.00109 0.00060 -0.00017 -0.00057 37 6 H 1S -0.06840 0.13383 0.03104 -0.00694 -0.01686 38 2S 0.10319 -0.11098 0.00386 0.10009 0.04683 39 7 H 1S 0.06892 0.13282 0.03089 -0.00733 -0.01697 40 2S -0.10459 -0.10982 0.00409 0.09987 0.04578 41 8 C 1S 0.00018 0.05073 0.08642 0.02912 0.02768 42 2S -0.00001 -0.04997 -0.17683 -0.08107 -0.00774 43 2PX -0.00077 -0.03148 0.18147 0.27656 -0.11804 44 2PY -0.00086 -0.28264 -0.27820 -0.21840 -0.03328 45 2PZ -0.01597 0.00022 0.00019 0.00031 0.00000 46 3S -0.00386 -1.07597 -2.48341 -0.60476 -0.27405 47 3PX -0.00243 -0.55979 -0.33279 0.51282 -0.31296 48 3PY -0.00220 -0.55289 -0.91666 -0.25041 0.14264 49 3PZ -0.10352 0.00086 0.00054 -0.00015 -0.00084 50 4XX 0.00044 0.03564 -0.69186 0.06919 -0.41358 51 4YY -0.00076 -0.40639 0.23179 -0.28489 0.38590 52 4ZZ 0.00024 0.36283 0.69171 0.22998 0.11869 53 4XY -0.00234 -0.36012 -0.11457 0.48429 -0.34207 54 4XZ -0.22262 0.00045 -0.00070 -0.00034 0.00015 55 4YZ 0.70644 -0.00282 0.00077 0.00133 -0.00051 56 9 H 1S 0.35058 -0.00846 -0.12276 0.01119 -0.03118 57 2S -0.15194 -0.03321 0.08620 0.07405 0.10372 58 10 H 1S -0.35054 -0.00523 -0.12336 0.01038 -0.03101 59 2S 0.15132 -0.03437 0.08676 0.07397 0.10296 60 11 O 1S 0.00015 0.01560 -0.05539 -0.08617 0.03232 61 2S 0.00132 0.07280 -0.86950 -0.67557 0.19986 62 2PX -0.00006 -0.05001 -0.01313 0.01551 0.01470 63 2PY 0.00008 0.02387 0.05931 -0.05985 0.07488 64 2PZ -0.01548 0.00011 -0.00011 0.00007 -0.00006 65 3S -0.00460 -0.35190 2.72784 2.57375 -0.84528 66 3PX 0.00274 0.69746 0.11675 -0.22830 -0.02388 67 3PY 0.00222 0.26312 -0.96182 -0.65099 -0.01351 68 3PZ 0.03910 -0.00072 0.00139 0.00105 -0.00011 69 4XX 0.00020 0.13984 0.17431 0.80929 -0.43917 70 4YY -0.00142 -0.28180 0.29956 -0.49450 0.41734 71 4ZZ 0.00157 0.13830 -0.69262 -0.71235 0.17755 72 4XY -0.00294 -0.48391 -0.01145 -0.00537 -0.08478 73 4XZ -0.69751 0.00349 -0.00045 -0.00041 0.00006 74 4YZ 0.03600 0.00071 -0.00140 -0.00055 -0.00035 75 12 O 1S -0.00002 -0.00133 0.02787 -0.03379 -0.03831 76 2S 0.00112 0.10679 0.42644 -0.32771 -0.50293 77 2PX -0.00016 0.03020 -0.03868 0.02248 0.03643 78 2PY 0.00023 0.04307 0.01106 -0.01670 0.05240 79 2PZ 0.01093 0.00009 0.00006 0.00010 0.00028 80 3S -0.00244 -0.30910 -1.37882 1.16581 1.60971 81 3PX 0.00005 -0.16331 0.59094 -0.65993 -1.15082 82 3PY -0.00114 -0.23774 -0.32686 0.42914 0.56142 83 3PZ -0.09936 -0.00022 -0.00077 -0.00006 -0.00048 84 4XX 0.00082 0.31178 -0.23876 0.13614 0.22336 85 4YY -0.00124 -0.41309 0.09583 -0.01399 0.07457 86 4ZZ 0.00028 0.08000 0.29372 -0.28895 -0.35718 87 4XY 0.00000 0.02656 0.29118 -0.58586 -0.89804 88 4XZ 0.17310 -0.00170 0.00023 -0.00118 -0.00206 89 4YZ -0.17084 0.00000 -0.00060 -0.00008 -0.00017 90 13 H 1S 0.00056 0.09522 0.05728 0.15117 0.27712 91 2S 0.00039 0.11529 0.02445 0.02712 0.17014 86 87 88 89 90 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.97466 3.70776 3.98209 4.20630 4.24612 1 1 C 1S -0.04784 -0.01716 -0.10039 0.14787 -0.45059 2 2S 0.20013 0.15298 0.71171 -0.74241 2.63646 3 2PX 0.43701 -0.02677 -0.07498 0.05643 -0.14410 4 2PY 0.27832 0.00829 0.03131 0.01454 -0.07088 5 2PZ -0.00044 -0.00003 -0.00003 -0.00003 0.00011 6 3S 1.30867 -0.55490 -0.88190 -0.83535 2.24731 7 3PX 0.71267 -0.20474 -0.42705 -0.05646 -0.02739 8 3PY 0.23743 -0.16857 -0.27823 0.17519 -0.10076 9 3PZ -0.00047 0.00039 0.00041 -0.00025 0.00020 10 4XX 0.36974 -0.05675 -0.36562 0.55760 -1.88022 11 4YY -0.17065 -0.04735 -0.32512 0.56122 -1.76932 12 4ZZ -0.24933 -0.07097 -0.42095 0.53393 -1.69482 13 4XY 0.43256 0.04264 0.11923 0.06030 -0.11809 14 4XZ -0.00073 -0.00006 -0.00018 -0.00008 0.00019 15 4YZ -0.00017 -0.00004 -0.00018 -0.00009 0.00012 16 2 H 1S 0.05262 0.05879 0.14414 -0.03349 0.10918 17 2S 0.00999 0.04992 0.03784 0.09000 -0.44928 18 3 H 1S -0.05582 0.04293 0.11391 -0.02055 0.08853 19 2S -0.03337 0.00985 -0.01144 0.22966 -0.49733 20 4 H 1S -0.05580 0.04297 0.11389 -0.02063 0.08851 21 2S -0.03335 0.00961 -0.01132 0.22988 -0.49739 22 5 C 1S 0.03138 -0.04750 0.01665 -0.33355 -0.16604 23 2S 0.04317 0.47452 -0.42735 1.83446 0.96210 24 2PX 0.14003 -0.05787 -0.02516 -0.07366 -0.01412 25 2PY 0.03546 -0.01956 -0.06963 0.02620 0.03737 26 2PZ 0.00002 -0.00001 0.00009 0.00008 0.00000 27 3S -0.44120 -1.24853 1.70856 1.66270 0.54716 28 3PX 0.30801 -0.37445 -0.03255 -0.00195 -0.16310 29 3PY -0.09824 0.50162 -0.66916 -0.04416 0.17844 30 3PZ -0.00076 0.00064 -0.00150 -0.00019 0.00043 31 4XX -0.28186 -0.19817 0.20347 -1.23986 -0.67643 32 4YY 0.26294 -0.15429 0.20218 -1.22977 -0.66775 33 4ZZ 0.11575 -0.19704 0.10806 -1.28436 -0.62265 34 4XY -0.23005 -0.02963 0.06117 0.17062 0.06009 35 4XZ -0.00028 -0.00017 -0.00007 0.00013 0.00012 36 4YZ 0.00023 0.00018 0.00018 -0.00007 -0.00013 37 6 H 1S -0.00007 0.10510 -0.07352 0.08533 0.02991 38 2S 0.09442 -0.00541 0.00630 -0.37728 -0.18698 39 7 H 1S -0.00012 0.10479 -0.07354 0.08543 0.03001 40 2S 0.09526 -0.00480 0.00733 -0.37721 -0.18741 41 8 C 1S 0.03625 -0.02966 -0.03398 -0.34289 -0.01536 42 2S -0.33912 0.20469 0.55722 1.90736 0.21300 43 2PX 0.49132 0.04950 0.04705 0.10237 0.00937 44 2PY -0.32031 0.06093 -0.02028 -0.03089 0.00163 45 2PZ 0.00046 0.00011 -0.00006 0.00005 0.00003 46 3S -0.93119 0.08140 -2.28815 1.19813 0.00143 47 3PX 0.98711 0.12284 0.26931 -0.16198 0.05409 48 3PY -0.28960 0.08675 -0.89061 -0.27299 0.15247 49 3PZ 0.00117 -0.00085 0.00141 0.00030 -0.00049 50 4XX -0.25770 -0.09590 -0.29111 -1.29936 -0.10405 51 4YY 0.10119 -0.00855 -0.17092 -1.28466 -0.07093 52 4ZZ 0.23088 -0.11693 -0.17107 -1.31119 -0.08605 53 4XY 0.81675 -0.03476 -0.10593 0.15044 0.06500 54 4XZ -0.00072 0.00021 0.00004 -0.00014 0.00001 55 4YZ 0.00054 -0.00027 0.00001 0.00009 0.00011 56 9 H 1S 0.02100 0.04526 0.11875 0.09300 0.01458 57 2S 0.02218 0.00714 0.01089 -0.42498 0.03837 58 10 H 1S 0.02097 0.04540 0.11876 0.09299 0.01442 59 2S 0.02291 0.00590 0.01159 -0.42477 0.03813 60 11 O 1S -0.00105 -0.19289 -0.50992 0.00521 0.10504 61 2S -0.09082 0.01541 -0.45001 0.00020 0.01119 62 2PX -0.04717 0.04915 -0.02655 0.07741 -0.04565 63 2PY -0.03201 0.07813 0.18922 -0.02272 -0.07250 64 2PZ 0.00004 -0.00007 -0.00028 0.00005 0.00013 65 3S 0.22063 1.73361 5.89026 -0.10012 -1.17402 66 3PX 1.90970 -0.30089 0.27572 0.13301 -0.22991 67 3PY -0.19660 -0.27480 -0.93054 -0.07919 -0.02649 68 3PZ -0.00003 0.00040 0.00130 0.00000 0.00002 69 4XX -0.05458 -0.64256 -1.49072 0.03442 0.56927 70 4YY 0.17522 -0.59937 -1.62929 0.09614 0.42779 71 4ZZ -0.05515 -0.67785 -1.83595 0.01081 0.30763 72 4XY -1.23203 0.02972 -0.04809 -0.25609 0.18592 73 4XZ 0.00170 -0.00001 0.00000 0.00027 -0.00035 74 4YZ -0.00017 -0.00022 -0.00030 -0.00013 -0.00026 75 12 O 1S 0.00156 -0.46676 0.21982 0.06652 -0.00601 76 2S 0.10516 -0.03051 0.21368 0.04983 -0.06187 77 2PX -0.02863 0.05856 -0.06618 -0.07302 -0.01911 78 2PY -0.03443 -0.13956 0.05649 0.06245 0.01524 79 2PZ -0.00008 -0.00044 0.00021 0.00013 0.00001 80 3S -0.25701 4.44762 -2.62423 -0.88918 0.16678 81 3PX 0.29707 -0.38001 0.49526 0.05881 -0.11230 82 3PY 0.05127 0.59554 -0.34237 -0.03683 0.09595 83 3PZ 0.00030 0.00164 -0.00079 -0.00026 0.00012 84 4XX -0.17887 -1.43745 0.59612 0.29373 0.06687 85 4YY 0.12894 -1.51949 0.74314 0.29782 0.02307 86 4ZZ 0.01966 -1.63619 0.78360 0.20922 -0.04992 87 4XY 0.03609 -0.11422 0.09281 -0.17787 -0.10167 88 4XZ 0.00033 0.00004 0.00001 -0.00024 -0.00009 89 4YZ 0.00034 0.00034 -0.00005 0.00010 0.00010 90 13 H 1S -0.02938 0.06880 -0.02333 0.02443 -0.01068 91 2S -0.10397 -0.50280 0.20127 0.04184 0.01290 91 (A)--V EIGENVALUES -- 4.45077 1 1 C 1S -0.07321 2 2S 0.49606 3 2PX -0.02878 4 2PY -0.01950 5 2PZ 0.00006 6 3S 0.50094 7 3PX 0.01972 8 3PY 0.08662 9 3PZ -0.00030 10 4XX -0.38027 11 4YY -0.31403 12 4ZZ -0.27495 13 4XY -0.02879 14 4XZ 0.00006 15 4YZ 0.00009 16 2 H 1S 0.00938 17 2S -0.11195 18 3 H 1S 0.00265 19 2S -0.05461 20 4 H 1S 0.00268 21 2S -0.05438 22 5 C 1S 0.32824 23 2S -1.81175 24 2PX -0.03066 25 2PY -0.12213 26 2PZ -0.00012 27 3S -2.44898 28 3PX 0.37697 29 3PY 0.12931 30 3PZ 0.00018 31 4XX 1.45731 32 4YY 1.35039 33 4ZZ 1.17944 34 4XY 0.03779 35 4XZ -0.00011 36 4YZ 0.00013 37 6 H 1S -0.01547 38 2S 0.38304 39 7 H 1S -0.01556 40 2S 0.38298 41 8 C 1S -0.35941 42 2S 1.98153 43 2PX -0.00867 44 2PY -0.13059 45 2PZ 0.00011 46 3S 2.61887 47 3PX 0.35315 48 3PY 0.12295 49 3PZ -0.00019 50 4XX -1.59491 51 4YY -1.47291 52 4ZZ -1.29247 53 4XY -0.01346 54 4XZ -0.00016 55 4YZ 0.00012 56 9 H 1S 0.01434 57 2S -0.41681 58 10 H 1S 0.01425 59 2S -0.41694 60 11 O 1S 0.08437 61 2S -0.01947 62 2PX 0.01271 63 2PY -0.07926 64 2PZ 0.00005 65 3S -1.01689 66 3PX 0.11761 67 3PY 0.01818 68 3PZ 0.00017 69 4XX 0.49660 70 4YY 0.39059 71 4ZZ 0.18860 72 4XY -0.11324 73 4XZ 0.00023 74 4YZ -0.00027 75 12 O 1S -0.05003 76 2S 0.03756 77 2PX 0.03377 78 2PY -0.05463 79 2PZ -0.00008 80 3S 0.61766 81 3PX 0.08646 82 3PY 0.02419 83 3PZ 0.00006 84 4XX -0.33045 85 4YY -0.24048 86 4ZZ -0.08689 87 4XY 0.13415 88 4XZ 0.00030 89 4YZ -0.00017 90 13 H 1S 0.00771 91 2S -0.09029 DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 2.04979 2 2S -0.05762 0.31499 3 2PX 0.01482 -0.02505 0.34337 4 2PY 0.00766 -0.00987 -0.04873 0.40687 5 2PZ -0.00001 0.00002 0.00008 0.00004 0.42556 6 3S -0.16228 0.26874 -0.03744 -0.02922 0.00005 7 3PX 0.01239 -0.02493 0.13122 -0.03905 0.00006 8 3PY 0.01264 -0.02067 -0.03789 0.16494 0.00002 9 3PZ -0.00002 0.00003 0.00006 0.00002 0.17383 10 4XX -0.01644 -0.00306 0.01091 0.02157 -0.00003 11 4YY -0.01792 -0.00109 -0.00581 0.00048 -0.00006 12 4ZZ -0.01823 -0.00085 -0.00466 -0.02109 0.00009 13 4XY 0.00148 -0.00281 0.02571 -0.00664 0.00000 14 4XZ 0.00000 0.00000 -0.00004 0.00000 -0.00504 15 4YZ 0.00000 0.00000 0.00000 -0.00007 -0.02495 16 2 H 1S -0.05632 0.11332 -0.18783 0.19803 -0.00026 17 2S -0.01256 0.03546 -0.14521 0.16826 -0.00022 18 3 H 1S -0.05484 0.10718 -0.01219 -0.15078 -0.22285 19 2S -0.00730 0.02312 -0.00646 -0.12697 -0.20045 20 4 H 1S -0.05484 0.10718 -0.01213 -0.15014 0.22329 21 2S -0.00729 0.02312 -0.00641 -0.12639 0.20082 22 5 C 1S 0.00307 -0.00763 -0.01287 -0.00357 0.00001 23 2S -0.00615 0.01471 0.02788 0.00754 -0.00001 24 2PX 0.01080 -0.02683 -0.04033 -0.00972 0.00003 25 2PY 0.00594 -0.01457 -0.02174 0.00007 0.00000 26 2PZ 0.00001 -0.00002 -0.00004 -0.00002 0.00407 27 3S -0.01438 0.03580 0.07113 0.02174 -0.00008 28 3PX 0.00697 -0.01420 -0.01757 0.00901 0.00003 29 3PY 0.00418 -0.01260 -0.02783 -0.00833 -0.00001 30 3PZ 0.00001 -0.00003 -0.00007 -0.00005 0.00204 31 4XX 0.00028 -0.00046 -0.00268 -0.00017 0.00000 32 4YY 0.00030 -0.00064 0.00055 0.00032 0.00000 33 4ZZ 0.00004 -0.00027 0.00076 0.00050 0.00000 34 4XY -0.00067 0.00155 0.00284 0.00119 0.00000 35 4XZ 0.00000 0.00000 0.00000 0.00000 0.00115 36 4YZ 0.00000 0.00000 0.00000 0.00000 0.00092 37 6 H 1S -0.00001 -0.00019 0.00426 0.00357 -0.00417 38 2S 0.00310 -0.00752 -0.00780 -0.00312 -0.00407 39 7 H 1S 0.00000 -0.00020 0.00422 0.00355 0.00417 40 2S 0.00309 -0.00749 -0.00778 -0.00309 0.00412 41 8 C 1S -0.00326 0.00516 0.01332 -0.00511 0.00001 42 2S 0.00483 -0.01066 -0.02722 0.01379 -0.00002 43 2PX -0.01282 0.03040 0.05897 0.00608 -0.00001 44 2PY -0.00261 0.00930 -0.02108 -0.01383 0.00000 45 2PZ 0.00001 -0.00003 0.00002 -0.00001 -0.03309 46 3S 0.01178 -0.01413 -0.05612 0.03649 -0.00004 47 3PX -0.00402 0.00173 0.01936 -0.00154 0.00001 48 3PY -0.00341 0.00744 -0.01321 -0.00767 0.00004 49 3PZ 0.00001 -0.00001 0.00003 0.00001 -0.02978 50 4XX -0.00173 0.00425 0.01215 0.00060 0.00000 51 4YY 0.00145 -0.00363 -0.00778 -0.00496 0.00001 52 4ZZ -0.00002 -0.00039 0.00005 0.00161 0.00000 53 4XY -0.00205 0.00435 0.00703 0.00267 -0.00001 54 4XZ 0.00000 0.00000 -0.00001 -0.00001 -0.00150 55 4YZ 0.00000 0.00001 0.00002 0.00001 0.00065 56 9 H 1S 0.00452 -0.01112 -0.01234 0.00394 -0.01101 57 2S 0.00347 -0.01089 -0.01437 -0.01358 0.00615 58 10 H 1S 0.00450 -0.01107 -0.01228 0.00396 0.01101 59 2S 0.00345 -0.01083 -0.01428 -0.01356 -0.00607 60 11 O 1S 0.00460 -0.00390 -0.03357 -0.01480 0.00003 61 2S -0.00947 0.00845 0.08506 0.04194 -0.00007 62 2PX 0.05857 -0.12065 -0.26357 -0.14382 0.00024 63 2PY 0.03916 -0.08625 -0.17733 -0.08965 0.00016 64 2PZ -0.00006 0.00014 0.00028 0.00016 0.01544 65 3S 0.01863 -0.04939 0.03694 -0.01208 -0.00001 66 3PX 0.02722 -0.05745 -0.13659 -0.06505 0.00010 67 3PY 0.02487 -0.05280 -0.10631 -0.07804 0.00009 68 3PZ -0.00004 0.00008 0.00016 0.00008 -0.01692 69 4XX -0.00500 0.00793 -0.00335 0.00984 -0.00001 70 4YY -0.00331 0.00616 0.01268 0.00187 -0.00002 71 4ZZ 0.00136 -0.00204 -0.00157 -0.00064 0.00002 72 4XY -0.00583 0.01062 0.01377 -0.00121 -0.00001 73 4XZ 0.00001 -0.00002 -0.00002 -0.00001 -0.00825 74 4YZ 0.00001 -0.00001 -0.00003 -0.00001 -0.00562 75 12 O 1S -0.00060 0.00230 0.00491 0.00182 0.00000 76 2S 0.00116 -0.00393 -0.00759 -0.00091 0.00000 77 2PX -0.00374 0.00987 0.01999 0.00862 -0.00001 78 2PY 0.00144 -0.00156 -0.00765 -0.00436 0.00000 79 2PZ 0.00001 -0.00002 -0.00003 -0.00001 0.00099 80 3S 0.00431 -0.01489 -0.04034 -0.02062 0.00000 81 3PX -0.00315 0.00809 0.01933 0.01151 -0.00001 82 3PY 0.00081 -0.00186 -0.01013 -0.00717 0.00000 83 3PZ 0.00001 -0.00002 -0.00005 -0.00001 0.00094 84 4XX -0.00065 0.00165 0.00377 0.00142 0.00000 85 4YY 0.00014 -0.00015 -0.00006 0.00072 0.00000 86 4ZZ -0.00010 0.00039 0.00147 0.00143 0.00000 87 4XY -0.00015 0.00049 0.00115 0.00067 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00005 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00030 90 13 H 1S -0.00164 0.00490 0.00954 0.00287 0.00000 91 2S -0.00241 0.00611 0.01334 0.00061 0.00000 6 7 8 9 10 6 3S 0.24899 7 3PX -0.02267 0.05415 8 3PY -0.02427 -0.02089 0.06975 9 3PZ 0.00004 0.00003 0.00002 0.07750 10 4XX -0.00443 0.00234 0.00740 -0.00001 0.00251 11 4YY -0.00020 -0.00202 0.00090 -0.00002 -0.00044 12 4ZZ 0.00231 -0.00040 -0.00801 0.00003 -0.00134 13 4XY -0.00501 0.00973 -0.00370 0.00000 0.00028 14 4XZ 0.00001 -0.00001 0.00000 0.00036 0.00000 15 4YZ 0.00000 0.00000 -0.00003 -0.00823 0.00000 16 2 H 1S 0.09812 -0.08629 0.08170 -0.00011 0.00507 17 2S 0.02860 -0.06546 0.07103 -0.00009 0.00615 18 3 H 1S 0.10087 -0.00202 -0.06488 -0.08449 -0.01002 19 2S 0.02280 0.00289 -0.05012 -0.06698 -0.00899 20 4 H 1S 0.10087 -0.00200 -0.06463 0.08468 -0.01002 21 2S 0.02280 0.00291 -0.04993 0.06712 -0.00900 22 5 C 1S -0.00827 -0.00461 -0.00105 0.00000 0.00032 23 2S 0.02101 0.01207 0.00110 -0.00001 -0.00071 24 2PX -0.04622 -0.01646 -0.00913 0.00004 0.00260 25 2PY -0.02345 -0.00416 -0.00091 0.00002 0.00178 26 2PZ -0.00005 -0.00005 0.00000 0.00050 0.00000 27 3S 0.03992 0.02625 0.00213 -0.00004 0.00350 28 3PX -0.02080 -0.00711 0.00180 0.00001 0.00220 29 3PY -0.01719 -0.00822 -0.00224 0.00003 -0.00099 30 3PZ -0.00004 -0.00004 -0.00002 -0.00498 -0.00001 31 4XX -0.00043 -0.00162 -0.00003 0.00000 0.00009 32 4YY -0.00106 0.00041 0.00015 0.00000 0.00004 33 4ZZ -0.00060 0.00058 0.00018 0.00000 0.00007 34 4XY 0.00229 0.00131 0.00103 0.00000 -0.00014 35 4XZ 0.00000 0.00000 0.00000 0.00103 0.00000 36 4YZ 0.00000 0.00000 0.00000 0.00086 0.00000 37 6 H 1S -0.00178 0.00395 0.00038 -0.00219 0.00052 38 2S -0.01115 -0.00067 -0.00081 -0.00763 -0.00025 39 7 H 1S -0.00182 0.00390 0.00039 0.00221 0.00052 40 2S -0.01115 -0.00070 -0.00078 0.00765 -0.00025 41 8 C 1S 0.00959 0.00729 -0.00637 0.00001 -0.00122 42 2S -0.01095 -0.01155 0.01173 -0.00002 0.00305 43 2PX 0.04940 0.03058 0.01109 -0.00002 -0.01038 44 2PY 0.02527 -0.01977 -0.01039 -0.00002 0.00186 45 2PZ -0.00003 0.00004 -0.00004 -0.03376 0.00000 46 3S -0.00477 -0.01852 0.02372 -0.00003 0.00110 47 3PX 0.00489 0.00857 0.00291 0.00001 -0.00395 48 3PY 0.01761 -0.00789 -0.00400 0.00000 -0.00096 49 3PZ -0.00001 0.00002 0.00000 -0.01319 0.00001 50 4XX 0.00334 0.00331 -0.00158 0.00000 0.00108 51 4YY -0.00381 -0.00276 -0.00130 0.00001 -0.00065 52 4ZZ -0.00064 0.00093 0.00124 -0.00001 -0.00032 53 4XY 0.00640 0.00391 0.00143 -0.00001 -0.00054 54 4XZ -0.00001 -0.00001 -0.00001 -0.00272 0.00000 55 4YZ 0.00001 0.00001 0.00001 0.00368 0.00000 56 9 H 1S -0.01725 -0.00036 0.00649 -0.02107 -0.00066 57 2S -0.01707 -0.00124 -0.00173 -0.02024 -0.00258 58 10 H 1S -0.01720 -0.00036 0.00657 0.02107 -0.00066 59 2S -0.01701 -0.00123 -0.00164 0.02028 -0.00257 60 11 O 1S 0.02605 -0.00025 -0.00253 0.00000 -0.00393 61 2S -0.06573 0.00075 0.00483 -0.00001 0.01096 62 2PX -0.09272 -0.09672 -0.04328 0.00008 -0.00900 63 2PY -0.08007 -0.05291 -0.00740 0.00011 -0.02687 64 2PZ 0.00013 0.00011 0.00012 0.07381 0.00005 65 3S -0.12670 -0.01399 -0.00843 0.00001 0.00264 66 3PX -0.04569 -0.05081 -0.01893 0.00004 -0.00427 67 3PY -0.05127 -0.03057 -0.01352 0.00008 -0.01789 68 3PZ 0.00008 0.00006 0.00008 0.04300 0.00003 69 4XX 0.00664 -0.00249 0.00384 -0.00001 0.00032 70 4YY 0.00612 0.00440 -0.00111 -0.00001 0.00157 71 4ZZ -0.00023 0.00021 0.00016 0.00001 -0.00032 72 4XY 0.00946 0.00515 -0.00163 0.00000 0.00001 73 4XZ -0.00001 -0.00001 0.00000 -0.00386 0.00000 74 4YZ -0.00001 -0.00001 0.00000 -0.00435 0.00000 75 12 O 1S 0.00091 0.00077 0.00175 0.00000 -0.00009 76 2S -0.00169 -0.00139 -0.00314 -0.00001 0.00075 77 2PX 0.01773 0.01114 0.00831 -0.00003 -0.00113 78 2PY -0.00727 -0.00706 -0.00412 -0.00001 0.00012 79 2PZ -0.00001 -0.00002 0.00000 0.00759 0.00001 80 3S -0.01273 -0.01196 -0.00873 0.00000 -0.00166 81 3PX 0.01281 0.00887 0.00664 -0.00003 0.00023 82 3PY -0.00527 -0.00674 -0.00361 -0.00001 -0.00067 83 3PZ -0.00001 -0.00002 0.00000 0.00650 0.00001 84 4XX 0.00250 0.00152 0.00059 0.00000 0.00000 85 4YY -0.00085 -0.00035 -0.00004 0.00000 0.00021 86 4ZZ 0.00034 0.00043 0.00048 0.00000 0.00021 87 4XY 0.00092 0.00057 0.00056 0.00000 -0.00004 88 4XZ 0.00001 0.00000 0.00000 0.00014 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00060 0.00000 90 13 H 1S 0.00822 0.00453 0.00244 0.00000 -0.00059 91 2S 0.00861 0.00564 0.00180 0.00001 -0.00094 11 12 13 14 15 11 4YY 0.00064 12 4ZZ 0.00028 0.00145 13 4XY 0.00002 -0.00021 0.00262 14 4XZ 0.00000 0.00000 0.00000 0.00119 15 4YZ 0.00000 0.00000 0.00000 0.00113 0.00210 16 2 H 1S 0.00164 -0.00720 -0.01717 0.00002 -0.00001 17 2S 0.00047 -0.00644 -0.01416 0.00002 -0.00001 18 3 H 1S 0.00078 0.00808 0.00067 0.00542 0.01522 19 2S 0.00172 0.00681 0.00248 0.00844 0.01651 20 4 H 1S 0.00071 0.00816 0.00065 -0.00542 -0.01520 21 2S 0.00164 0.00690 0.00245 -0.00844 -0.01649 22 5 C 1S 0.00027 0.00012 -0.00053 0.00000 0.00000 23 2S -0.00065 -0.00028 0.00136 0.00000 0.00000 24 2PX 0.00046 -0.00010 -0.00213 0.00000 0.00000 25 2PY 0.00026 -0.00035 -0.00211 0.00000 0.00000 26 2PZ 0.00000 0.00000 0.00000 -0.00144 -0.00077 27 3S -0.00313 -0.00208 0.00208 -0.00001 0.00000 28 3PX -0.00033 -0.00061 -0.00198 0.00000 0.00000 29 3PY 0.00121 0.00067 -0.00110 0.00001 0.00001 30 3PZ 0.00000 0.00001 0.00000 -0.00306 -0.00224 31 4XX -0.00011 0.00006 -0.00028 0.00000 0.00000 32 4YY 0.00006 -0.00007 0.00010 0.00000 0.00000 33 4ZZ 0.00004 -0.00006 0.00006 0.00000 0.00000 34 4XY 0.00005 -0.00003 0.00017 0.00000 0.00000 35 4XZ 0.00000 0.00000 0.00000 -0.00005 -0.00003 36 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00004 37 6 H 1S -0.00007 -0.00038 -0.00007 0.00066 0.00027 38 2S 0.00073 0.00002 0.00003 -0.00130 -0.00139 39 7 H 1S -0.00008 -0.00037 -0.00007 -0.00066 -0.00027 40 2S 0.00073 0.00002 0.00003 0.00130 0.00139 41 8 C 1S 0.00068 0.00005 0.00265 0.00000 0.00000 42 2S -0.00203 -0.00044 -0.00580 0.00001 0.00000 43 2PX 0.00542 0.00077 0.01004 -0.00001 -0.00001 44 2PY -0.00490 0.00170 -0.00525 0.00001 0.00001 45 2PZ 0.00001 -0.00001 0.00001 0.00180 0.00004 46 3S -0.00097 -0.00037 -0.00847 0.00001 0.00000 47 3PX 0.00262 0.00035 0.00488 0.00000 0.00000 48 3PY -0.00125 0.00124 -0.00209 0.00000 0.00000 49 3PZ 0.00001 -0.00001 0.00001 0.00422 0.00350 50 4XX -0.00074 -0.00034 0.00044 0.00000 0.00000 51 4YY 0.00035 0.00040 -0.00017 0.00000 0.00000 52 4ZZ 0.00039 -0.00007 0.00025 0.00000 0.00000 53 4XY 0.00024 -0.00008 0.00058 0.00000 0.00000 54 4XZ 0.00000 0.00000 0.00000 -0.00096 -0.00064 55 4YZ 0.00000 0.00000 0.00000 0.00087 0.00082 56 9 H 1S 0.00169 -0.00024 -0.00023 -0.00179 -0.00238 57 2S 0.00253 0.00076 0.00129 -0.00534 -0.00581 58 10 H 1S 0.00169 -0.00025 -0.00022 0.00179 0.00237 59 2S 0.00255 0.00073 0.00131 0.00534 0.00580 60 11 O 1S -0.00087 0.00305 -0.00717 0.00001 0.00001 61 2S 0.00176 -0.00724 0.01668 -0.00003 -0.00002 62 2PX -0.00145 0.01262 -0.02326 0.00004 0.00003 63 2PY 0.01702 0.00955 0.00505 0.00004 0.00002 64 2PZ 0.00003 -0.00008 0.00004 0.03060 0.02213 65 3S 0.00731 -0.00355 0.02050 -0.00003 -0.00002 66 3PX -0.00043 0.00593 -0.01169 0.00002 0.00002 67 3PY 0.01094 0.00694 0.00417 0.00003 0.00002 68 3PZ 0.00003 -0.00006 0.00003 0.02225 0.01769 69 4XX 0.00008 -0.00045 -0.00024 0.00000 0.00000 70 4YY -0.00114 -0.00042 -0.00033 0.00000 0.00000 71 4ZZ 0.00004 0.00015 -0.00023 0.00000 0.00000 72 4XY 0.00000 -0.00018 0.00121 0.00000 0.00000 73 4XZ 0.00000 0.00000 0.00000 0.00004 0.00039 74 4YZ 0.00000 0.00000 0.00000 -0.00105 -0.00046 75 12 O 1S 0.00017 0.00006 0.00038 0.00000 0.00000 76 2S -0.00071 -0.00028 -0.00100 0.00000 0.00000 77 2PX 0.00056 -0.00004 0.00128 0.00000 0.00000 78 2PY -0.00001 0.00078 -0.00014 0.00000 0.00000 79 2PZ 0.00000 0.00000 0.00000 0.00079 0.00061 80 3S 0.00064 0.00103 -0.00194 0.00001 0.00001 81 3PX -0.00017 -0.00053 0.00078 -0.00001 -0.00001 82 3PY 0.00035 0.00089 -0.00004 0.00000 0.00000 83 3PZ 0.00000 0.00000 0.00000 0.00093 0.00067 84 4XX -0.00006 -0.00008 0.00021 0.00000 0.00000 85 4YY -0.00008 -0.00003 -0.00008 0.00000 0.00000 86 4ZZ -0.00010 -0.00011 -0.00002 0.00000 0.00000 87 4XY 0.00003 -0.00001 0.00008 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00004 0.00003 89 4YZ 0.00000 0.00000 0.00000 0.00005 0.00004 90 13 H 1S 0.00019 0.00015 0.00074 0.00000 0.00000 91 2S 0.00041 0.00017 0.00136 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.21611 17 2S 0.15884 0.12868 18 3 H 1S -0.02589 -0.04424 0.21665 19 2S -0.04972 -0.04937 0.17825 0.17872 20 4 H 1S -0.02589 -0.04424 -0.03142 -0.06364 0.21665 21 2S -0.04972 -0.04937 -0.06364 -0.08121 0.17825 22 5 C 1S 0.00244 0.00495 -0.00029 0.00230 -0.00030 23 2S -0.00631 -0.01103 0.00029 -0.00530 0.00030 24 2PX 0.01042 0.02641 -0.00342 0.00703 -0.00343 25 2PY 0.00969 0.02032 -0.00405 0.00225 -0.00406 26 2PZ 0.00000 -0.00002 -0.00435 -0.00464 0.00437 27 3S -0.00713 -0.01130 -0.00371 -0.01851 -0.00370 28 3PX 0.01119 0.01809 -0.00818 -0.00369 -0.00813 29 3PY 0.00448 0.00871 0.00179 0.00795 0.00170 30 3PZ -0.00001 -0.00001 -0.00825 -0.01557 0.00829 31 4XX 0.00130 0.00108 -0.00014 -0.00036 -0.00014 32 4YY -0.00038 0.00005 -0.00026 0.00018 -0.00026 33 4ZZ -0.00017 0.00021 -0.00027 0.00002 -0.00027 34 4XY -0.00066 -0.00161 0.00004 -0.00023 0.00004 35 4XZ 0.00000 0.00000 -0.00047 0.00015 0.00047 36 4YZ 0.00000 0.00000 -0.00020 0.00041 0.00020 37 6 H 1S 0.00056 0.00326 0.00077 0.00037 -0.00425 38 2S -0.00060 0.00330 -0.00306 -0.00673 0.00310 39 7 H 1S 0.00055 0.00323 -0.00425 -0.00243 0.00079 40 2S -0.00059 0.00327 0.00307 0.01532 -0.00304 41 8 C 1S -0.01043 -0.01126 0.00460 0.00348 0.00460 42 2S 0.02370 0.02565 -0.01081 -0.01073 -0.01082 43 2PX -0.03895 -0.06411 0.01469 0.01626 0.01470 44 2PY 0.01593 0.00998 0.00188 -0.01710 0.00187 45 2PZ -0.00001 0.00002 0.01037 -0.01071 -0.01040 46 3S 0.04386 0.04000 -0.01791 -0.01628 -0.01792 47 3PX -0.02002 -0.02734 0.00494 0.00998 0.00494 48 3PY 0.00669 0.00098 0.00399 -0.00418 0.00403 49 3PZ 0.00001 0.00002 0.02111 0.02140 -0.02116 50 4XX -0.00253 -0.00186 -0.00042 -0.00279 -0.00042 51 4YY -0.00047 -0.00008 0.00150 0.00290 0.00149 52 4ZZ -0.00029 -0.00050 -0.00017 0.00097 -0.00016 53 4XY -0.00185 -0.00376 0.00056 -0.00020 0.00056 54 4XZ 0.00000 0.00000 -0.00163 -0.00453 0.00163 55 4YZ 0.00000 -0.00001 0.00253 0.00670 -0.00253 56 9 H 1S 0.00208 0.00496 -0.00681 -0.01674 0.00235 57 2S -0.00776 -0.00508 -0.01565 -0.03306 0.02738 58 10 H 1S 0.00206 0.00490 0.00236 0.03007 -0.00680 59 2S -0.00777 -0.00512 0.02736 0.06344 -0.01566 60 11 O 1S 0.01349 0.01135 0.00300 -0.00628 0.00300 61 2S -0.02914 -0.02312 -0.01116 0.00852 -0.01116 62 2PX 0.03570 0.06130 0.02042 0.03239 0.02041 63 2PY -0.03138 -0.04359 0.03896 0.09062 0.03876 64 2PZ 0.00004 0.00005 0.06835 0.16028 -0.06847 65 3S -0.06489 -0.05055 0.00062 0.04581 0.00057 66 3PX 0.02363 0.03512 0.00931 0.01563 0.00928 67 3PY -0.03183 -0.03759 0.03318 0.06558 0.03300 68 3PZ 0.00004 0.00004 0.06432 0.13027 -0.06441 69 4XX 0.00825 0.00482 -0.00070 -0.00228 -0.00070 70 4YY 0.00016 0.00134 -0.00101 -0.00477 -0.00100 71 4ZZ -0.00031 -0.00016 -0.00035 -0.00006 -0.00034 72 4XY -0.00407 -0.00590 0.00347 0.00092 0.00345 73 4XZ 0.00000 0.00001 0.00401 0.00305 -0.00402 74 4YZ 0.00000 0.00000 0.00035 -0.00285 -0.00035 75 12 O 1S -0.00150 -0.00327 0.00000 0.00013 0.00000 76 2S 0.00428 0.00814 -0.00142 -0.00246 -0.00142 77 2PX -0.00559 -0.01305 0.00025 -0.00086 0.00027 78 2PY 0.00013 -0.00137 0.00145 0.00253 0.00144 79 2PZ 0.00002 0.00005 0.00205 0.01057 -0.00207 80 3S 0.00555 0.01178 0.00564 0.00866 0.00558 81 3PX -0.00213 -0.00642 -0.00257 -0.00454 -0.00253 82 3PY -0.00076 -0.00263 0.00305 0.00431 0.00303 83 3PZ 0.00003 0.00005 0.00224 0.00951 -0.00225 84 4XX -0.00078 -0.00148 -0.00019 -0.00076 -0.00019 85 4YY 0.00052 0.00067 -0.00045 -0.00040 -0.00044 86 4ZZ 0.00034 0.00037 -0.00063 -0.00085 -0.00063 87 4XY -0.00028 -0.00076 -0.00007 -0.00010 -0.00007 88 4XZ 0.00000 0.00000 0.00013 0.00029 -0.00013 89 4YZ 0.00000 0.00000 0.00005 0.00064 -0.00005 90 13 H 1S -0.00359 -0.00768 0.00066 -0.00001 0.00065 91 2S -0.00668 -0.01092 0.00202 0.00143 0.00201 21 22 23 24 25 21 2S 0.17871 22 5 C 1S 0.00229 2.04991 23 2S -0.00527 -0.05865 0.32199 24 2PX 0.00697 0.01300 -0.02713 0.34799 25 2PY 0.00220 -0.01240 0.01534 0.04821 0.38319 26 2PZ 0.00469 0.00000 -0.00001 0.00008 -0.00007 27 3S -0.01845 -0.16502 0.26296 -0.06637 0.04465 28 3PX -0.00365 0.00467 -0.00307 0.14237 0.02582 29 3PY 0.00779 -0.01205 0.02462 0.05570 0.14566 30 3PZ 0.01563 -0.00003 0.00006 0.00016 -0.00007 31 4XX -0.00036 -0.01449 -0.00676 0.00208 -0.01947 32 4YY 0.00018 -0.01668 -0.00322 0.00340 0.00121 33 4ZZ 0.00002 -0.01810 -0.00023 -0.00158 0.02132 34 4XY -0.00023 -0.00015 -0.00042 -0.02269 0.00403 35 4XZ -0.00014 -0.00001 0.00001 -0.00001 0.00003 36 4YZ -0.00041 0.00000 0.00000 0.00003 -0.00003 37 6 H 1S -0.00245 -0.05532 0.10851 0.00964 0.14930 38 2S 0.01536 -0.00645 0.02067 0.01950 0.12494 39 7 H 1S 0.00040 -0.05531 0.10847 0.00983 0.14903 40 2S -0.00672 -0.00643 0.02062 0.01956 0.12471 41 8 C 1S 0.00347 0.01210 -0.02302 0.05309 0.04178 42 2S -0.01073 -0.02308 0.03993 -0.11631 -0.09055 43 2PX 0.01626 -0.05297 0.11431 -0.20615 -0.17377 44 2PY -0.01704 -0.04146 0.09030 -0.17196 -0.10407 45 2PZ 0.01071 0.00000 0.00001 -0.00005 -0.00002 46 3S -0.01630 -0.00816 0.03558 -0.06492 -0.10423 47 3PX 0.00996 -0.00710 0.02755 -0.07469 -0.06865 48 3PY -0.00410 -0.01461 0.04069 -0.05721 -0.06004 49 3PZ -0.02144 0.00003 -0.00006 -0.00010 0.00000 50 4XX -0.00279 -0.00385 0.00697 -0.00039 -0.00677 51 4YY 0.00288 -0.00051 -0.00003 0.00271 0.00773 52 4ZZ 0.00099 0.00217 -0.00512 0.00581 0.00541 53 4XY -0.00019 -0.00572 0.01164 -0.01137 -0.00325 54 4XZ 0.00453 0.00000 0.00000 0.00000 -0.00001 55 4YZ -0.00670 0.00000 0.00000 0.00000 0.00000 56 9 H 1S 0.03004 0.00766 -0.02071 0.02708 0.01865 57 2S 0.06345 0.01141 -0.02579 0.04670 0.04900 58 10 H 1S -0.01676 0.00765 -0.02071 0.02710 0.01863 59 2S -0.03309 0.01145 -0.02587 0.04667 0.04905 60 11 O 1S -0.00628 -0.00524 0.01159 -0.01447 -0.00279 61 2S 0.00853 0.00979 -0.02134 0.03322 0.00251 62 2PX 0.03236 0.01616 -0.03663 0.04243 0.02190 63 2PY 0.09017 0.00853 -0.01427 0.01805 0.00462 64 2PZ -0.16052 0.00001 -0.00003 0.00004 0.00006 65 3S 0.04574 0.02767 -0.06038 0.06796 0.02360 66 3PX 0.01559 0.01468 -0.03035 0.02681 0.01969 67 3PY 0.06521 0.00730 -0.01200 0.02246 0.00958 68 3PZ -0.13043 0.00001 -0.00003 0.00005 0.00005 69 4XX -0.00227 -0.00211 0.00496 -0.00987 -0.00579 70 4YY -0.00475 -0.00074 0.00138 0.00205 0.00106 71 4ZZ -0.00007 -0.00078 0.00156 0.00076 -0.00070 72 4XY 0.00091 -0.00134 0.00301 -0.00289 -0.00101 73 4XZ -0.00305 0.00000 0.00000 0.00000 0.00000 74 4YZ 0.00286 0.00000 0.00000 0.00000 0.00000 75 12 O 1S 0.00012 0.00403 -0.00349 -0.02910 0.02023 76 2S -0.00243 -0.00943 0.00823 0.06901 -0.05646 77 2PX -0.00081 0.05251 -0.10639 -0.21267 0.15966 78 2PY 0.00255 -0.04294 0.09675 0.19090 -0.14667 79 2PZ -0.01060 -0.00006 0.00013 0.00028 -0.00024 80 3S 0.00860 0.02395 -0.05203 0.05264 0.00573 81 3PX -0.00444 0.02332 -0.04866 -0.12653 0.07684 82 3PY 0.00431 -0.02243 0.05307 0.11466 -0.10800 83 3PZ -0.00953 -0.00005 0.00009 0.00024 -0.00013 84 4XX -0.00075 -0.00306 0.00375 -0.01047 -0.00756 85 4YY -0.00039 -0.00533 0.00960 0.01644 -0.00539 86 4ZZ -0.00085 0.00075 -0.00158 -0.00268 0.00083 87 4XY -0.00010 0.00610 -0.01059 -0.01088 0.00367 88 4XZ -0.00029 0.00002 -0.00003 -0.00005 0.00003 89 4YZ -0.00064 -0.00001 0.00003 0.00006 -0.00004 90 13 H 1S -0.00004 0.00929 -0.01792 -0.04253 0.00875 91 2S 0.00139 0.00477 -0.00652 -0.05715 0.00198 26 27 28 29 30 26 2PZ 0.43343 27 3S -0.00001 0.25730 28 3PX 0.00011 -0.01528 0.06802 29 3PY -0.00011 0.01687 0.02451 0.06508 30 3PZ 0.16682 0.00004 0.00007 -0.00007 0.07792 31 4XX -0.00002 -0.00827 0.00172 -0.00662 -0.00001 32 4YY -0.00003 -0.00195 -0.00031 0.00044 0.00000 33 4ZZ 0.00005 0.00367 -0.00027 0.00745 0.00001 34 4XY 0.00003 0.00372 -0.00732 -0.00105 0.00000 35 4XZ -0.00098 0.00002 -0.00001 0.00001 0.00208 36 4YZ 0.02703 -0.00001 0.00002 -0.00001 0.00750 37 6 H 1S -0.22805 0.10310 0.00675 0.06240 -0.08008 38 2S -0.20897 0.02245 0.00445 0.05009 -0.06064 39 7 H 1S 0.22824 0.10303 0.00695 0.06225 0.08018 40 2S 0.20922 0.02235 0.00463 0.05000 0.06077 41 8 C 1S 0.00001 -0.00943 0.00824 0.01548 0.00003 42 2S -0.00001 0.03290 -0.02846 -0.04019 -0.00007 43 2PX 0.00000 0.08291 -0.08842 -0.06802 -0.00002 44 2PY 0.00000 0.10288 -0.07329 -0.05932 -0.00004 45 2PZ 0.00851 0.00000 -0.00002 -0.00005 0.00734 46 3S -0.00002 0.01552 0.00496 -0.03652 -0.00011 47 3PX -0.00002 0.01148 -0.03612 -0.02536 -0.00002 48 3PY 0.00007 0.03850 -0.02091 -0.02696 -0.00002 49 3PZ 0.00894 -0.00006 -0.00003 0.00001 -0.00983 50 4XX 0.00000 0.00953 -0.00040 -0.00394 0.00000 51 4YY 0.00000 -0.00254 0.00054 0.00429 0.00000 52 4ZZ 0.00000 -0.00592 0.00262 0.00298 0.00001 53 4XY -0.00001 0.01072 -0.00414 -0.00151 0.00000 54 4XZ 0.00989 0.00001 0.00000 -0.00001 0.00607 55 4YZ 0.00927 0.00000 0.00000 0.00001 0.00071 56 9 H 1S -0.01766 -0.03115 0.01820 0.01427 0.00227 57 2S -0.04701 -0.03702 0.01732 0.02755 0.00418 58 10 H 1S 0.01764 -0.03117 0.01820 0.01435 -0.00229 59 2S 0.04703 -0.03713 0.01732 0.02769 -0.00414 60 11 O 1S -0.00002 0.02062 0.00262 -0.00646 -0.00003 61 2S 0.00006 -0.03420 -0.00204 0.00950 0.00006 62 2PX 0.00005 -0.06628 0.01965 0.02062 0.00006 63 2PY -0.00001 -0.11479 -0.01686 0.04568 0.00002 64 2PZ -0.02427 -0.00006 -0.00005 0.00024 -0.07862 65 3S 0.00009 -0.10341 -0.00635 0.03206 0.00015 66 3PX 0.00001 -0.04338 0.00959 0.01326 0.00003 67 3PY -0.00001 -0.07784 -0.00524 0.03360 0.00001 68 3PZ -0.01984 -0.00006 -0.00003 0.00019 -0.05713 69 4XX -0.00001 0.00471 -0.00350 -0.00275 -0.00001 70 4YY 0.00000 0.00762 0.00297 -0.00204 0.00000 71 4ZZ 0.00000 0.00087 0.00090 0.00005 -0.00001 72 4XY 0.00000 0.00485 -0.00177 -0.00114 0.00000 73 4XZ 0.00101 0.00000 0.00000 0.00000 0.00060 74 4YZ 0.00240 0.00000 0.00000 -0.00001 0.00319 75 12 O 1S 0.00002 0.02311 0.00773 -0.00003 0.00004 76 2S -0.00007 -0.06048 -0.01492 0.00016 -0.00008 77 2PX 0.00018 -0.07239 -0.06690 0.04023 -0.00017 78 2PY -0.00024 0.02629 0.12622 -0.01392 -0.00014 79 2PZ -0.00137 0.00014 -0.00010 -0.00015 0.07929 80 3S 0.00003 -0.10921 -0.04741 0.01681 -0.00012 81 3PX 0.00012 -0.02723 -0.04066 0.01589 -0.00012 82 3PY -0.00012 0.00850 0.07825 -0.01488 -0.00010 83 3PZ -0.03133 0.00012 -0.00009 -0.00010 0.04735 84 4XX -0.00002 0.00201 -0.00457 -0.00311 -0.00001 85 4YY -0.00002 0.00470 0.01091 0.00122 -0.00001 86 4ZZ 0.00001 0.00118 -0.00030 -0.00080 0.00003 87 4XY 0.00001 -0.00943 -0.00330 0.00046 -0.00001 88 4XZ -0.00629 -0.00003 -0.00002 0.00001 -0.00179 89 4YZ 0.00681 0.00000 0.00002 -0.00001 0.00601 90 13 H 1S -0.00005 -0.03730 -0.00238 0.00971 0.00002 91 2S -0.00009 -0.00631 -0.00909 -0.00076 -0.00002 31 32 33 34 35 31 4XX 0.00214 32 4YY -0.00039 0.00084 33 4ZZ -0.00110 0.00021 0.00143 34 4XY -0.00032 -0.00044 0.00057 0.00219 35 4XZ 0.00000 0.00000 0.00000 0.00000 0.00102 36 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00065 37 6 H 1S -0.01002 0.00053 0.00826 0.00106 0.00224 38 2S -0.00813 0.00213 0.00684 0.00015 0.00386 39 7 H 1S -0.01002 0.00048 0.00830 0.00108 -0.00221 40 2S -0.00811 0.00206 0.00688 0.00019 -0.00384 41 8 C 1S -0.00402 -0.00048 0.00223 -0.00586 0.00000 42 2S 0.00697 -0.00005 -0.00503 0.01176 0.00000 43 2PX 0.00133 -0.00265 -0.00617 0.01164 0.00000 44 2PY 0.00714 -0.00778 -0.00529 0.00336 -0.00001 45 2PZ 0.00001 0.00000 0.00000 -0.00001 -0.00984 46 3S 0.01067 -0.00342 -0.00625 0.01009 -0.00002 47 3PX 0.00125 -0.00084 -0.00272 0.00363 0.00000 48 3PY 0.00452 -0.00453 -0.00317 0.00100 -0.00002 49 3PZ 0.00001 -0.00001 0.00000 0.00001 -0.00631 50 4XX 0.00040 -0.00027 -0.00041 -0.00060 0.00000 51 4YY -0.00028 0.00002 0.00037 -0.00009 0.00000 52 4ZZ -0.00045 0.00039 0.00034 0.00010 0.00000 53 4XY -0.00054 -0.00007 0.00009 0.00084 0.00000 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00045 56 9 H 1S -0.00062 0.00278 0.00080 0.00277 -0.00481 57 2S -0.00314 0.00294 0.00247 -0.00037 -0.00240 58 10 H 1S -0.00064 0.00278 0.00081 0.00279 0.00481 59 2S -0.00315 0.00292 0.00249 -0.00034 0.00240 60 11 O 1S -0.00152 -0.00009 0.00021 0.00108 0.00000 61 2S 0.00358 -0.00010 -0.00081 -0.00262 0.00000 62 2PX 0.00783 -0.00232 -0.00236 -0.00464 0.00000 63 2PY -0.00380 0.00168 0.00081 0.00017 0.00000 64 2PZ 0.00000 0.00000 -0.00001 0.00000 -0.00069 65 3S 0.00069 0.00277 0.00017 -0.00592 0.00001 66 3PX 0.00305 -0.00036 -0.00070 -0.00284 0.00001 67 3PY -0.00225 0.00099 0.00075 0.00015 0.00000 68 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00027 69 4XX 0.00034 -0.00032 -0.00024 0.00062 0.00000 70 4YY 0.00023 -0.00008 -0.00001 -0.00003 0.00000 71 4ZZ 0.00002 -0.00011 -0.00002 0.00000 0.00000 72 4XY -0.00040 -0.00003 0.00012 0.00011 0.00000 73 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00018 74 4YZ 0.00000 0.00000 0.00000 0.00000 0.00013 75 12 O 1S -0.00249 -0.00287 0.00272 0.00753 0.00001 76 2S 0.00739 0.00640 -0.00656 -0.01741 -0.00003 77 2PX 0.00308 -0.00970 0.01099 0.02209 0.00000 78 2PY 0.02329 -0.01458 -0.01137 -0.00710 -0.00005 79 2PZ -0.00001 0.00006 -0.00005 -0.00005 0.02625 80 3S -0.00090 0.01307 -0.00284 -0.01965 -0.00005 81 3PX 0.00145 -0.00502 0.00558 0.01244 -0.00001 82 3PY 0.01568 -0.00970 -0.00793 -0.00386 -0.00005 83 3PZ -0.00002 0.00006 -0.00004 -0.00005 0.01983 84 4XX 0.00067 -0.00025 -0.00038 0.00040 0.00000 85 4YY 0.00153 -0.00112 -0.00056 -0.00051 0.00000 86 4ZZ -0.00022 -0.00003 0.00014 0.00041 0.00001 87 4XY 0.00079 -0.00066 0.00027 0.00112 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00026 89 4YZ 0.00001 0.00000 0.00000 0.00000 0.00117 90 13 H 1S 0.01038 -0.00782 -0.00001 0.00551 0.00004 91 2S 0.00460 -0.00540 0.00068 0.00710 0.00003 36 37 38 39 40 36 4YZ 0.00274 37 6 H 1S -0.01700 0.21974 38 2S -0.01901 0.18147 0.18453 39 7 H 1S 0.01699 -0.03506 -0.06976 0.21975 40 2S 0.01900 -0.06982 -0.08933 0.18148 0.18449 41 8 C 1S 0.00000 0.00760 0.01178 0.00759 0.01174 42 2S 0.00000 -0.02029 -0.02621 -0.02028 -0.02611 43 2PX 0.00001 -0.02733 -0.04677 -0.02726 -0.04666 44 2PY 0.00000 -0.01801 -0.05014 -0.01799 -0.05003 45 2PZ -0.00923 0.01748 0.04698 -0.01752 -0.04701 46 3S 0.00002 -0.03142 -0.04095 -0.03129 -0.04063 47 3PX 0.00000 -0.01674 -0.01781 -0.01674 -0.01778 48 3PY 0.00002 -0.01440 -0.02926 -0.01424 -0.02902 49 3PZ -0.00066 -0.00300 -0.00373 0.00294 0.00369 50 4XX 0.00000 -0.00051 -0.00318 -0.00050 -0.00317 51 4YY 0.00000 0.00277 0.00300 0.00277 0.00300 52 4ZZ 0.00000 0.00082 0.00265 0.00082 0.00263 53 4XY 0.00000 0.00283 -0.00027 0.00282 -0.00028 54 4XZ 0.00049 -0.00493 -0.00271 0.00494 0.00272 55 4YZ 0.00139 -0.00673 -0.01023 0.00673 0.01023 56 9 H 1S -0.00672 0.02526 0.05559 -0.01868 -0.02853 57 2S -0.01023 0.05489 0.09499 -0.02904 -0.04639 58 10 H 1S 0.00672 -0.01865 -0.02849 0.02526 0.05558 59 2S 0.01023 -0.02901 -0.04634 0.05490 0.09495 60 11 O 1S 0.00000 0.00348 -0.00389 0.00346 -0.00387 61 2S 0.00001 -0.00793 0.00536 -0.00786 0.00537 62 2PX 0.00001 -0.01069 -0.00055 -0.01063 -0.00050 63 2PY 0.00000 -0.00251 0.02624 -0.00253 0.02617 64 2PZ 0.00125 0.00751 -0.04782 -0.00755 0.04765 65 3S 0.00000 -0.01049 0.02512 -0.01046 0.02495 66 3PX 0.00000 -0.00511 0.00412 -0.00512 0.00407 67 3PY 0.00000 -0.00032 0.01871 -0.00033 0.01869 68 3PZ 0.00113 0.00592 -0.03530 -0.00595 0.03519 69 4XX 0.00000 -0.00083 -0.00227 -0.00083 -0.00227 70 4YY 0.00000 0.00084 -0.00127 0.00085 -0.00125 71 4ZZ 0.00000 0.00014 -0.00048 0.00014 -0.00047 72 4XY 0.00000 0.00078 -0.00027 0.00078 -0.00028 73 4XZ -0.00010 -0.00015 0.00047 0.00015 -0.00047 74 4YZ 0.00024 -0.00152 -0.00008 0.00152 0.00009 75 12 O 1S -0.00001 0.00338 -0.00463 0.00334 -0.00472 76 2S 0.00003 -0.01201 0.00484 -0.01194 0.00501 77 2PX 0.00000 0.01376 0.02026 0.01393 0.02071 78 2PY 0.00005 -0.04317 -0.08249 -0.04301 -0.08206 79 2PZ -0.02578 0.07131 0.14316 -0.07128 -0.14305 80 3S 0.00005 -0.00065 0.04141 -0.00043 0.04182 81 3PX 0.00001 0.00728 0.00853 0.00748 0.00894 82 3PY 0.00004 -0.03633 -0.05856 -0.03614 -0.05815 83 3PZ -0.02120 0.06941 0.12152 -0.06935 -0.12137 84 4XX 0.00000 -0.00178 -0.00261 -0.00180 -0.00261 85 4YY 0.00000 -0.00041 -0.00448 -0.00040 -0.00445 86 4ZZ -0.00001 -0.00018 -0.00014 -0.00021 -0.00023 87 4XY 0.00000 -0.00291 -0.00111 -0.00290 -0.00108 88 4XZ -0.00058 0.00385 0.00409 -0.00386 -0.00409 89 4YZ -0.00066 -0.00059 0.00266 0.00058 -0.00268 90 13 H 1S -0.00004 -0.01239 -0.01745 -0.01262 -0.01776 91 2S -0.00003 -0.00758 -0.01345 -0.00778 -0.01369 41 42 43 44 45 41 8 C 1S 2.05046 42 2S -0.05948 0.32339 43 2PX -0.01225 0.02608 0.35381 44 2PY 0.01205 -0.01472 0.04768 0.38220 45 2PZ -0.00001 0.00002 -0.00009 0.00006 0.43301 46 3S -0.16729 0.27008 0.04547 -0.04463 0.00001 47 3PX -0.00295 0.00387 0.12584 0.02501 -0.00004 48 3PY 0.01266 -0.02341 0.04477 0.14578 0.00008 49 3PZ -0.00003 0.00006 -0.00004 0.00008 0.17300 50 4XX -0.01450 -0.00652 -0.00392 0.01958 -0.00001 51 4YY -0.01649 -0.00355 -0.00306 -0.00129 -0.00002 52 4ZZ -0.01816 -0.00024 0.00186 -0.02138 0.00003 53 4XY -0.00006 -0.00038 0.02291 -0.00472 0.00003 54 4XZ 0.00000 -0.00001 -0.00002 0.00003 -0.00004 55 4YZ 0.00000 0.00000 0.00003 -0.00003 -0.02640 56 9 H 1S -0.05522 0.10816 -0.01065 -0.14927 0.22610 57 2S -0.00536 0.01891 -0.01732 -0.12416 0.20395 58 10 H 1S -0.05522 0.10816 -0.01038 -0.14948 -0.22596 59 2S -0.00538 0.01894 -0.01709 -0.12431 -0.20379 60 11 O 1S 0.00431 -0.00418 0.03023 -0.02103 0.00003 61 2S -0.00955 0.00944 -0.07086 0.05541 -0.00007 62 2PX -0.05146 0.10314 -0.21106 0.16272 -0.00021 63 2PY 0.04580 -0.10129 0.20133 -0.14010 0.00021 64 2PZ -0.00006 0.00012 -0.00025 0.00018 0.01191 65 3S 0.02341 -0.05265 -0.05343 0.00761 -0.00004 66 3PX -0.02114 0.04362 -0.11415 0.07088 -0.00010 67 3PY 0.02599 -0.05817 0.12101 -0.10589 0.00013 68 3PZ -0.00003 0.00007 -0.00016 0.00010 -0.01741 69 4XX -0.00381 0.00571 0.00826 0.00860 -0.00001 70 4YY -0.00492 0.00867 -0.01432 0.00324 -0.00002 71 4ZZ 0.00114 -0.00200 0.00339 -0.00172 0.00002 72 4XY 0.00583 -0.01016 0.01071 -0.00201 0.00001 73 4XZ -0.00001 0.00001 -0.00001 0.00001 0.00732 74 4YZ 0.00001 -0.00002 0.00003 -0.00001 -0.00719 75 12 O 1S -0.00547 0.01130 0.01466 0.00285 -0.00003 76 2S 0.00990 -0.02095 -0.03289 -0.00272 0.00006 77 2PX -0.01682 0.03734 0.04401 0.02366 0.00000 78 2PY -0.00936 0.01067 0.02153 0.00795 0.00005 79 2PZ 0.00005 -0.00009 -0.00011 -0.00012 -0.02238 80 3S 0.03082 -0.06074 -0.07528 -0.02475 0.00015 81 3PX -0.01494 0.03089 0.03100 0.02069 0.00004 82 3PY -0.00734 0.00966 0.02302 0.01119 0.00006 83 3PZ 0.00006 -0.00011 -0.00016 -0.00012 -0.01928 84 4XX -0.00245 0.00548 0.01057 0.00624 0.00000 85 4YY -0.00096 0.00105 -0.00195 -0.00118 0.00000 86 4ZZ -0.00095 0.00152 -0.00065 0.00052 -0.00001 87 4XY -0.00138 0.00309 0.00279 0.00073 0.00000 88 4XZ 0.00000 0.00001 0.00001 0.00001 -0.00138 89 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00258 90 13 H 1S -0.01160 0.02289 0.03546 0.01804 -0.00006 91 2S -0.01118 0.02388 0.04815 0.01775 -0.00010 46 47 48 49 50 46 3S 0.28603 47 3PX 0.00391 0.05058 48 3PY -0.01288 0.01719 0.06530 49 3PZ 0.00007 -0.00001 0.00007 0.08653 50 4XX -0.00740 -0.00151 0.00715 -0.00001 0.00232 51 4YY -0.00307 -0.00006 -0.00082 0.00000 -0.00042 52 4ZZ 0.00340 0.00010 -0.00772 0.00001 -0.00117 53 4XY 0.00312 0.00645 0.00032 0.00001 -0.00043 54 4XZ -0.00001 -0.00001 0.00001 -0.00277 0.00000 55 4YZ 0.00001 0.00001 -0.00001 -0.00706 0.00000 56 9 H 1S 0.10397 -0.00732 -0.06274 0.08094 -0.01012 57 2S 0.01727 -0.00523 -0.05112 0.05573 -0.00833 58 10 H 1S 0.10403 -0.00721 -0.06286 -0.08088 -0.01011 59 2S 0.01743 -0.00513 -0.05117 -0.05569 -0.00832 60 11 O 1S 0.03007 -0.00767 0.00262 0.00001 -0.00237 61 2S -0.07352 0.01626 -0.00584 -0.00002 0.00717 62 2PX 0.07431 -0.06455 0.04531 -0.00007 -0.00135 63 2PY -0.06837 0.10154 -0.03019 0.00011 -0.02562 64 2PZ 0.00016 -0.00006 0.00002 0.09550 0.00003 65 3S -0.14789 0.04025 -0.02626 -0.00005 -0.00042 66 3PX 0.02554 -0.03425 0.01651 -0.00004 -0.00126 67 3PY -0.03731 0.06249 -0.02557 0.00008 -0.01707 68 3PZ 0.00010 -0.00003 -0.00001 0.05889 0.00002 69 4XX 0.00523 0.00312 0.00354 0.00000 0.00025 70 4YY 0.00777 -0.00770 0.00004 -0.00001 0.00143 71 4ZZ 0.00135 0.00039 0.00061 0.00001 -0.00022 72 4XY -0.00879 0.00329 0.00047 0.00000 0.00048 73 4XZ 0.00001 0.00000 0.00000 0.00302 0.00000 74 4YZ -0.00001 0.00001 0.00000 -0.00574 0.00000 75 12 O 1S 0.02550 -0.00245 0.00770 -0.00006 -0.00157 76 2S -0.04322 0.00300 -0.01145 0.00010 0.00383 77 2PX 0.06558 0.01982 0.01672 0.00013 -0.00808 78 2PY 0.15185 0.00030 0.06120 0.00001 0.00467 79 2PZ -0.00045 -0.00003 -0.00037 -0.08173 0.00002 80 3S -0.13387 -0.00359 -0.04192 0.00025 0.00063 81 3PX 0.04173 0.01201 0.01073 0.00012 -0.00351 82 3PY 0.10095 0.00467 0.04276 0.00005 0.00262 83 3PZ -0.00045 -0.00004 -0.00033 -0.06206 0.00002 84 4XX 0.00577 0.00397 0.00304 0.00000 0.00022 85 4YY 0.01180 -0.00165 0.00368 0.00000 0.00036 86 4ZZ 0.00094 -0.00069 -0.00010 -0.00003 0.00005 87 4XY 0.00624 0.00158 0.00133 0.00001 -0.00048 88 4XZ 0.00002 0.00001 0.00000 -0.00121 0.00000 89 4YZ 0.00001 0.00000 0.00000 -0.00401 0.00000 90 13 H 1S 0.07356 0.01556 0.02652 -0.00011 -0.00166 91 2S 0.05233 0.01685 0.01948 -0.00009 -0.00165 51 52 53 54 55 51 4YY 0.00084 52 4ZZ 0.00023 0.00146 53 4XY -0.00042 0.00062 0.00223 54 4XZ 0.00000 0.00000 0.00000 0.00104 55 4YZ 0.00000 0.00000 0.00000 -0.00062 0.00274 56 9 H 1S 0.00047 0.00837 0.00129 0.00176 -0.01676 57 2S 0.00223 0.00694 0.00043 0.00401 -0.01940 58 10 H 1S 0.00050 0.00834 0.00127 -0.00179 0.01678 59 2S 0.00227 0.00690 0.00039 -0.00403 0.01940 60 11 O 1S -0.00255 0.00282 0.00736 -0.00001 0.00001 61 2S 0.00562 -0.00670 -0.01685 0.00002 -0.00002 62 2PX 0.00955 -0.01131 -0.02301 0.00003 -0.00003 63 2PY 0.01510 0.01152 0.00711 -0.00005 0.00002 64 2PZ 0.00003 -0.00006 -0.00005 -0.02663 0.02598 65 3S 0.01234 -0.00375 -0.01966 0.00002 -0.00003 66 3PX 0.00506 -0.00511 -0.01210 0.00001 -0.00001 67 3PY 0.01004 0.00807 0.00406 -0.00003 0.00002 68 3PZ 0.00003 -0.00004 -0.00004 -0.01907 0.02030 69 4XX -0.00016 -0.00038 0.00033 0.00000 0.00000 70 4YY -0.00103 -0.00043 -0.00031 0.00000 0.00000 71 4ZZ -0.00007 0.00019 0.00048 0.00000 0.00000 72 4XY -0.00043 0.00020 0.00111 0.00000 0.00000 73 4XZ 0.00000 0.00000 0.00000 0.00011 -0.00047 74 4YZ 0.00000 0.00000 0.00000 0.00100 -0.00044 75 12 O 1S -0.00013 0.00014 0.00112 0.00000 0.00000 76 2S -0.00005 -0.00071 -0.00273 0.00000 -0.00001 77 2PX 0.00205 0.00227 0.00484 0.00000 0.00001 78 2PY -0.00184 -0.00179 0.00024 0.00000 0.00000 79 2PZ 0.00000 -0.00001 -0.00002 0.00059 -0.00165 80 3S 0.00298 0.00055 -0.00637 0.00000 0.00000 81 3PX 0.00035 0.00079 0.00324 0.00000 0.00000 82 3PY -0.00105 -0.00137 -0.00003 0.00000 0.00000 83 3PZ 0.00000 -0.00001 -0.00002 -0.00046 -0.00155 84 4XX -0.00028 -0.00021 0.00066 0.00000 0.00000 85 4YY -0.00010 -0.00007 -0.00002 0.00000 0.00000 86 4ZZ -0.00013 -0.00002 0.00000 0.00000 0.00000 87 4XY 0.00001 0.00017 0.00015 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00000 -0.00015 -0.00007 89 4YZ 0.00000 0.00000 0.00000 0.00015 0.00022 90 13 H 1S 0.00011 0.00030 0.00262 0.00000 0.00000 91 2S -0.00022 0.00017 0.00321 -0.00001 0.00001 56 57 58 59 60 56 9 H 1S 0.21852 57 2S 0.18053 0.18985 58 10 H 1S -0.03339 -0.06936 0.21851 59 2S -0.06932 -0.09397 0.18049 0.18978 60 11 O 1S 0.00357 -0.00443 0.00357 -0.00441 2.07498 61 2S -0.01171 0.00457 -0.01172 0.00454 -0.17542 62 2PX -0.01526 -0.02041 -0.01526 -0.02042 -0.00427 63 2PY 0.04066 0.08582 0.04075 0.08603 -0.04511 64 2PZ -0.06717 -0.15859 0.06713 0.15844 0.00006 65 3S -0.00589 0.03873 -0.00592 0.03860 -0.24449 66 3PX -0.00611 -0.00602 -0.00611 -0.00604 -0.00516 67 3PY 0.03475 0.06143 0.03484 0.06161 -0.03251 68 3PZ -0.06217 -0.12713 0.06215 0.12704 0.00004 69 4XX -0.00142 -0.00277 -0.00141 -0.00276 -0.01875 70 4YY 0.00019 -0.00386 0.00019 -0.00387 -0.01132 71 4ZZ -0.00005 -0.00005 -0.00005 -0.00003 -0.01128 72 4XY -0.00314 -0.00099 -0.00314 -0.00100 0.00062 73 4XZ 0.00385 0.00335 -0.00384 -0.00335 0.00000 74 4YZ -0.00134 0.00184 0.00134 -0.00183 0.00000 75 12 O 1S 0.00341 -0.00392 0.00344 -0.00395 0.00213 76 2S -0.00793 0.00550 -0.00801 0.00554 -0.00293 77 2PX 0.01003 -0.00053 0.01007 -0.00026 0.00933 78 2PY 0.00052 -0.02523 0.00045 -0.02525 -0.00173 79 2PZ -0.00564 0.05177 0.00556 -0.05186 -0.00002 80 3S -0.01022 0.02555 -0.01035 0.02572 -0.01600 81 3PX 0.00498 -0.00397 0.00495 -0.00383 0.00799 82 3PY -0.00068 -0.01759 -0.00074 -0.01757 -0.00408 83 3PZ -0.00458 0.03999 0.00451 -0.04002 -0.00002 84 4XX -0.00078 -0.00223 -0.00078 -0.00223 0.00132 85 4YY 0.00082 -0.00133 0.00081 -0.00134 0.00029 86 4ZZ 0.00015 -0.00049 0.00015 -0.00053 0.00073 87 4XY 0.00102 -0.00020 0.00102 -0.00018 0.00049 88 4XZ -0.00038 0.00054 0.00038 -0.00054 0.00000 89 4YZ -0.00154 0.00047 0.00154 -0.00048 0.00000 90 13 H 1S 0.00319 -0.00835 0.00324 -0.00841 0.00420 91 2S 0.00263 -0.00741 0.00274 -0.00738 0.00304 61 62 63 64 65 61 2S 0.49745 62 2PX 0.00355 0.52160 63 2PY 0.07154 0.00970 0.66821 64 2PZ -0.00011 0.00002 0.00024 0.84314 65 3S 0.58029 0.04021 0.30737 -0.00037 0.77322 66 3PX 0.00872 0.25739 0.01224 0.00005 0.03373 67 3PY 0.05519 0.00840 0.43301 0.00022 0.20878 68 3PZ -0.00008 0.00003 0.00025 0.60463 -0.00023 69 4XX 0.00509 -0.00349 -0.00151 0.00000 0.00225 70 4YY -0.00984 -0.00148 -0.04463 -0.00002 -0.02612 71 4ZZ -0.01090 -0.00134 0.00224 0.00007 -0.01160 72 4XY -0.00120 -0.02375 -0.00148 0.00000 -0.00307 73 4XZ 0.00000 0.00003 0.00000 -0.00228 0.00000 74 4YZ 0.00000 0.00000 0.00003 -0.03030 0.00002 75 12 O 1S -0.00254 -0.00919 0.00191 0.00000 -0.01716 76 2S 0.00515 0.01982 -0.01667 -0.00002 0.02535 77 2PX -0.02047 -0.03566 0.01082 -0.00007 -0.05287 78 2PY 0.01693 0.01188 0.00615 0.00000 -0.04397 79 2PZ 0.00001 0.00010 -0.00005 0.01831 0.00028 80 3S 0.02097 0.05497 0.03888 0.00009 0.09772 81 3PX -0.01526 -0.02634 -0.01383 -0.00014 -0.04089 82 3PY 0.01619 0.01324 0.01813 -0.00001 -0.01839 83 3PZ 0.00002 0.00011 -0.00003 0.02218 0.00027 84 4XX -0.00232 -0.00502 -0.00249 -0.00001 -0.00552 85 4YY 0.00107 0.00100 -0.00289 -0.00001 -0.00483 86 4ZZ -0.00083 -0.00090 -0.00451 0.00000 -0.00256 87 4XY -0.00085 -0.00200 0.00045 0.00000 -0.00308 88 4XZ 0.00000 -0.00001 0.00000 0.00082 -0.00001 89 4YZ 0.00001 0.00001 0.00000 0.00154 0.00001 90 13 H 1S -0.00560 -0.01618 0.00621 0.00003 -0.03639 91 2S -0.00493 -0.02393 0.01336 0.00006 -0.02509 66 67 68 69 70 66 3PX 0.12881 67 3PY 0.00857 0.28339 68 3PZ 0.00005 0.00021 0.43732 69 4XX -0.00200 -0.00162 0.00000 0.00108 70 4YY -0.00140 -0.02838 -0.00002 0.00001 0.00333 71 4ZZ -0.00097 0.00127 0.00005 0.00000 0.00010 72 4XY -0.01188 -0.00095 0.00000 0.00012 0.00013 73 4XZ 0.00002 0.00000 -0.00154 0.00000 0.00000 74 4YZ 0.00000 0.00002 -0.02094 0.00000 0.00000 75 12 O 1S -0.00856 0.00397 0.00000 0.00129 0.00052 76 2S 0.01578 -0.01576 -0.00002 -0.00222 0.00035 77 2PX -0.02269 0.01124 -0.00008 0.00466 -0.00082 78 2PY -0.01686 0.01802 -0.00002 0.00279 0.00326 79 2PZ 0.00016 -0.00006 0.02103 -0.00002 -0.00001 80 3S 0.04495 0.01570 0.00006 -0.00529 -0.00477 81 3PX -0.01617 -0.00743 -0.00012 0.00299 0.00075 82 3PY -0.00825 0.02067 -0.00002 0.00213 0.00099 83 3PZ 0.00015 -0.00005 0.02211 -0.00002 -0.00001 84 4XX -0.00310 -0.00194 -0.00001 0.00046 0.00010 85 4YY -0.00125 -0.00061 -0.00001 0.00015 0.00053 86 4ZZ -0.00045 -0.00295 0.00000 0.00004 0.00029 87 4XY -0.00138 0.00064 0.00000 0.00029 -0.00002 88 4XZ 0.00000 0.00000 0.00076 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00152 0.00000 0.00000 90 13 H 1S -0.01651 0.00884 0.00002 0.00307 0.00040 91 2S -0.01800 0.01146 0.00005 0.00275 -0.00048 71 72 73 74 75 71 4ZZ 0.00043 72 4XY 0.00008 0.00146 73 4XZ 0.00000 0.00000 0.00027 74 4YZ 0.00000 0.00000 0.00007 0.00128 75 12 O 1S 0.00087 0.00048 0.00000 0.00000 2.07480 76 2S -0.00119 -0.00090 0.00000 0.00000 -0.17553 77 2PX 0.00071 0.00180 0.00000 0.00001 0.00273 78 2PY 0.00464 0.00000 0.00000 0.00000 0.04493 79 2PZ -0.00001 0.00000 -0.00058 -0.00144 0.00019 80 3S -0.00320 -0.00248 0.00001 0.00000 -0.24058 81 3PX 0.00029 0.00120 0.00000 0.00001 0.00160 82 3PY 0.00295 -0.00021 0.00000 0.00000 0.03514 83 3PZ -0.00001 -0.00001 -0.00056 -0.00146 0.00014 84 4XX 0.00005 0.00026 0.00000 0.00000 -0.02165 85 4YY 0.00035 -0.00004 0.00000 0.00000 -0.01211 86 4ZZ -0.00002 0.00001 0.00000 0.00000 -0.01109 87 4XY 0.00006 0.00007 0.00000 0.00000 -0.00198 88 4XZ 0.00000 0.00000 -0.00004 -0.00004 -0.00004 89 4YZ 0.00000 0.00000 -0.00004 -0.00004 -0.00001 90 13 H 1S 0.00154 0.00099 0.00000 0.00000 -0.03190 91 2S 0.00104 0.00129 0.00000 0.00000 0.01578 76 77 78 79 80 76 2S 0.50094 77 2PX -0.00431 0.52863 78 2PY -0.07317 0.01384 0.65289 79 2PZ -0.00034 -0.00064 -0.00069 0.83990 80 3S 0.57013 -0.04176 -0.31782 -0.00122 0.75168 81 3PX -0.00519 0.27608 -0.00269 -0.00084 -0.02581 82 3PY -0.06323 0.00919 0.42388 -0.00075 -0.22214 83 3PZ -0.00028 -0.00076 -0.00082 0.63150 -0.00082 84 4XX 0.01270 0.01191 0.00326 0.00000 0.01007 85 4YY -0.00725 0.00236 0.05024 -0.00007 -0.02614 86 4ZZ -0.01070 -0.00084 -0.00261 0.00028 -0.01083 87 4XY 0.00484 0.03341 0.00667 -0.00002 0.00097 88 4XZ 0.00008 0.00016 0.00001 0.00719 0.00006 89 4YZ 0.00003 0.00001 0.00011 0.03691 -0.00006 90 13 H 1S 0.07898 0.25929 0.18689 0.00135 0.00011 91 2S -0.03585 0.15229 0.10501 0.00078 -0.09019 81 82 83 84 85 81 3PX 0.14578 82 3PY -0.00172 0.27703 83 3PZ -0.00078 -0.00075 0.47699 84 4XX 0.00674 0.00191 -0.00001 0.00126 85 4YY 0.00048 0.03228 -0.00007 0.00027 0.00413 86 4ZZ -0.00014 -0.00139 0.00021 -0.00017 -0.00004 87 4XY 0.01730 0.00445 -0.00003 0.00095 0.00049 88 4XZ 0.00008 0.00000 0.00586 0.00001 0.00000 89 4YZ -0.00002 0.00006 0.02729 0.00000 0.00001 90 13 H 1S 0.13249 0.11875 0.00078 0.01002 0.01454 91 2S 0.07943 0.06999 0.00046 0.00443 0.00811 86 87 88 89 90 86 4ZZ 0.00041 87 4XY -0.00017 0.00235 88 4XZ 0.00000 0.00001 0.00016 89 4YZ 0.00001 0.00000 0.00022 0.00174 90 13 H 1S -0.00329 0.01927 0.00011 0.00013 0.19855 91 2S -0.00014 0.01037 0.00005 0.00006 0.09937 91 91 2S 0.06387 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.04979 2 2S -0.01262 0.31499 3 2PX 0.00000 0.00000 0.34337 4 2PY 0.00000 0.00000 0.00000 0.40687 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.42556 6 3S -0.02990 0.21829 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.07477 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.09398 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.09904 10 4XX -0.00130 -0.00217 0.00000 0.00000 0.00000 11 4YY -0.00142 -0.00078 0.00000 0.00000 0.00000 12 4ZZ -0.00144 -0.00060 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 H 1S -0.00182 0.03078 0.05007 0.05002 0.00000 17 2S -0.00115 0.01683 0.02801 0.03075 0.00000 18 3 H 1S -0.00170 0.02851 0.00044 0.03156 0.06520 19 2S -0.00066 0.01088 0.00017 0.01951 0.04306 20 4 H 1S -0.00170 0.02851 0.00044 0.03130 0.06547 21 2S -0.00066 0.01088 0.00017 0.01935 0.04323 22 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 2S 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 3S 0.00000 0.00007 0.00021 0.00001 0.00000 28 3PX 0.00000 0.00011 0.00021 -0.00002 0.00000 29 3PY 0.00000 0.00002 0.00007 -0.00001 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 32 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 35 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 2S 0.00000 -0.00001 -0.00001 0.00000 0.00000 39 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 2S 0.00000 -0.00001 -0.00001 0.00000 0.00000 41 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 2S 0.00000 -0.00006 -0.00035 -0.00001 0.00000 43 2PX 0.00000 -0.00039 -0.00153 0.00001 0.00000 44 2PY 0.00000 0.00001 -0.00005 -0.00003 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00009 46 3S 0.00009 -0.00094 -0.00433 -0.00021 0.00000 47 3PX 0.00010 -0.00032 -0.00340 -0.00003 0.00000 48 3PY -0.00001 0.00010 -0.00022 -0.00032 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00126 50 4XX 0.00000 0.00005 0.00033 0.00000 0.00000 51 4YY 0.00000 0.00000 -0.00003 0.00000 0.00000 52 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 4XY 0.00000 -0.00001 -0.00002 -0.00001 0.00000 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 9 H 1S 0.00000 -0.00001 -0.00002 0.00000 -0.00001 57 2S 0.00001 -0.00041 -0.00060 0.00020 0.00010 58 10 H 1S 0.00000 -0.00001 -0.00002 0.00000 -0.00001 59 2S 0.00001 -0.00041 -0.00060 0.00020 0.00010 60 11 O 1S 0.00000 -0.00003 -0.00058 -0.00014 0.00000 61 2S -0.00002 0.00077 0.01194 0.00331 0.00000 62 2PX -0.00025 0.01300 0.03575 0.01453 0.00000 63 2PY -0.00010 0.00522 0.01792 0.00113 0.00000 64 2PZ 0.00000 0.00000 0.00000 0.00000 0.00068 65 3S 0.00077 -0.01332 0.00890 -0.00164 0.00000 66 3PX -0.00257 0.02437 0.02770 0.01471 0.00000 67 3PY -0.00132 0.01259 0.02404 -0.00566 0.00000 68 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00338 69 4XX -0.00014 0.00192 -0.00081 0.00219 0.00000 70 4YY -0.00003 0.00079 0.00250 0.00004 0.00000 71 4ZZ 0.00000 -0.00015 -0.00017 -0.00004 0.00000 72 4XY -0.00016 0.00173 0.00287 -0.00003 0.00000 73 4XZ 0.00000 0.00000 0.00000 0.00000 0.00110 74 4YZ 0.00000 0.00000 0.00000 0.00000 0.00042 75 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 3S 0.00000 0.00000 0.00000 0.00000 0.00000 81 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 82 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 86 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.24899 7 3PX 0.00000 0.05415 8 3PY 0.00000 0.00000 0.06975 9 3PZ 0.00000 0.00000 0.00000 0.07750 10 4XX -0.00279 0.00000 0.00000 0.00000 0.00251 11 4YY -0.00012 0.00000 0.00000 0.00000 -0.00015 12 4ZZ 0.00145 0.00000 0.00000 0.00000 -0.00045 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 H 1S 0.03686 0.03225 0.02893 0.00000 0.00149 17 2S 0.02011 0.02771 0.02849 0.00000 0.00241 18 3 H 1S 0.03754 0.00010 0.01930 0.03514 -0.00117 19 2S 0.01594 -0.00017 0.01696 0.03168 -0.00313 20 4 H 1S 0.03754 0.00010 0.01915 0.03529 -0.00117 21 2S 0.01594 -0.00017 0.01683 0.03181 -0.00313 22 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 2S 0.00004 0.00009 0.00000 0.00000 0.00000 24 2PX 0.00014 0.00020 0.00002 0.00000 0.00000 25 2PY 0.00001 0.00001 0.00000 0.00000 0.00000 26 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 3S 0.00070 0.00128 0.00002 0.00000 0.00001 28 3PX 0.00102 0.00085 -0.00005 0.00000 -0.00003 29 3PY 0.00016 0.00021 -0.00003 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 -0.00009 0.00000 31 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 32 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 35 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 6 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 38 2S -0.00012 -0.00002 -0.00001 0.00005 0.00000 39 7 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 40 2S -0.00012 -0.00002 -0.00001 0.00005 0.00000 41 8 C 1S 0.00007 0.00019 0.00001 0.00000 0.00000 42 2S -0.00073 -0.00211 -0.00016 0.00000 0.00004 43 2PX -0.00381 -0.00537 0.00018 0.00000 0.00028 44 2PY 0.00015 -0.00033 -0.00043 0.00000 0.00000 45 2PZ 0.00000 0.00000 0.00000 -0.00143 0.00000 46 3S -0.00090 -0.00637 -0.00062 0.00000 0.00010 47 3PX -0.00168 -0.00375 0.00014 0.00000 0.00083 48 3PY 0.00046 -0.00037 -0.00074 0.00000 -0.00002 49 3PZ 0.00000 0.00000 0.00000 -0.00249 0.00000 50 4XX 0.00029 0.00069 0.00003 0.00000 0.00003 51 4YY -0.00015 -0.00034 0.00001 0.00000 0.00000 52 4ZZ -0.00003 0.00011 -0.00001 0.00000 0.00000 53 4XY -0.00004 -0.00006 -0.00006 0.00000 0.00000 54 4XZ 0.00000 0.00000 0.00000 0.00012 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 56 9 H 1S -0.00040 -0.00002 -0.00015 -0.00054 0.00000 57 2S -0.00219 -0.00028 0.00014 -0.00176 -0.00012 58 10 H 1S -0.00039 -0.00002 -0.00016 -0.00053 0.00000 59 2S -0.00218 -0.00028 0.00013 -0.00175 -0.00012 60 11 O 1S 0.00096 -0.00002 -0.00010 0.00000 -0.00006 61 2S -0.01453 0.00027 0.00097 0.00000 0.00177 62 2PX 0.01051 0.00667 0.00457 0.00000 0.00147 63 2PY 0.00510 0.00558 -0.00044 0.00000 0.00377 64 2PZ 0.00000 0.00000 0.00000 0.00877 0.00000 65 3S -0.05815 -0.00755 -0.00256 0.00000 0.00076 66 3PX 0.01948 0.00275 0.00533 0.00000 0.00136 67 3PY 0.01228 0.00860 -0.00390 0.00000 0.00525 68 3PZ 0.00000 0.00000 0.00000 0.01920 0.00000 69 4XX 0.00205 -0.00082 0.00105 0.00000 0.00008 70 4YY 0.00158 0.00179 -0.00016 0.00000 0.00038 71 4ZZ -0.00005 0.00008 0.00003 0.00000 -0.00003 72 4XY 0.00068 0.00020 0.00012 0.00000 0.00000 73 4XZ 0.00000 0.00000 0.00000 0.00052 0.00000 74 4YZ 0.00000 0.00000 0.00000 0.00033 0.00000 75 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 3S 0.00000 -0.00001 0.00000 0.00000 0.00000 81 3PX -0.00001 -0.00003 0.00000 0.00000 0.00000 82 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 86 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00064 12 4ZZ 0.00009 0.00145 13 4XY 0.00000 0.00000 0.00262 14 4XZ 0.00000 0.00000 0.00000 0.00119 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00210 16 2 H 1S 0.00045 -0.00084 0.00500 0.00000 0.00000 17 2S 0.00018 -0.00225 0.00099 0.00000 0.00000 18 3 H 1S 0.00018 0.00268 0.00002 0.00025 0.00411 19 2S 0.00064 0.00273 0.00002 0.00010 0.00109 20 4 H 1S 0.00016 0.00271 0.00002 0.00025 0.00410 21 2S 0.00061 0.00276 0.00002 0.00010 0.00109 22 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 2S 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 3S 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 32 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 35 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 2S 0.00000 0.00000 0.00000 0.00000 0.00000 39 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 2S 0.00000 0.00000 0.00000 0.00000 0.00000 41 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 2S 0.00000 0.00000 0.00001 0.00000 0.00000 43 2PX -0.00002 0.00000 0.00003 0.00000 0.00000 44 2PY 0.00000 0.00000 -0.00002 0.00000 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 46 3S -0.00004 -0.00001 0.00005 0.00000 0.00000 47 3PX -0.00032 -0.00004 0.00007 0.00000 0.00000 48 3PY -0.00001 0.00001 -0.00009 0.00000 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00019 -0.00001 50 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 51 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 52 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 54 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00006 0.00002 -0.00002 -0.00008 0.00003 58 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 2S 0.00006 0.00002 -0.00002 -0.00008 0.00003 60 11 O 1S 0.00000 0.00000 -0.00011 0.00000 0.00000 61 2S 0.00012 -0.00017 0.00224 0.00000 0.00000 62 2PX 0.00015 -0.00041 0.00394 0.00000 0.00000 63 2PY -0.00014 -0.00017 -0.00022 0.00000 0.00000 64 2PZ 0.00000 0.00000 0.00000 0.00230 0.00093 65 3S 0.00150 -0.00059 0.00245 0.00000 0.00000 66 3PX 0.00016 -0.00178 0.00136 0.00000 0.00000 67 3PY -0.00103 -0.00117 0.00023 0.00000 0.00000 68 3PZ 0.00000 0.00000 0.00000 0.00391 0.00175 69 4XX 0.00002 -0.00005 -0.00006 0.00000 0.00000 70 4YY -0.00005 -0.00002 -0.00001 0.00000 0.00000 71 4ZZ 0.00000 0.00001 -0.00002 0.00000 0.00000 72 4XY 0.00000 -0.00001 0.00009 0.00000 0.00000 73 4XZ 0.00000 0.00000 0.00000 -0.00001 -0.00006 74 4YZ 0.00000 0.00000 0.00000 0.00015 0.00001 75 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 3S 0.00000 0.00000 0.00000 0.00000 0.00000 81 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 82 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 86 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.21611 17 2S 0.10457 0.12868 18 3 H 1S -0.00046 -0.00653 0.21665 19 2S -0.00734 -0.01969 0.11734 0.17872 20 4 H 1S -0.00046 -0.00653 -0.00057 -0.00940 0.21665 21 2S -0.00733 -0.01969 -0.00940 -0.03242 0.11734 22 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 2S 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PX 0.00000 -0.00001 0.00000 -0.00001 0.00000 25 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 3S 0.00000 -0.00004 0.00000 -0.00015 0.00000 28 3PX 0.00000 -0.00020 0.00001 0.00009 0.00001 29 3PY 0.00000 0.00000 0.00000 -0.00007 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00009 0.00000 31 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 32 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 35 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 2S 0.00000 0.00001 0.00000 -0.00004 0.00000 39 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 2S 0.00000 0.00001 0.00000 0.00004 0.00000 41 8 C 1S 0.00000 -0.00001 0.00000 0.00001 0.00000 42 2S 0.00000 0.00019 -0.00001 -0.00039 -0.00001 43 2PX 0.00000 0.00066 -0.00002 -0.00069 -0.00002 44 2PY 0.00000 0.00003 0.00000 0.00014 0.00000 45 2PZ 0.00000 0.00000 -0.00001 0.00016 -0.00001 46 3S 0.00017 0.00170 -0.00040 -0.00205 -0.00040 47 3PX 0.00029 0.00277 -0.00033 -0.00234 -0.00033 48 3PY 0.00003 0.00003 -0.00005 0.00018 -0.00005 49 3PZ 0.00000 0.00000 -0.00052 -0.00182 -0.00052 50 4XX 0.00000 -0.00002 0.00000 -0.00013 0.00000 51 4YY 0.00000 0.00000 0.00000 0.00006 0.00000 52 4ZZ 0.00000 0.00000 0.00000 0.00002 0.00000 53 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 54 4XZ 0.00000 0.00000 0.00000 -0.00007 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 56 9 H 1S 0.00000 0.00001 0.00000 -0.00015 0.00000 57 2S -0.00001 -0.00012 -0.00014 -0.00232 0.00106 58 10 H 1S 0.00000 0.00001 0.00000 0.00116 0.00000 59 2S -0.00001 -0.00012 0.00106 0.01107 -0.00014 60 11 O 1S 0.00000 0.00013 0.00000 -0.00006 0.00000 61 2S -0.00008 -0.00183 -0.00002 0.00059 -0.00002 62 2PX -0.00020 -0.00387 -0.00005 -0.00119 -0.00005 63 2PY -0.00001 -0.00008 -0.00010 -0.00330 -0.00010 64 2PZ 0.00000 0.00000 -0.00012 -0.00391 -0.00012 65 3S -0.00304 -0.01098 0.00002 0.00906 0.00002 66 3PX -0.00315 -0.01134 -0.00069 -0.00305 -0.00068 67 3PY -0.00013 -0.00037 -0.00243 -0.01266 -0.00241 68 3PZ 0.00000 0.00000 -0.00316 -0.01686 -0.00317 69 4XX 0.00022 0.00075 -0.00001 -0.00024 -0.00001 70 4YY 0.00000 0.00012 -0.00001 -0.00049 -0.00001 71 4ZZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 72 4XY 0.00001 0.00002 0.00004 0.00004 0.00004 73 4XZ 0.00000 0.00000 0.00003 0.00009 0.00004 74 4YZ 0.00000 0.00000 0.00000 -0.00009 0.00000 75 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 3S 0.00000 0.00000 0.00000 0.00000 0.00000 81 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 82 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 86 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 2S 0.17871 22 5 C 1S 0.00000 2.04991 23 2S 0.00000 -0.01285 0.32199 24 2PX -0.00001 0.00000 0.00000 0.34799 25 2PY 0.00000 0.00000 0.00000 0.00000 0.38319 26 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 3S -0.00015 -0.03041 0.21360 0.00000 0.00000 28 3PX 0.00008 0.00000 0.00000 0.08111 0.00000 29 3PY -0.00006 0.00000 0.00000 0.00000 0.08299 30 3PZ 0.00009 0.00000 0.00000 0.00000 0.00000 31 4XX 0.00000 -0.00115 -0.00480 0.00000 0.00000 32 4YY 0.00000 -0.00132 -0.00229 0.00000 0.00000 33 4ZZ 0.00000 -0.00143 -0.00016 0.00000 0.00000 34 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 35 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 6 H 1S 0.00000 -0.00173 0.02897 -0.00003 0.03193 38 2S 0.00004 -0.00059 0.00974 -0.00004 0.01957 39 7 H 1S 0.00000 -0.00173 0.02896 -0.00003 0.03182 40 2S -0.00004 -0.00058 0.00972 -0.00004 0.01950 41 8 C 1S 0.00001 0.00000 -0.00019 -0.00088 -0.00047 42 2S -0.00039 -0.00019 0.00512 0.01871 0.00997 43 2PX -0.00069 -0.00088 0.01839 0.03229 0.02672 44 2PY 0.00013 -0.00047 0.00994 0.02644 0.00388 45 2PZ 0.00017 0.00000 0.00000 0.00000 0.00000 46 3S -0.00205 -0.00039 0.01019 0.01212 0.01332 47 3PX -0.00233 -0.00064 0.01153 0.00688 0.01333 48 3PY 0.00018 -0.00090 0.01166 0.01111 -0.00353 49 3PZ -0.00183 0.00000 0.00000 0.00000 0.00000 50 4XX -0.00013 -0.00005 0.00122 0.00007 0.00129 51 4YY 0.00006 0.00000 0.00000 -0.00046 -0.00033 52 4ZZ 0.00002 0.00000 -0.00027 -0.00043 -0.00027 53 4XY 0.00000 -0.00009 0.00169 0.00204 0.00024 54 4XZ -0.00007 0.00000 0.00000 0.00000 0.00000 55 4YZ 0.00002 0.00000 0.00000 0.00000 0.00000 56 9 H 1S 0.00116 0.00000 -0.00015 -0.00024 -0.00020 57 2S 0.01109 0.00015 -0.00270 -0.00298 -0.00375 58 10 H 1S -0.00015 0.00000 -0.00015 -0.00024 -0.00020 59 2S -0.00231 0.00015 -0.00271 -0.00297 -0.00376 60 11 O 1S -0.00006 0.00000 0.00000 0.00000 0.00000 61 2S 0.00060 0.00000 -0.00002 -0.00009 0.00000 62 2PX -0.00119 0.00000 -0.00007 -0.00023 0.00000 63 2PY -0.00328 0.00000 0.00000 0.00000 0.00000 64 2PZ -0.00394 0.00000 0.00000 0.00000 0.00000 65 3S 0.00905 0.00004 -0.00163 -0.00287 0.00000 66 3PX -0.00304 0.00010 -0.00253 -0.00310 0.00001 67 3PY -0.01257 0.00000 0.00000 0.00001 0.00017 68 3PZ -0.01696 0.00000 0.00000 0.00000 0.00000 69 4XX -0.00024 0.00000 0.00006 0.00025 0.00000 70 4YY -0.00049 0.00000 0.00000 -0.00001 0.00000 71 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 72 4XY 0.00004 0.00000 0.00000 0.00000 0.00000 73 4XZ 0.00009 0.00000 0.00000 0.00000 0.00000 74 4YZ -0.00009 0.00000 0.00000 0.00000 0.00000 75 12 O 1S 0.00000 0.00000 -0.00003 -0.00042 -0.00024 76 2S 0.00000 -0.00002 0.00072 0.00838 0.00548 77 2PX 0.00000 -0.00019 0.00992 0.02080 0.01787 78 2PY 0.00000 -0.00012 0.00722 0.02137 0.00694 79 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 3S 0.00000 0.00096 -0.01373 0.01121 -0.00098 81 3PX 0.00000 -0.00193 0.01826 0.01593 0.01973 82 3PY 0.00000 -0.00149 0.01593 0.02944 0.00110 83 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XX 0.00000 -0.00007 0.00076 -0.00171 0.00180 85 4YY 0.00000 -0.00008 0.00150 0.00366 0.00038 86 4ZZ 0.00000 0.00000 -0.00011 -0.00024 -0.00006 87 4XY 0.00000 -0.00018 0.00193 0.00209 0.00041 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 H 1S 0.00000 0.00000 -0.00031 -0.00144 -0.00005 91 2S 0.00000 0.00010 -0.00099 -0.00816 -0.00005 26 27 28 29 30 26 2PZ 0.43343 27 3S 0.00000 0.25730 28 3PX 0.00000 0.00000 0.06802 29 3PY 0.00000 0.00000 0.00000 0.06508 30 3PZ 0.09505 0.00000 0.00000 0.00000 0.07792 31 4XX 0.00000 -0.00521 0.00000 0.00000 0.00000 32 4YY 0.00000 -0.00123 0.00000 0.00000 0.00000 33 4ZZ 0.00000 0.00231 0.00000 0.00000 0.00000 34 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 35 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 6 H 1S 0.06675 0.03843 -0.00003 0.01893 0.03324 38 2S 0.04480 0.01571 -0.00002 0.01727 0.02861 39 7 H 1S 0.06687 0.03840 -0.00003 0.01885 0.03331 40 2S 0.04489 0.01564 -0.00002 0.01721 0.02870 41 8 C 1S 0.00000 -0.00045 -0.00074 -0.00096 0.00000 42 2S 0.00000 0.00942 0.01191 0.01151 0.00000 43 2PX 0.00000 0.01548 0.00814 0.01321 0.00000 44 2PY 0.00000 0.01315 0.01424 -0.00348 0.00000 45 2PZ 0.00058 0.00000 0.00000 0.00000 0.00141 46 3S 0.00000 0.00773 -0.00241 0.01213 0.00000 47 3PX 0.00000 0.00557 -0.00092 0.00821 0.00000 48 3PY 0.00000 0.01279 0.00677 -0.00746 0.00000 49 3PZ 0.00171 0.00000 0.00000 0.00000 -0.00490 50 4XX 0.00000 0.00253 0.00012 0.00115 0.00000 51 4YY 0.00000 -0.00059 -0.00020 -0.00069 0.00000 52 4ZZ 0.00000 -0.00118 -0.00084 -0.00065 0.00000 53 4XY 0.00000 0.00084 0.00019 -0.00005 0.00000 54 4XZ 0.00091 0.00000 0.00000 0.00000 0.00071 55 4YZ 0.00058 0.00000 0.00000 0.00000 0.00006 56 9 H 1S -0.00011 -0.00219 -0.00200 -0.00189 0.00018 57 2S -0.00212 -0.00940 -0.00420 -0.00802 0.00072 58 10 H 1S -0.00011 -0.00219 -0.00200 -0.00190 0.00018 59 2S -0.00212 -0.00943 -0.00419 -0.00807 0.00071 60 11 O 1S 0.00000 0.00009 -0.00004 0.00000 0.00000 61 2S 0.00000 -0.00118 0.00022 0.00000 0.00000 62 2PX 0.00000 -0.00218 -0.00171 0.00001 0.00000 63 2PY 0.00000 0.00001 -0.00001 0.00082 0.00000 64 2PZ -0.00001 0.00000 0.00000 0.00000 -0.00140 65 3S 0.00000 -0.01235 0.00172 0.00003 0.00000 66 3PX 0.00000 -0.00928 -0.00353 0.00002 0.00000 67 3PY 0.00000 0.00006 -0.00001 0.00390 0.00000 68 3PZ -0.00036 0.00000 0.00000 0.00000 -0.00664 69 4XX 0.00000 0.00040 0.00072 0.00000 0.00000 70 4YY 0.00000 0.00029 -0.00035 0.00000 0.00000 71 4ZZ 0.00000 0.00003 -0.00011 0.00000 0.00000 72 4XY 0.00000 0.00000 0.00000 -0.00005 0.00000 73 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 74 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 12 O 1S 0.00000 0.00084 0.00047 0.00000 0.00000 76 2S 0.00000 -0.01314 -0.00475 -0.00004 0.00000 77 2PX 0.00000 0.00729 0.00227 0.00484 0.00000 78 2PY 0.00000 0.00212 0.01520 -0.00028 0.00000 79 2PZ -0.00006 0.00000 0.00000 0.00000 0.00925 80 3S 0.00000 -0.04950 -0.02281 -0.00646 0.00000 81 3PX 0.00000 0.01035 -0.00152 0.00513 0.00000 82 3PY 0.00000 0.00258 0.02526 -0.00272 0.00000 83 3PZ -0.00611 0.00000 0.00000 0.00000 0.02088 84 4XX 0.00000 0.00058 -0.00126 0.00103 0.00000 85 4YY 0.00000 0.00126 0.00417 -0.00024 0.00000 86 4ZZ 0.00000 0.00027 -0.00010 0.00021 0.00000 87 4XY 0.00000 0.00078 0.00007 -0.00001 0.00000 88 4XZ 0.00073 0.00000 0.00000 0.00000 0.00021 89 4YZ 0.00063 0.00000 0.00000 0.00000 0.00058 90 13 H 1S 0.00000 -0.00395 -0.00060 -0.00045 0.00000 91 2S 0.00000 -0.00206 -0.00431 0.00007 0.00000 31 32 33 34 35 31 4XX 0.00214 32 4YY -0.00013 0.00084 33 4ZZ -0.00037 0.00007 0.00143 34 4XY 0.00000 0.00000 0.00000 0.00219 35 4XZ 0.00000 0.00000 0.00000 0.00000 0.00102 36 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 6 H 1S -0.00114 0.00012 0.00274 0.00000 0.00001 38 2S -0.00282 0.00080 0.00274 0.00000 0.00000 39 7 H 1S -0.00114 0.00011 0.00276 0.00000 0.00001 40 2S -0.00282 0.00077 0.00276 0.00000 0.00000 41 8 C 1S -0.00006 0.00000 0.00000 -0.00009 0.00000 42 2S 0.00122 -0.00001 -0.00026 0.00171 0.00000 43 2PX 0.00023 -0.00045 -0.00045 0.00209 0.00000 44 2PY 0.00136 -0.00034 -0.00027 0.00025 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00090 46 3S 0.00283 -0.00079 -0.00125 0.00079 0.00000 47 3PX 0.00036 -0.00031 -0.00087 0.00017 0.00000 48 3PY 0.00132 -0.00073 -0.00070 -0.00003 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00074 50 4XX 0.00007 -0.00006 -0.00003 -0.00014 0.00000 51 4YY -0.00006 0.00000 0.00001 -0.00001 0.00000 52 4ZZ -0.00003 0.00001 0.00001 0.00001 0.00000 53 4XY -0.00012 -0.00001 0.00001 0.00012 0.00000 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00005 56 9 H 1S 0.00000 0.00002 0.00000 0.00003 0.00003 57 2S -0.00027 0.00028 0.00019 -0.00002 0.00006 58 10 H 1S 0.00000 0.00002 0.00000 0.00003 0.00003 59 2S -0.00027 0.00028 0.00019 -0.00001 0.00006 60 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 2S 0.00001 0.00000 0.00000 0.00000 0.00000 62 2PX 0.00003 0.00000 0.00000 0.00000 0.00000 63 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 3S 0.00003 0.00003 0.00000 0.00000 0.00000 66 3PX 0.00039 -0.00002 -0.00003 0.00000 0.00000 67 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 69 4XX 0.00001 0.00000 0.00000 0.00000 0.00000 70 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 71 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 12 O 1S -0.00003 -0.00002 0.00000 -0.00012 0.00000 76 2S 0.00095 0.00058 -0.00015 0.00257 0.00000 77 2PX -0.00032 0.00121 -0.00030 0.00350 0.00000 78 2PY 0.00333 -0.00059 -0.00025 0.00073 0.00000 79 2PZ 0.00000 0.00000 0.00000 0.00000 0.00169 80 3S -0.00023 0.00294 -0.00046 0.00266 0.00000 81 3PX -0.00036 0.00184 -0.00148 0.00120 0.00000 82 3PY 0.00532 -0.00146 -0.00168 0.00008 0.00000 83 3PZ 0.00000 0.00000 0.00000 0.00000 0.00307 84 4XX 0.00010 -0.00007 -0.00003 -0.00009 0.00000 85 4YY 0.00042 -0.00007 -0.00003 0.00006 0.00000 86 4ZZ -0.00002 0.00000 0.00001 -0.00004 0.00000 87 4XY -0.00018 0.00008 -0.00002 0.00020 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00004 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00018 90 13 H 1S 0.00037 -0.00004 0.00000 -0.00006 0.00000 91 2S 0.00079 -0.00055 0.00007 -0.00016 0.00000 36 37 38 39 40 36 4YZ 0.00274 37 6 H 1S 0.00468 0.21974 38 2S 0.00128 0.11946 0.18453 39 7 H 1S 0.00467 -0.00065 -0.01044 0.21975 40 2S 0.00127 -0.01044 -0.03594 0.11947 0.18449 41 8 C 1S 0.00000 0.00000 0.00016 0.00000 0.00016 42 2S 0.00000 -0.00015 -0.00279 -0.00015 -0.00278 43 2PX 0.00000 -0.00025 -0.00300 -0.00025 -0.00300 44 2PY 0.00000 -0.00020 -0.00390 -0.00020 -0.00389 45 2PZ 0.00058 -0.00011 -0.00215 -0.00011 -0.00216 46 3S 0.00000 -0.00225 -0.01051 -0.00224 -0.01043 47 3PX 0.00000 -0.00186 -0.00432 -0.00186 -0.00432 48 3PY 0.00000 -0.00194 -0.00860 -0.00191 -0.00852 49 3PZ 0.00005 0.00024 0.00065 0.00023 0.00064 50 4XX 0.00000 0.00000 -0.00028 0.00000 -0.00028 51 4YY 0.00000 0.00002 0.00029 0.00002 0.00029 52 4ZZ 0.00000 0.00000 0.00021 0.00000 0.00021 53 4XY 0.00000 0.00003 -0.00001 0.00003 -0.00001 54 4XZ -0.00006 0.00003 0.00007 0.00003 0.00007 55 4YZ -0.00006 0.00005 0.00031 0.00005 0.00031 56 9 H 1S 0.00004 0.00000 0.00046 -0.00001 -0.00102 57 2S 0.00031 0.00045 0.00637 -0.00104 -0.00773 58 10 H 1S 0.00004 -0.00001 -0.00102 0.00000 0.00046 59 2S 0.00031 -0.00104 -0.00772 0.00045 0.00637 60 11 O 1S 0.00000 0.00000 -0.00001 0.00000 -0.00001 61 2S 0.00000 0.00000 0.00011 0.00000 0.00011 62 2PX 0.00000 0.00000 -0.00001 0.00000 -0.00001 63 2PY 0.00000 0.00000 0.00014 0.00000 0.00014 64 2PZ 0.00000 0.00000 0.00035 0.00000 0.00034 65 3S 0.00000 -0.00008 0.00208 -0.00008 0.00206 66 3PX 0.00000 -0.00013 0.00059 -0.00013 0.00058 67 3PY 0.00000 0.00000 0.00073 0.00000 0.00072 68 3PZ 0.00000 -0.00005 0.00190 -0.00005 0.00190 69 4XX 0.00000 0.00000 -0.00011 0.00000 -0.00011 70 4YY 0.00000 0.00000 -0.00003 0.00000 -0.00003 71 4ZZ 0.00000 0.00000 -0.00001 0.00000 -0.00001 72 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XZ 0.00000 0.00000 -0.00001 0.00000 -0.00001 74 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 12 O 1S 0.00000 0.00000 -0.00004 0.00000 -0.00005 76 2S 0.00000 -0.00002 0.00033 -0.00002 0.00034 77 2PX 0.00000 -0.00003 -0.00061 -0.00003 -0.00062 78 2PY 0.00000 -0.00012 -0.00339 -0.00012 -0.00337 79 2PZ 0.00132 -0.00011 -0.00339 -0.00011 -0.00340 80 3S 0.00000 -0.00002 0.00804 -0.00002 0.00812 81 3PX 0.00000 -0.00043 -0.00136 -0.00045 -0.00143 82 3PY 0.00000 -0.00297 -0.01285 -0.00295 -0.01275 83 3PZ 0.00263 -0.00328 -0.01539 -0.00329 -0.01542 84 4XX 0.00000 -0.00001 -0.00024 -0.00001 -0.00024 85 4YY 0.00000 0.00000 -0.00049 0.00000 -0.00049 86 4ZZ 0.00000 0.00000 -0.00001 0.00000 -0.00002 87 4XY 0.00000 0.00003 0.00005 0.00003 0.00005 88 4XZ -0.00009 0.00003 0.00010 0.00003 0.00010 89 4YZ 0.00005 0.00001 -0.00009 0.00001 -0.00009 90 13 H 1S 0.00000 -0.00002 -0.00087 -0.00002 -0.00089 91 2S 0.00000 -0.00038 -0.00275 -0.00039 -0.00281 41 42 43 44 45 41 8 C 1S 2.05046 42 2S -0.01303 0.32339 43 2PX 0.00000 0.00000 0.35381 44 2PY 0.00000 0.00000 0.00000 0.38220 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.43301 46 3S -0.03083 0.21938 0.00000 0.00000 0.00000 47 3PX 0.00000 0.00000 0.07170 0.00000 0.00000 48 3PY 0.00000 0.00000 0.00000 0.08306 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.09856 50 4XX -0.00115 -0.00463 0.00000 0.00000 0.00000 51 4YY -0.00130 -0.00252 0.00000 0.00000 0.00000 52 4ZZ -0.00144 -0.00017 0.00000 0.00000 0.00000 53 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 9 H 1S -0.00171 0.02875 0.00001 0.03188 0.06591 57 2S -0.00049 0.00889 0.00001 0.01948 0.04368 58 10 H 1S -0.00171 0.02875 0.00000 0.03197 0.06582 59 2S -0.00049 0.00891 0.00001 0.01953 0.04361 60 11 O 1S 0.00000 -0.00003 -0.00046 -0.00025 0.00000 61 2S -0.00002 0.00086 0.00893 0.00543 0.00000 62 2PX -0.00020 0.00998 0.02166 0.01852 0.00000 63 2PY -0.00014 0.00762 0.02291 0.00629 0.00000 64 2PZ 0.00000 0.00000 0.00000 0.00000 0.00052 65 3S 0.00096 -0.01412 0.01162 0.00129 0.00000 66 3PX -0.00180 0.01670 0.01494 0.01816 0.00000 67 3PY -0.00172 0.01733 0.03101 0.00009 0.00000 68 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00346 69 4XX -0.00009 0.00120 -0.00141 0.00207 0.00000 70 4YY -0.00007 0.00136 0.00322 0.00022 0.00000 71 4ZZ 0.00000 -0.00015 -0.00032 -0.00013 0.00000 72 4XY -0.00018 0.00186 0.00211 0.00021 0.00000 73 4XZ 0.00000 0.00000 0.00000 0.00000 0.00088 74 4YZ 0.00000 0.00000 0.00000 0.00000 0.00067 75 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 -0.00002 -0.00009 0.00000 0.00000 77 2PX 0.00000 -0.00008 -0.00024 0.00000 0.00000 78 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 80 3S 0.00005 -0.00166 -0.00322 0.00001 0.00000 81 3PX 0.00010 -0.00260 -0.00362 0.00003 0.00000 82 3PY 0.00000 0.00001 0.00004 0.00021 0.00000 83 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00035 84 4XX 0.00000 0.00006 0.00027 0.00000 0.00000 85 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 86 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S -0.00001 0.00021 0.00060 0.00004 0.00000 46 47 48 49 50 46 3S 0.28603 47 3PX 0.00000 0.05058 48 3PY 0.00000 0.00000 0.06530 49 3PZ 0.00000 0.00000 0.00000 0.08653 50 4XX -0.00466 0.00000 0.00000 0.00000 0.00232 51 4YY -0.00194 0.00000 0.00000 0.00000 -0.00014 52 4ZZ 0.00214 0.00000 0.00000 0.00000 -0.00039 53 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 9 H 1S 0.03868 0.00001 0.01906 0.03356 -0.00115 57 2S 0.01207 0.00001 0.01766 0.02628 -0.00289 58 10 H 1S 0.03870 0.00000 0.01912 0.03351 -0.00115 59 2S 0.01218 0.00000 0.01770 0.02624 -0.00289 60 11 O 1S 0.00111 0.00048 0.00013 0.00000 -0.00003 61 2S -0.01618 -0.00527 -0.00147 0.00000 0.00097 62 2PX 0.00761 0.00230 0.00542 0.00000 -0.00015 63 2PY 0.00545 0.01216 -0.00076 0.00000 0.00377 64 2PZ 0.00000 0.00000 0.00000 0.01130 0.00000 65 3S -0.06766 -0.01963 -0.00996 0.00000 -0.00011 66 3PX 0.00984 -0.00117 0.00528 0.00000 -0.00032 67 3PY 0.01119 0.01997 -0.00502 0.00000 0.00578 68 3PZ 0.00000 0.00000 0.00000 0.02622 0.00000 69 4XX 0.00154 -0.00087 0.00116 0.00000 0.00004 70 4YY 0.00210 0.00297 0.00001 0.00000 0.00040 71 4ZZ 0.00031 -0.00013 0.00016 0.00000 -0.00002 72 4XY 0.00072 0.00007 0.00001 0.00000 -0.00011 73 4XZ 0.00000 0.00000 0.00000 0.00037 0.00000 74 4YZ 0.00000 0.00000 0.00000 0.00054 0.00000 75 12 O 1S 0.00011 -0.00004 0.00000 0.00000 0.00000 76 2S -0.00150 0.00033 0.00002 0.00000 0.00001 77 2PX -0.00217 -0.00173 0.00002 0.00000 0.00003 78 2PY 0.00006 0.00000 0.00110 0.00000 0.00000 79 2PZ 0.00000 0.00000 0.00000 -0.00148 0.00000 80 3S -0.01612 -0.00098 0.00014 0.00000 0.00003 81 3PX -0.00898 -0.00443 0.00006 0.00000 0.00046 82 3PY 0.00027 0.00003 0.00501 0.00000 0.00001 83 3PZ 0.00000 0.00000 0.00000 -0.00727 0.00000 84 4XX 0.00049 0.00082 -0.00001 0.00000 0.00001 85 4YY 0.00046 -0.00019 0.00000 0.00000 0.00000 86 4ZZ 0.00004 -0.00008 0.00000 0.00000 0.00000 87 4XY -0.00001 0.00000 -0.00006 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00005 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 H 1S 0.00033 0.00028 0.00008 0.00000 0.00000 91 2S 0.00250 0.00194 0.00036 0.00000 -0.00002 51 52 53 54 55 51 4YY 0.00084 52 4ZZ 0.00008 0.00146 53 4XY 0.00000 0.00000 0.00223 54 4XZ 0.00000 0.00000 0.00000 0.00104 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00274 56 9 H 1S 0.00011 0.00276 0.00000 0.00000 0.00461 57 2S 0.00084 0.00277 0.00000 0.00000 0.00130 58 10 H 1S 0.00012 0.00275 0.00000 0.00000 0.00461 59 2S 0.00085 0.00276 0.00000 0.00000 0.00131 60 11 O 1S -0.00002 0.00000 -0.00013 0.00000 0.00000 61 2S 0.00051 -0.00016 0.00254 0.00000 0.00000 62 2PX 0.00120 -0.00033 0.00376 0.00000 0.00000 63 2PY -0.00057 -0.00026 0.00072 0.00000 0.00000 64 2PZ 0.00000 0.00000 0.00000 0.00179 0.00136 65 3S 0.00279 -0.00062 0.00266 0.00000 0.00000 66 3PX 0.00188 -0.00139 0.00119 0.00000 0.00000 67 3PY -0.00146 -0.00170 0.00006 0.00000 0.00000 68 3PZ 0.00000 0.00000 0.00000 0.00302 0.00250 69 4XX -0.00005 -0.00003 -0.00008 0.00000 0.00000 70 4YY -0.00007 -0.00003 0.00003 0.00000 0.00000 71 4ZZ 0.00000 0.00001 -0.00004 0.00000 0.00000 72 4XY 0.00005 -0.00002 0.00019 0.00000 0.00000 73 4XZ 0.00000 0.00000 0.00000 -0.00002 -0.00007 74 4YZ 0.00000 0.00000 0.00000 0.00016 0.00003 75 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 3S 0.00004 0.00001 0.00000 0.00000 0.00000 81 3PX -0.00001 -0.00003 0.00001 0.00000 0.00000 82 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 84 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 86 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 0.00001 0.00000 0.00000 56 57 58 59 60 56 9 H 1S 0.21852 57 2S 0.11884 0.18985 58 10 H 1S -0.00062 -0.01038 0.21851 59 2S -0.01037 -0.03780 0.11882 0.18978 60 11 O 1S 0.00000 -0.00004 0.00000 -0.00004 2.07498 61 2S -0.00002 0.00032 -0.00002 0.00032 -0.04099 62 2PX -0.00003 -0.00063 -0.00003 -0.00063 0.00000 63 2PY -0.00012 -0.00360 -0.00012 -0.00361 0.00000 64 2PZ -0.00012 -0.00390 -0.00012 -0.00389 0.00000 65 3S -0.00023 0.00771 -0.00023 0.00768 -0.04090 66 3PX -0.00038 -0.00098 -0.00038 -0.00098 0.00000 67 3PY -0.00294 -0.01364 -0.00295 -0.01369 0.00000 68 3PZ -0.00308 -0.01654 -0.00307 -0.01648 0.00000 69 4XX -0.00001 -0.00027 -0.00001 -0.00026 -0.00063 70 4YY 0.00000 -0.00043 0.00000 -0.00043 -0.00038 71 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00038 72 4XY 0.00004 0.00004 0.00004 0.00004 0.00000 73 4XZ 0.00003 0.00009 0.00003 0.00009 0.00000 74 4YZ 0.00001 -0.00006 0.00001 -0.00006 0.00000 75 12 O 1S 0.00000 -0.00001 0.00000 -0.00001 0.00000 76 2S 0.00000 0.00012 0.00000 0.00012 0.00000 77 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 78 2PY 0.00000 0.00013 0.00000 0.00013 0.00000 79 2PZ 0.00000 0.00037 0.00000 0.00037 0.00000 80 3S -0.00008 0.00210 -0.00008 0.00212 0.00000 81 3PX -0.00012 0.00057 -0.00012 0.00055 0.00000 82 3PY 0.00000 0.00066 0.00000 0.00066 0.00000 83 3PZ -0.00004 0.00215 -0.00004 0.00216 0.00000 84 4XX 0.00000 -0.00011 0.00000 -0.00011 0.00000 85 4YY 0.00000 -0.00003 0.00000 -0.00003 0.00000 86 4ZZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 87 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 H 1S 0.00000 -0.00002 0.00000 -0.00002 0.00000 91 2S 0.00001 -0.00022 0.00001 -0.00022 0.00000 61 62 63 64 65 61 2S 0.49745 62 2PX 0.00000 0.52160 63 2PY 0.00000 0.00000 0.66821 64 2PZ 0.00000 0.00000 0.00000 0.84314 65 3S 0.44313 0.00000 0.00000 0.00000 0.77322 66 3PX 0.00000 0.12909 0.00000 0.00000 0.00000 67 3PY 0.00000 0.00000 0.21716 0.00000 0.00000 68 3PZ 0.00000 0.00000 0.00000 0.30323 0.00000 69 4XX 0.00278 0.00000 0.00000 0.00000 0.00157 70 4YY -0.00538 0.00000 0.00000 0.00000 -0.01826 71 4ZZ -0.00596 0.00000 0.00000 0.00000 -0.00811 72 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 3S 0.00000 0.00000 0.00000 0.00000 0.00019 81 3PX 0.00000 0.00001 0.00000 0.00000 0.00027 82 3PY 0.00000 0.00000 0.00000 0.00000 -0.00003 83 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 86 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 0.00000 0.00000 -0.00003 66 67 68 69 70 66 3PX 0.12881 67 3PY 0.00000 0.28339 68 3PZ 0.00000 0.00000 0.43732 69 4XX 0.00000 0.00000 0.00000 0.00108 70 4YY 0.00000 0.00000 0.00000 0.00000 0.00333 71 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00003 72 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 78 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 3S 0.00030 -0.00003 0.00000 0.00000 0.00000 81 3PX 0.00034 -0.00004 0.00000 -0.00001 0.00000 82 3PY -0.00005 0.00001 0.00000 0.00000 0.00000 83 3PZ 0.00000 0.00000 0.00004 0.00000 0.00000 84 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 85 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 86 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S -0.00007 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 4ZZ 0.00043 72 4XY 0.00000 0.00146 73 4XZ 0.00000 0.00000 0.00027 74 4YZ 0.00000 0.00000 0.00000 0.00128 75 12 O 1S 0.00000 0.00000 0.00000 0.00000 2.07480 76 2S 0.00000 0.00000 0.00000 0.00000 -0.04102 77 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 3S 0.00000 0.00000 0.00000 0.00000 -0.04024 81 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 82 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XX 0.00000 0.00000 0.00000 0.00000 -0.00073 85 4YY 0.00000 0.00000 0.00000 0.00000 -0.00041 86 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00037 87 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00107 91 2S 0.00000 0.00000 0.00000 0.00000 0.00108 76 77 78 79 80 76 2S 0.50094 77 2PX 0.00000 0.52863 78 2PY 0.00000 0.00000 0.65289 79 2PZ 0.00000 0.00000 0.00000 0.83990 80 3S 0.43537 0.00000 0.00000 0.00000 0.75168 81 3PX 0.00000 0.13846 0.00000 0.00000 0.00000 82 3PY 0.00000 0.00000 0.21259 0.00000 0.00000 83 3PZ 0.00000 0.00000 0.00000 0.31671 0.00000 84 4XX 0.00695 0.00000 0.00000 0.00000 0.00704 85 4YY -0.00396 0.00000 0.00000 0.00000 -0.01827 86 4ZZ -0.00586 0.00000 0.00000 0.00000 -0.00757 87 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 H 1S 0.01908 0.06082 0.02903 0.00000 0.00005 91 2S -0.01350 0.01878 0.00857 0.00000 -0.06123 81 82 83 84 85 81 3PX 0.14578 82 3PY 0.00000 0.27703 83 3PZ 0.00000 0.00000 0.47699 84 4XX 0.00000 0.00000 0.00000 0.00126 85 4YY 0.00000 0.00000 0.00000 0.00009 0.00413 86 4ZZ 0.00000 0.00000 0.00000 -0.00006 -0.00001 87 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 H 1S 0.06428 0.03815 0.00000 0.00432 0.00408 91 2S 0.03197 0.01865 0.00000 0.00197 0.00339 86 87 88 89 90 86 4ZZ 0.00041 87 4XY 0.00000 0.00235 88 4XZ 0.00000 0.00000 0.00016 89 4YZ 0.00000 0.00000 0.00000 0.00174 90 13 H 1S -0.00054 0.00593 0.00000 0.00000 0.19855 91 2S -0.00005 0.00059 0.00000 0.00000 0.06542 91 91 2S 0.06387 Gross orbital populations: 1 1 1 C 1S 1.99180 2 2S 0.68817 3 2PX 0.61716 4 2PY 0.71153 5 2PZ 0.73923 6 3S 0.57002 7 3PX 0.19054 8 3PY 0.29658 9 3PZ 0.33094 10 4XX 0.00671 11 4YY 0.00095 12 4ZZ 0.00391 13 4XY 0.01859 14 4XZ 0.00827 15 4YZ 0.01518 16 2 H 1S 0.53234 17 2S 0.31034 18 3 H 1S 0.53234 19 2S 0.33679 20 4 H 1S 0.53234 21 2S 0.33681 22 5 C 1S 1.99197 23 2S 0.69346 24 2PX 0.62565 25 2PY 0.67779 26 2PZ 0.74594 27 3S 0.52192 28 3PX 0.18395 29 3PY 0.23946 30 3PZ 0.31888 31 4XX -0.00027 32 4YY -0.00046 33 4ZZ 0.00508 34 4XY 0.01760 35 4XZ 0.00770 36 4YZ 0.01977 37 6 H 1S 0.53639 38 2S 0.33150 39 7 H 1S 0.53641 40 2S 0.33156 41 8 C 1S 1.99199 42 2S 0.69550 43 2PX 0.63038 44 2PY 0.67644 45 2PZ 0.74659 46 3S 0.51591 47 3PX 0.14940 48 3PY 0.23203 49 3PZ 0.32552 50 4XX 0.00074 51 4YY -0.00088 52 4ZZ 0.00508 53 4XY 0.01783 54 4XZ 0.00772 55 4YZ 0.01969 56 9 H 1S 0.53458 57 2S 0.33485 58 10 H 1S 0.53456 59 2S 0.33477 60 11 O 1S 1.99235 61 2S 0.89286 62 2PX 0.79835 63 2PY 0.96700 64 2PZ 1.15720 65 3S 0.99692 66 3PX 0.37292 67 3PY 0.56774 68 3PZ 0.70773 69 4XX 0.01484 70 4YY -0.00556 71 4ZZ -0.01477 72 4XY 0.01216 73 4XZ 0.00349 74 4YZ 0.00332 75 12 O 1S 1.99245 76 2S 0.89819 77 2PX 0.80815 78 2PY 0.95318 79 2PZ 1.16105 80 3S 0.98937 81 3PX 0.42639 82 3PY 0.59408 83 3PZ 0.77342 84 4XX 0.02279 85 4YY -0.00074 86 4ZZ -0.01424 87 4XY 0.01412 88 4XZ 0.00127 89 4YZ 0.00300 90 13 H 1S 0.48042 91 2S 0.12302 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.869217 0.385258 0.361001 0.361001 0.005230 -0.000101 2 H 0.385258 0.553916 -0.034019 -0.034014 -0.000255 0.000010 3 H 0.361001 -0.034019 0.630054 -0.051793 -0.000045 -0.000043 4 H 0.361001 -0.034014 -0.051793 0.630050 -0.000044 0.000039 5 C 0.005230 -0.000255 -0.000045 -0.000044 4.842772 0.359900 6 H -0.000101 0.000010 -0.000043 0.000039 0.359900 0.643180 7 H -0.000101 0.000009 0.000039 -0.000043 0.359833 -0.057466 8 C -0.041373 0.005866 -0.008216 -0.008228 0.380842 -0.040267 9 H -0.006041 -0.000120 -0.002604 0.013314 -0.038214 0.007278 10 H -0.006024 -0.000121 0.013287 -0.002598 -0.038322 -0.009789 11 O 0.261573 -0.033852 -0.038529 -0.038536 -0.040278 0.005446 12 O -0.000062 0.000000 0.000003 0.000003 0.238804 -0.036286 13 H 0.000004 0.000000 0.000000 0.000000 -0.021796 -0.004009 7 8 9 10 11 12 1 C -0.000101 -0.041373 -0.006041 -0.006024 0.261573 -0.000062 2 H 0.000009 0.005866 -0.000120 -0.000121 -0.033852 0.000000 3 H 0.000039 -0.008216 -0.002604 0.013287 -0.038529 0.000003 4 H -0.000043 -0.008228 0.013314 -0.002598 -0.038536 0.000003 5 C 0.359833 0.380842 -0.038214 -0.038322 -0.040278 0.238804 6 H -0.057466 -0.040267 0.007278 -0.009789 0.005446 -0.036286 7 H 0.643177 -0.040051 -0.009810 0.007275 0.005409 -0.036201 8 C -0.040051 4.867373 0.352092 0.352217 0.233996 -0.046629 9 H -0.009810 0.352092 0.646047 -0.059167 -0.038810 0.005693 10 H 0.007275 0.352217 -0.059167 0.645920 -0.038815 0.005695 11 O 0.005409 0.233996 -0.038810 -0.038815 8.188005 0.001035 12 O -0.036201 -0.046629 0.005693 0.005695 0.001035 8.256094 13 H -0.004104 0.006314 -0.000233 -0.000232 -0.000103 0.234349 13 1 C 0.000004 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C -0.021796 6 H -0.004009 7 H -0.004104 8 C 0.006314 9 H -0.000233 10 H -0.000232 11 O -0.000103 12 O 0.234349 13 H 0.393251 Mulliken atomic charges: 1 1 C -0.189582 2 H 0.157321 3 H 0.130864 4 H 0.130851 5 C -0.048427 6 H 0.132110 7 H 0.132033 8 C -0.013936 9 H 0.130575 10 H 0.130673 11 O -0.466541 12 O -0.622499 13 H 0.396558 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.229454 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.215716 6 H 0.000000 7 H 0.000000 8 C 0.247312 9 H 0.000000 10 H 0.000000 11 O -0.466541 12 O -0.225941 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.558152 2 H -0.029153 3 H -0.074662 4 H -0.074662 5 C 0.528684 6 H -0.086721 7 H -0.086698 8 C 0.529080 9 H -0.081407 10 H -0.081340 11 O -0.749290 12 O -0.593682 13 H 0.241699 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.379676 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.355265 6 H 0.000000 7 H 0.000000 8 C 0.366332 9 H 0.000000 10 H 0.000000 11 O -0.749290 12 O -0.351984 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 598.6091 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1092 Y= 0.3778 Z= 0.0096 Tot= 0.3934 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.5778 YY= -32.6592 ZZ= -31.6107 XY= 5.3493 XZ= 0.0237 YZ= 0.0025 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.0381 YY= -3.0433 ZZ= -1.9948 XY= 5.3493 XZ= 0.0237 YZ= 0.0025 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.3755 YYY= 1.0438 ZZZ= 0.0016 XYY= 1.3169 XXY= 10.3977 XXZ= 0.0794 XZZ= 1.6045 YZZ= 0.1066 YYZ= -0.0028 XYZ= 0.0023 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -479.0021 YYYY= -86.0933 ZZZZ= -50.2743 XXXY= 17.1710 XXXZ= 0.2611 YYYX= -3.9250 YYYZ= 0.0034 ZZZX= 0.0099 ZZZY= 0.0005 XXYY= -117.4761 XXZZ= -112.1384 YYZZ= -21.5691 XXYZ= 0.0073 YYXZ= 0.0058 ZZXY= 0.4968 N-N= 1.885217646214D+02 E-N=-1.007483620399D+03 KE= 2.671642663651D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.14639 29.02710 2 (A)--O -19.14413 29.02900 3 (A)--O -10.22808 15.88631 4 (A)--O -10.22570 15.88446 5 (A)--O -10.22540 15.88621 6 (A)--O -1.03192 2.44616 7 (A)--O -1.01440 2.53005 8 (A)--O -0.75092 1.62133 9 (A)--O -0.66629 1.66371 10 (A)--O -0.60105 1.50884 11 (A)--O -0.51859 1.63142 12 (A)--O -0.48677 1.06278 13 (A)--O -0.46032 1.71224 14 (A)--O -0.45409 1.40301 15 (A)--O -0.43498 1.15858 16 (A)--O -0.38150 1.76090 17 (A)--O -0.37219 1.22317 18 (A)--O -0.33437 1.95006 19 (A)--O -0.31472 1.96864 20 (A)--O -0.26774 2.08548 21 (A)--O -0.25284 2.14268 22 (A)--V 0.06764 1.32699 23 (A)--V 0.09732 0.97120 24 (A)--V 0.13397 1.27585 25 (A)--V 0.14932 0.97502 26 (A)--V 0.15114 1.60729 27 (A)--V 0.16168 1.05245 28 (A)--V 0.17750 1.29940 29 (A)--V 0.18205 1.02528 30 (A)--V 0.21318 1.15134 31 (A)--V 0.21633 1.95044 32 (A)--V 0.24583 1.89065 33 (A)--V 0.28162 2.19465 34 (A)--V 0.50711 1.77039 35 (A)--V 0.52661 2.31054 36 (A)--V 0.57024 2.35808 37 (A)--V 0.57271 1.73985 38 (A)--V 0.58401 2.41429 39 (A)--V 0.58991 1.76695 40 (A)--V 0.65014 2.67320 41 (A)--V 0.73207 2.43494 42 (A)--V 0.73341 2.13651 43 (A)--V 0.79324 2.69690 44 (A)--V 0.81516 2.25104 45 (A)--V 0.82565 2.61560 46 (A)--V 0.85816 2.75598 47 (A)--V 0.85941 2.63309 48 (A)--V 0.90070 2.48631 49 (A)--V 0.90091 2.96123 50 (A)--V 0.92949 2.68430 51 (A)--V 0.95839 2.64096 52 (A)--V 0.99183 2.95650 53 (A)--V 1.01791 3.24525 54 (A)--V 1.02721 2.60618 55 (A)--V 1.06209 2.85821 56 (A)--V 1.14742 3.12270 57 (A)--V 1.27014 2.69539 58 (A)--V 1.34492 2.80942 59 (A)--V 1.40753 2.51220 60 (A)--V 1.43213 2.64770 61 (A)--V 1.44648 2.62599 62 (A)--V 1.49304 2.62364 63 (A)--V 1.53453 2.74950 64 (A)--V 1.61320 2.86347 65 (A)--V 1.73934 2.80551 66 (A)--V 1.78754 2.89572 67 (A)--V 1.84650 3.06197 68 (A)--V 1.89909 3.20538 69 (A)--V 1.95892 3.41053 70 (A)--V 2.01012 3.65113 71 (A)--V 2.04856 3.32620 72 (A)--V 2.07615 3.75782 73 (A)--V 2.11694 3.67379 74 (A)--V 2.13224 3.93069 75 (A)--V 2.14037 3.47537 76 (A)--V 2.24630 3.54336 77 (A)--V 2.29147 3.67371 78 (A)--V 2.32343 3.55255 79 (A)--V 2.41464 3.70720 80 (A)--V 2.46456 3.77734 81 (A)--V 2.52326 3.83562 82 (A)--V 2.55938 4.05863 83 (A)--V 2.63610 4.38391 84 (A)--V 2.72443 4.37224 85 (A)--V 2.90003 4.53305 86 (A)--V 2.97466 4.74100 87 (A)--V 3.70776 10.26984 88 (A)--V 3.98209 10.82641 89 (A)--V 4.20630 10.22136 90 (A)--V 4.24612 10.14843 91 (A)--V 4.45077 10.30904 Total kinetic energy from orbitals= 2.671642663651D+02 Exact polarizability: 49.800 0.532 36.970 0.011 0.005 35.077 Approx polarizability: 55.394 -0.957 52.055 0.013 0.007 47.248 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065070 0.000106735 0.000003524 2 1 -0.000009876 -0.000015445 -0.000007893 3 1 -0.000030440 -0.000021030 0.000007178 4 1 -0.000000244 -0.000035720 0.000008500 5 6 -0.000006895 -0.000038690 -0.000001657 6 1 -0.000027929 -0.000000289 -0.000041174 7 1 0.000015458 -0.000006110 -0.000032820 8 6 0.000066571 0.000101050 -0.000018826 9 1 0.000004225 -0.000022420 0.000035695 10 1 -0.000021218 0.000005406 0.000044651 11 8 -0.000019797 -0.000019723 -0.000015884 12 8 -0.000046808 -0.000043042 0.000042647 13 1 0.000011882 -0.000010723 -0.000023941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106735 RMS 0.000036223 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000065( 1) 0.000107( 14) 0.000004( 27) 2 H -0.000010( 2) -0.000015( 15) -0.000008( 28) 3 H -0.000030( 3) -0.000021( 16) 0.000007( 29) 4 H 0.000000( 4) -0.000036( 17) 0.000009( 30) 5 C -0.000007( 5) -0.000039( 18) -0.000002( 31) 6 H -0.000028( 6) 0.000000( 19) -0.000041( 32) 7 H 0.000015( 7) -0.000006( 20) -0.000033( 33) 8 C 0.000067( 8) 0.000101( 21) -0.000019( 34) 9 H 0.000004( 9) -0.000022( 22) 0.000036( 35) 10 H -0.000021( 10) 0.000005( 23) 0.000045( 36) 11 O -0.000020( 11) -0.000020( 24) -0.000016( 37) 12 O -0.000047( 12) -0.000043( 25) 0.000043( 38) 13 H 0.000012( 13) -0.000011( 26) -0.000024( 39) ------------------------------------------------------------------------ Internal Forces: Max 0.000106735 RMS 0.000036223 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. 91 basis functions, 172 primitive gaussians, 91 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.5217646214 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 188.5217646214 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -269.545832688 A.U. after 9 cycles Convg = 0.4468D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 91 NOA= 21 NOB= 21 NVA= 70 NVB= 70 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.95D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 40.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15014 -19.14298 -10.23127 -10.22517 -10.21879 Alpha occ. eigenvalues -- -1.03004 -1.01875 -0.75070 -0.66291 -0.60131 Alpha occ. eigenvalues -- -0.52139 -0.48668 -0.45907 -0.45115 -0.43273 Alpha occ. eigenvalues -- -0.38181 -0.37129 -0.33600 -0.31247 -0.27298 Alpha occ. eigenvalues -- -0.24956 Alpha virt. eigenvalues -- 0.06094 0.09997 0.13594 0.14875 0.15234 Alpha virt. eigenvalues -- 0.16562 0.18109 0.18801 0.21197 0.21589 Alpha virt. eigenvalues -- 0.24547 0.28198 0.50789 0.53049 0.57135 Alpha virt. eigenvalues -- 0.57955 0.58280 0.58820 0.64945 0.73076 Alpha virt. eigenvalues -- 0.73493 0.78874 0.81660 0.82850 0.85778 Alpha virt. eigenvalues -- 0.86496 0.90006 0.90328 0.92869 0.96378 Alpha virt. eigenvalues -- 0.98596 1.01361 1.02615 1.06469 1.14914 Alpha virt. eigenvalues -- 1.26995 1.34394 1.40656 1.43288 1.44749 Alpha virt. eigenvalues -- 1.49820 1.53314 1.61201 1.73354 1.78790 Alpha virt. eigenvalues -- 1.84497 1.90005 1.95859 2.00771 2.04956 Alpha virt. eigenvalues -- 2.08045 2.12039 2.13163 2.14282 2.24783 Alpha virt. eigenvalues -- 2.29450 2.32308 2.41306 2.45900 2.52578 Alpha virt. eigenvalues -- 2.55861 2.63677 2.72568 2.89735 2.97715 Alpha virt. eigenvalues -- 3.70296 3.98417 4.20532 4.25184 4.44975 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.872466 0.386412 0.361968 0.361966 0.005201 -0.000097 2 H 0.386412 0.542832 -0.033092 -0.033088 -0.000256 0.000009 3 H 0.361968 -0.033092 0.624955 -0.051107 -0.000036 -0.000043 4 H 0.361966 -0.033088 -0.051107 0.624953 -0.000035 0.000039 5 C 0.005201 -0.000256 -0.000036 -0.000035 4.851232 0.359683 6 H -0.000097 0.000009 -0.000043 0.000039 0.359683 0.643186 7 H -0.000097 0.000009 0.000039 -0.000043 0.359616 -0.057448 8 C -0.041197 0.005806 -0.008478 -0.008491 0.380483 -0.039737 9 H -0.005701 -0.000125 -0.002598 0.013266 -0.038808 0.007293 10 H -0.005683 -0.000126 0.013238 -0.002592 -0.038919 -0.009802 11 O 0.258776 -0.033336 -0.038287 -0.038295 -0.040896 0.005576 12 O -0.000061 0.000000 0.000003 0.000003 0.236284 -0.036340 13 H 0.000004 0.000000 0.000000 0.000000 -0.022416 -0.004077 7 8 9 10 11 12 1 C -0.000097 -0.041197 -0.005701 -0.005683 0.258776 -0.000061 2 H 0.000009 0.005806 -0.000125 -0.000126 -0.033336 0.000000 3 H 0.000039 -0.008478 -0.002598 0.013238 -0.038287 0.000003 4 H -0.000043 -0.008491 0.013266 -0.002592 -0.038295 0.000003 5 C 0.359616 0.380483 -0.038808 -0.038919 -0.040896 0.236284 6 H -0.057448 -0.039737 0.007293 -0.009802 0.005576 -0.036340 7 H 0.643196 -0.039527 -0.009823 0.007291 0.005540 -0.036256 8 C -0.039527 4.860448 0.351920 0.352043 0.236574 -0.045911 9 H -0.009823 0.351920 0.647834 -0.059468 -0.038932 0.005591 10 H 0.007291 0.352043 -0.059468 0.647719 -0.038938 0.005593 11 O 0.005540 0.236574 -0.038932 -0.038938 8.188400 0.001035 12 O -0.036256 -0.045911 0.005591 0.005593 0.001035 8.260942 13 H -0.004171 0.006373 -0.000237 -0.000235 -0.000105 0.232722 13 1 C 0.000004 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C -0.022416 6 H -0.004077 7 H -0.004171 8 C 0.006373 9 H -0.000237 10 H -0.000235 11 O -0.000105 12 O 0.232722 13 H 0.400947 Mulliken atomic charges: 1 1 C -0.193958 2 H 0.164956 3 H 0.133439 4 H 0.133424 5 C -0.051133 6 H 0.131759 7 H 0.131676 8 C -0.010305 9 H 0.129788 10 H 0.129877 11 O -0.467112 12 O -0.623604 13 H 0.391195 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.237860 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.212302 6 H 0.000000 7 H 0.000000 8 C 0.249359 9 H 0.000000 10 H 0.000000 11 O -0.467112 12 O -0.232409 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.554855 2 H -0.021416 3 H -0.071572 4 H -0.071574 5 C 0.528502 6 H -0.086831 7 H -0.086816 8 C 0.528509 9 H -0.081930 10 H -0.081872 11 O -0.749389 12 O -0.593205 13 H 0.232739 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.390293 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.354855 6 H 0.000000 7 H 0.000000 8 C 0.364708 9 H 0.000000 10 H 0.000000 11 O -0.749389 12 O -0.360466 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 598.5409 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1299 Y= 0.3752 Z= 0.0096 Tot= 0.3972 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.5089 YY= -32.6479 ZZ= -31.5991 XY= 5.3359 XZ= 0.0235 YZ= 0.0025 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.0764 YY= -3.0626 ZZ= -2.0138 XY= 5.3359 XZ= 0.0235 YZ= 0.0025 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.8046 YYY= 1.0336 ZZZ= 0.0016 XYY= 1.0946 XXY= 10.3945 XXZ= 0.0786 XZZ= 1.4600 YZZ= 0.0875 YYZ= -0.0029 XYZ= 0.0023 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -477.7736 YYYY= -86.0695 ZZZZ= -50.2344 XXXY= 16.9353 XXXZ= 0.2589 YYYX= -3.9383 YYYZ= 0.0033 ZZZX= 0.0095 ZZZY= 0.0003 XXYY= -117.2718 XXZZ= -111.9855 YYZZ= -21.5528 XXYZ= 0.0068 YYXZ= 0.0058 ZZXY= 0.5411 N-N= 1.885217646214D+02 E-N=-1.007495569615D+03 KE= 2.671661134157D+02 Exact polarizability: 49.779 0.545 36.931 0.011 0.005 35.050 Approx polarizability: 55.356 -0.969 52.002 0.014 0.008 47.214 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001674951 -0.000732571 -0.000005496 2 1 0.000225703 -0.000186950 0.000001655 3 1 0.000085794 0.000224465 0.000105433 4 1 0.000084006 0.000223991 -0.000106007 5 6 -0.001262294 0.000468576 -0.000011861 6 1 0.000116109 -0.000078398 0.000023587 7 1 0.000099346 -0.000082227 -0.000014655 8 6 -0.001419134 0.000619279 -0.000011379 9 1 0.000069019 -0.000052566 0.000005555 10 1 0.000053471 -0.000054157 0.000000437 11 8 0.002403982 -0.000020098 0.000008154 12 8 0.001533925 -0.000520544 0.000018929 13 1 -0.000314976 0.000191201 -0.000014353 ------------------------------------------------------------------- Cartesian Forces: Max 0.002403982 RMS 0.000647802 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. 91 basis functions, 172 primitive gaussians, 91 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.5217646214 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 188.5217646214 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -269.545995117 A.U. after 9 cycles Convg = 0.4263D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 91 NOA= 21 NOB= 21 NVA= 70 NVB= 70 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.78D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 40.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14984 -19.13813 -10.23262 -10.22567 -10.22488 Alpha occ. eigenvalues -- -1.03478 -1.00914 -0.75147 -0.66964 -0.60069 Alpha occ. eigenvalues -- -0.51626 -0.48736 -0.46118 -0.45739 -0.43718 Alpha occ. eigenvalues -- -0.38126 -0.37274 -0.33325 -0.31591 -0.26288 Alpha occ. eigenvalues -- -0.25571 Alpha virt. eigenvalues -- 0.07323 0.09470 0.13065 0.14868 0.14907 Alpha virt. eigenvalues -- 0.15892 0.17556 0.17670 0.21459 0.21694 Alpha virt. eigenvalues -- 0.24638 0.28155 0.50557 0.52293 0.56584 Alpha virt. eigenvalues -- 0.56911 0.58550 0.59155 0.65096 0.73154 Alpha virt. eigenvalues -- 0.73343 0.79712 0.81448 0.82205 0.85123 Alpha virt. eigenvalues -- 0.86127 0.89860 0.90125 0.93052 0.95331 Alpha virt. eigenvalues -- 0.99759 1.02211 1.02835 1.05979 1.14580 Alpha virt. eigenvalues -- 1.27020 1.34591 1.40851 1.43133 1.44549 Alpha virt. eigenvalues -- 1.48785 1.53596 1.61442 1.74512 1.78724 Alpha virt. eigenvalues -- 1.84800 1.89807 1.95924 2.01236 2.04727 Alpha virt. eigenvalues -- 2.07178 2.11348 2.13300 2.13810 2.24468 Alpha virt. eigenvalues -- 2.28848 2.32378 2.41627 2.47010 2.52087 Alpha virt. eigenvalues -- 2.56014 2.63542 2.72313 2.90280 2.97220 Alpha virt. eigenvalues -- 3.71246 3.98007 4.20694 4.24069 4.45182 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.866383 0.383935 0.359982 0.359983 0.005258 -0.000105 2 H 0.383935 0.565257 -0.034959 -0.034955 -0.000253 0.000010 3 H 0.359982 -0.034959 0.635227 -0.052500 -0.000054 -0.000043 4 H 0.359983 -0.034955 -0.052500 0.635220 -0.000053 0.000039 5 C 0.005258 -0.000253 -0.000054 -0.000053 4.834858 0.360081 6 H -0.000105 0.000010 -0.000043 0.000039 0.360081 0.643203 7 H -0.000106 0.000010 0.000039 -0.000043 0.360013 -0.057499 8 C -0.041586 0.005925 -0.007944 -0.007956 0.380892 -0.040789 9 H -0.006377 -0.000115 -0.002611 0.013368 -0.037617 0.007266 10 H -0.006359 -0.000116 0.013341 -0.002605 -0.037722 -0.009784 11 O 0.264266 -0.034366 -0.038771 -0.038778 -0.039662 0.005319 12 O -0.000063 0.000000 0.000003 0.000002 0.241235 -0.036231 13 H 0.000004 0.000000 0.000000 0.000000 -0.021194 -0.003941 7 8 9 10 11 12 1 C -0.000106 -0.041586 -0.006377 -0.006359 0.264266 -0.000063 2 H 0.000010 0.005925 -0.000115 -0.000116 -0.034366 0.000000 3 H 0.000039 -0.007944 -0.002611 0.013341 -0.038771 0.000003 4 H -0.000043 -0.007956 0.013368 -0.002605 -0.038778 0.000002 5 C 0.360013 0.380892 -0.037617 -0.037722 -0.039662 0.241235 6 H -0.057499 -0.040789 0.007266 -0.009784 0.005319 -0.036231 7 H 0.643187 -0.040567 -0.009805 0.007263 0.005283 -0.036143 8 C -0.040567 4.874849 0.352213 0.352339 0.231327 -0.047343 9 H -0.009805 0.352213 0.644312 -0.058889 -0.038686 0.005799 10 H 0.007263 0.352339 -0.058889 0.644173 -0.038691 0.005801 11 O 0.005283 0.231327 -0.038686 -0.038691 8.187682 0.001035 12 O -0.036143 -0.047343 0.005799 0.005801 0.001035 8.251338 13 H -0.004036 0.006254 -0.000229 -0.000228 -0.000102 0.235870 13 1 C 0.000004 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C -0.021194 6 H -0.003941 7 H -0.004036 8 C 0.006254 9 H -0.000229 10 H -0.000228 11 O -0.000102 12 O 0.235870 13 H 0.385741 Mulliken atomic charges: 1 1 C -0.185217 2 H 0.149626 3 H 0.128289 4 H 0.128277 5 C -0.045783 6 H 0.132473 7 H 0.132403 8 C -0.017616 9 H 0.131371 10 H 0.131477 11 O -0.465856 12 O -0.621305 13 H 0.401860 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.220976 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.219093 6 H 0.000000 7 H 0.000000 8 C 0.245232 9 H 0.000000 10 H 0.000000 11 O -0.465856 12 O -0.219445 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.561291 2 H -0.036907 3 H -0.077719 4 H -0.077717 5 C 0.528763 6 H -0.086562 7 H -0.086531 8 C 0.529494 9 H -0.080832 10 H -0.080756 11 O -0.749045 12 O -0.593989 13 H 0.250509 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.368948 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.355671 6 H 0.000000 7 H 0.000000 8 C 0.367906 9 H 0.000000 10 H 0.000000 11 O -0.749045 12 O -0.343480 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 598.6809 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3485 Y= 0.3803 Z= 0.0097 Tot= 0.5159 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.6505 YY= -32.6710 ZZ= -31.6228 XY= 5.3622 XZ= 0.0239 YZ= 0.0026 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.9976 YY= -3.0229 ZZ= -1.9747 XY= 5.3622 XZ= 0.0239 YZ= 0.0026 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.9482 YYY= 1.0542 ZZZ= 0.0015 XYY= 1.5401 XXY= 10.3980 XXZ= 0.0801 XZZ= 1.7495 YZZ= 0.1259 YYZ= -0.0027 XYZ= 0.0024 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -480.3065 YYYY= -86.1198 ZZZZ= -50.3160 XXXY= 17.4059 XXXZ= 0.2632 YYYX= -3.9126 YYYZ= 0.0034 ZZZX= 0.0104 ZZZY= 0.0007 XXYY= -117.6863 XXZZ= -112.2952 YYZZ= -21.5865 XXYZ= 0.0078 YYXZ= 0.0057 ZZXY= 0.4518 N-N= 1.885217646214D+02 E-N=-1.007471299670D+03 KE= 2.671624911955D+02 Exact polarizability: 49.838 0.521 37.010 0.011 0.005 35.103 Approx polarizability: 55.457 -0.944 52.115 0.013 0.007 47.285 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001482412 0.000562740 -0.000007546 2 1 -0.000212995 0.000209094 0.000001151 3 1 -0.000050167 -0.000172868 -0.000077660 4 1 -0.000051916 -0.000172651 0.000078018 5 6 0.001324779 -0.000407074 -0.000012734 6 1 -0.000042931 0.000033636 0.000022306 7 1 -0.000060116 0.000029398 -0.000014189 8 6 0.001263672 -0.000818883 -0.000009341 9 1 -0.000088186 0.000128708 -0.000029678 10 1 -0.000103440 0.000128148 0.000036096 11 8 -0.002341578 0.000047875 0.000008148 12 8 -0.001507892 0.000639557 0.000021671 13 1 0.000388357 -0.000207680 -0.000016241 ------------------------------------------------------------------- Cartesian Forces: Max 0.002341578 RMS 0.000626210 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. 91 basis functions, 172 primitive gaussians, 91 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.5217646214 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 188.5217646214 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -269.545610110 A.U. after 9 cycles Convg = 0.3018D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 91 NOA= 21 NOB= 21 NVA= 70 NVB= 70 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 7.92D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 40.61 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14627 -19.14419 -10.22941 -10.22491 -10.22440 Alpha occ. eigenvalues -- -1.03181 -1.01454 -0.75087 -0.66599 -0.60084 Alpha occ. eigenvalues -- -0.51881 -0.48661 -0.45991 -0.45409 -0.43494 Alpha occ. eigenvalues -- -0.38133 -0.37153 -0.33439 -0.31474 -0.26803 Alpha occ. eigenvalues -- -0.25243 Alpha virt. eigenvalues -- 0.06677 0.09853 0.13302 0.14930 0.15170 Alpha virt. eigenvalues -- 0.16021 0.17906 0.18367 0.21345 0.21592 Alpha virt. eigenvalues -- 0.24602 0.28148 0.50722 0.52674 0.57127 Alpha virt. eigenvalues -- 0.57271 0.58301 0.58973 0.64975 0.73193 Alpha virt. eigenvalues -- 0.73414 0.79309 0.81564 0.82705 0.85776 Alpha virt. eigenvalues -- 0.85783 0.90055 0.90261 0.92995 0.95995 Alpha virt. eigenvalues -- 0.99206 1.01828 1.02670 1.06174 1.14689 Alpha virt. eigenvalues -- 1.27063 1.34475 1.40743 1.43279 1.44692 Alpha virt. eigenvalues -- 1.49325 1.53409 1.61302 1.73965 1.78725 Alpha virt. eigenvalues -- 1.84637 1.89915 1.95915 2.00993 2.04871 Alpha virt. eigenvalues -- 2.07661 2.11727 2.13233 2.14066 2.24661 Alpha virt. eigenvalues -- 2.29175 2.32344 2.41413 2.46465 2.52365 Alpha virt. eigenvalues -- 2.55911 2.63623 2.72453 2.89988 2.97474 Alpha virt. eigenvalues -- 3.70798 3.98186 4.20626 4.24661 4.45073 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.869562 0.383556 0.362802 0.362793 0.005217 -0.000101 2 H 0.383556 0.562789 -0.034208 -0.034206 -0.000263 0.000010 3 H 0.362802 -0.034208 0.621856 -0.050465 -0.000043 -0.000043 4 H 0.362793 -0.034206 -0.050465 0.621886 -0.000041 0.000039 5 C 0.005217 -0.000263 -0.000043 -0.000041 4.844585 0.357527 6 H -0.000101 0.000010 -0.000043 0.000039 0.357527 0.653258 7 H -0.000101 0.000010 0.000039 -0.000043 0.357465 -0.059191 8 C -0.041561 0.005876 -0.007902 -0.007915 0.380281 -0.040296 9 H -0.005785 -0.000118 -0.002547 0.013000 -0.038224 0.007284 10 H -0.005767 -0.000119 0.012972 -0.002541 -0.038331 -0.009797 11 O 0.260550 -0.034283 -0.038397 -0.038406 -0.040276 0.005547 12 O -0.000061 0.000000 0.000003 0.000002 0.240388 -0.036432 13 H 0.000004 0.000000 0.000000 0.000000 -0.021581 -0.004106 7 8 9 10 11 12 1 C -0.000101 -0.041561 -0.005785 -0.005767 0.260550 -0.000061 2 H 0.000010 0.005876 -0.000118 -0.000119 -0.034283 0.000000 3 H 0.000039 -0.007902 -0.002547 0.012972 -0.038397 0.000003 4 H -0.000043 -0.007915 0.013000 -0.002541 -0.038406 0.000002 5 C 0.357465 0.380281 -0.038224 -0.038331 -0.040276 0.240388 6 H -0.059191 -0.040296 0.007284 -0.009797 0.005547 -0.036432 7 H 0.653237 -0.040077 -0.009818 0.007281 0.005510 -0.036344 8 C -0.040077 4.866871 0.354366 0.354492 0.232506 -0.046788 9 H -0.009818 0.354366 0.636635 -0.057551 -0.038723 0.005610 10 H 0.007281 0.354492 -0.057551 0.636499 -0.038727 0.005612 11 O 0.005510 0.232506 -0.038723 -0.038727 8.195234 0.001037 12 O -0.036344 -0.046788 0.005610 0.005612 0.001037 8.250502 13 H -0.004202 0.006336 -0.000230 -0.000229 -0.000104 0.233522 13 1 C 0.000004 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C -0.021581 6 H -0.004106 7 H -0.004202 8 C 0.006336 9 H -0.000230 10 H -0.000229 11 O -0.000104 12 O 0.233522 13 H 0.395696 Mulliken atomic charges: 1 1 C -0.191110 2 H 0.150955 3 H 0.135932 4 H 0.135897 5 C -0.046704 6 H 0.126302 7 H 0.126235 8 C -0.016187 9 H 0.136101 10 H 0.136204 11 O -0.471467 12 O -0.617051 13 H 0.394893 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.231674 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.205833 6 H 0.000000 7 H 0.000000 8 C 0.256118 9 H 0.000000 10 H 0.000000 11 O -0.471467 12 O -0.222158 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.557100 2 H -0.034514 3 H -0.070237 4 H -0.070256 5 C 0.532922 6 H -0.092430 7 H -0.092398 8 C 0.524703 9 H -0.076348 10 H -0.076276 11 O -0.753560 12 O -0.588111 13 H 0.239405 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.382093 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.348093 6 H 0.000000 7 H 0.000000 8 C 0.372079 9 H 0.000000 10 H 0.000000 11 O -0.753560 12 O -0.348706 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 598.6155 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1068 Y= 0.2002 Z= 0.0096 Tot= 0.2271 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.6144 YY= -32.6555 ZZ= -31.5863 XY= 5.3896 XZ= 0.0236 YZ= 0.0026 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.0043 YY= -3.0368 ZZ= -1.9676 XY= 5.3896 XZ= 0.0236 YZ= 0.0026 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.5290 YYY= 0.6315 ZZZ= 0.0016 XYY= 1.2125 XXY= 9.7508 XXZ= 0.0790 XZZ= 1.4952 YZZ= -0.0850 YYZ= -0.0029 XYZ= 0.0022 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -479.9836 YYYY= -86.1123 ZZZZ= -50.1860 XXXY= 17.8184 XXXZ= 0.2598 YYYX= -3.8974 YYYZ= 0.0038 ZZZX= 0.0095 ZZZY= 0.0005 XXYY= -117.4639 XXZZ= -112.0259 YYZZ= -21.5405 XXYZ= 0.0078 YYXZ= 0.0059 ZZXY= 0.5380 N-N= 1.885217646214D+02 E-N=-1.007488780352D+03 KE= 2.671652929743D+02 Exact polarizability: 49.813 0.493 36.980 0.011 0.005 35.030 Approx polarizability: 55.399 -1.011 52.045 0.013 0.007 47.184 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000364261 -0.000854738 -0.000006422 2 1 -0.000123380 0.000088209 0.000001133 3 1 0.000012722 0.000112642 0.000226591 4 1 0.000010949 0.000111352 -0.000226222 5 6 0.000482374 -0.000853689 -0.000011819 6 1 0.000010455 0.000150202 -0.000215531 7 1 -0.000005997 0.000145370 0.000223970 8 6 0.000201117 -0.000879855 -0.000010497 9 1 0.000041437 0.000164823 -0.000231641 10 1 0.000025707 0.000163963 0.000237911 11 8 0.000080782 0.001097283 0.000007593 12 8 -0.000522700 0.000914924 0.000019060 13 1 0.000150795 -0.000360486 -0.000014127 ------------------------------------------------------------------- Cartesian Forces: Max 0.001097283 RMS 0.000377978 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. 91 basis functions, 172 primitive gaussians, 91 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.5217646214 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 188.5217646214 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -269.546171876 A.U. after 9 cycles Convg = 0.3187D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 91 NOA= 21 NOB= 21 NVA= 70 NVB= 70 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.21D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 40.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14653 -19.14408 -10.22680 -10.22651 -10.22639 Alpha occ. eigenvalues -- -1.03205 -1.01427 -0.75100 -0.66661 -0.60127 Alpha occ. eigenvalues -- -0.51839 -0.48697 -0.46076 -0.45408 -0.43503 Alpha occ. eigenvalues -- -0.38168 -0.37283 -0.33437 -0.31470 -0.26745 Alpha occ. eigenvalues -- -0.25326 Alpha virt. eigenvalues -- 0.06844 0.09601 0.13460 0.14903 0.15062 Alpha virt. eigenvalues -- 0.16329 0.17613 0.18041 0.21322 0.21673 Alpha virt. eigenvalues -- 0.24565 0.28176 0.50697 0.52646 0.56919 Alpha virt. eigenvalues -- 0.57271 0.58503 0.59007 0.65055 0.73217 Alpha virt. eigenvalues -- 0.73269 0.79337 0.81465 0.82414 0.85845 Alpha virt. eigenvalues -- 0.86112 0.89884 0.90117 0.92901 0.95690 Alpha virt. eigenvalues -- 0.99164 1.01753 1.02775 1.06246 1.14795 Alpha virt. eigenvalues -- 1.26961 1.34511 1.40762 1.43146 1.44604 Alpha virt. eigenvalues -- 1.49281 1.53496 1.61337 1.73902 1.78783 Alpha virt. eigenvalues -- 1.84661 1.89901 1.95869 2.01028 2.04839 Alpha virt. eigenvalues -- 2.07568 2.11661 2.13214 2.14007 2.24599 Alpha virt. eigenvalues -- 2.29117 2.32342 2.41514 2.46446 2.52286 Alpha virt. eigenvalues -- 2.55965 2.63596 2.72432 2.90017 2.97458 Alpha virt. eigenvalues -- 3.70753 3.98232 4.20631 4.24563 4.45081 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.869099 0.386857 0.359132 0.359141 0.005241 -0.000101 2 H 0.386857 0.545167 -0.033826 -0.033820 -0.000247 0.000009 3 H 0.359132 -0.033826 0.638340 -0.053137 -0.000048 -0.000043 4 H 0.359141 -0.033820 -0.053137 0.638300 -0.000047 0.000039 5 C 0.005241 -0.000247 -0.000048 -0.000047 4.841346 0.362160 6 H -0.000101 0.000009 -0.000043 0.000039 0.362160 0.633263 7 H -0.000102 0.000009 0.000039 -0.000043 0.362089 -0.055773 8 C -0.041164 0.005855 -0.008536 -0.008549 0.381251 -0.040232 9 H -0.006305 -0.000122 -0.002661 0.013635 -0.038197 0.007271 10 H -0.006287 -0.000123 0.013608 -0.002655 -0.038306 -0.009781 11 O 0.262567 -0.033423 -0.038656 -0.038662 -0.040277 0.005346 12 O -0.000062 0.000000 0.000003 0.000003 0.237168 -0.036136 13 H 0.000004 0.000000 0.000000 0.000000 -0.022001 -0.003914 7 8 9 10 11 12 1 C -0.000102 -0.041164 -0.006305 -0.006287 0.262567 -0.000062 2 H 0.000009 0.005855 -0.000122 -0.000123 -0.033423 0.000000 3 H 0.000039 -0.008536 -0.002661 0.013608 -0.038656 0.000003 4 H -0.000043 -0.008549 0.013635 -0.002655 -0.038662 0.000003 5 C 0.362089 0.381251 -0.038197 -0.038306 -0.040277 0.237168 6 H -0.055773 -0.040232 0.007271 -0.009781 0.005346 -0.036136 7 H 0.633277 -0.040019 -0.009802 0.007269 0.005310 -0.036053 8 C -0.040019 4.868236 0.349716 0.349840 0.235436 -0.046468 9 H -0.009802 0.349716 0.655598 -0.060811 -0.038891 0.005777 10 H 0.007269 0.349840 -0.060811 0.655480 -0.038897 0.005779 11 O 0.005310 0.235436 -0.038891 -0.038897 8.180800 0.001034 12 O -0.036053 -0.046468 0.005777 0.005779 0.001034 8.261713 13 H -0.004007 0.006293 -0.000236 -0.000235 -0.000103 0.235159 13 1 C 0.000004 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C -0.022001 6 H -0.003914 7 H -0.004007 8 C 0.006293 9 H -0.000236 10 H -0.000235 11 O -0.000103 12 O 0.235159 13 H 0.390813 Mulliken atomic charges: 1 1 C -0.188021 2 H 0.163662 3 H 0.125787 4 H 0.125796 5 C -0.050133 6 H 0.137892 7 H 0.137805 8 C -0.011659 9 H 0.125027 10 H 0.125119 11 O -0.461583 12 O -0.627917 13 H 0.398226 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.227224 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.225564 6 H 0.000000 7 H 0.000000 8 C 0.238487 9 H 0.000000 10 H 0.000000 11 O -0.461583 12 O -0.229691 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.559087 2 H -0.023751 3 H -0.079051 4 H -0.079032 5 C 0.524423 6 H -0.081011 7 H -0.080996 8 C 0.533442 9 H -0.086443 10 H -0.086381 11 O -0.745050 12 O -0.599252 13 H 0.244014 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.377253 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.362417 6 H 0.000000 7 H 0.000000 8 C 0.360618 9 H 0.000000 10 H 0.000000 11 O -0.745050 12 O -0.355238 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 598.6047 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1119 Y= 0.5554 Z= 0.0097 Tot= 0.5666 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.5416 YY= -32.6641 ZZ= -31.6361 XY= 5.3085 XZ= 0.0239 YZ= 0.0024 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.0724 YY= -3.0502 ZZ= -2.0222 XY= 5.3085 XZ= 0.0239 YZ= 0.0024 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.2265 YYY= 1.4559 ZZZ= 0.0015 XYY= 1.4215 XXY= 11.0434 XXZ= 0.0797 XZZ= 1.7141 YZZ= 0.2983 YYZ= -0.0027 XYZ= 0.0025 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -478.0334 YYYY= -86.0805 ZZZZ= -50.3668 XXXY= 16.5230 XXXZ= 0.2624 YYYX= -3.9547 YYYZ= 0.0029 ZZZX= 0.0103 ZZZY= 0.0005 XXYY= -117.4926 XXZZ= -112.2537 YYZZ= -21.6005 XXYZ= 0.0068 YYXZ= 0.0056 ZZXY= 0.4540 N-N= 1.885217646214D+02 E-N=-1.007478070728D+03 KE= 2.671631979875D+02 Exact polarizability: 49.789 0.572 36.961 0.011 0.005 35.124 Approx polarizability: 55.392 -0.903 52.070 0.013 0.008 47.316 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000176089 0.000697551 -0.000006606 2 1 0.000157023 -0.000061293 0.000001675 3 1 0.000026154 -0.000069293 -0.000196529 4 1 0.000024399 -0.000068213 0.000195913 5 6 -0.000420481 0.000888827 -0.000012798 6 1 0.000062763 -0.000179057 0.000258499 7 1 0.000045252 -0.000182324 -0.000249893 8 6 -0.000360135 0.000704490 -0.000010249 9 1 -0.000060453 -0.000101376 0.000207881 10 1 -0.000075550 -0.000102674 -0.000201736 11 8 -0.000019174 -0.001075403 0.000008743 12 8 0.000555978 -0.000785145 0.000021680 13 1 -0.000111864 0.000333910 -0.000016580 ------------------------------------------------------------------- Cartesian Forces: Max 0.001075403 RMS 0.000348946 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. 91 basis functions, 172 primitive gaussians, 91 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.5217646214 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 188.5217646214 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -269.545880441 A.U. after 8 cycles Convg = 0.4841D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 91 NOA= 21 NOB= 21 NVA= 70 NVB= 70 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.03D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 40.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14640 -19.14413 -10.22810 -10.22571 -10.22541 Alpha occ. eigenvalues -- -1.03193 -1.01441 -0.75093 -0.66630 -0.60106 Alpha occ. eigenvalues -- -0.51860 -0.48678 -0.46034 -0.45410 -0.43497 Alpha occ. eigenvalues -- -0.38151 -0.37219 -0.33438 -0.31473 -0.26775 Alpha occ. eigenvalues -- -0.25285 Alpha virt. eigenvalues -- 0.06762 0.09722 0.13382 0.14886 0.15170 Alpha virt. eigenvalues -- 0.16162 0.17716 0.18236 0.21334 0.21632 Alpha virt. eigenvalues -- 0.24583 0.28161 0.50710 0.52660 0.57023 Alpha virt. eigenvalues -- 0.57269 0.58401 0.58991 0.65013 0.73180 Alpha virt. eigenvalues -- 0.73368 0.79324 0.81513 0.82564 0.85808 Alpha virt. eigenvalues -- 0.85945 0.90027 0.90132 0.92952 0.95844 Alpha virt. eigenvalues -- 0.99182 1.01792 1.02721 1.06209 1.14742 Alpha virt. eigenvalues -- 1.27013 1.34492 1.40752 1.43213 1.44647 Alpha virt. eigenvalues -- 1.49303 1.53452 1.61319 1.73934 1.78753 Alpha virt. eigenvalues -- 1.84649 1.89908 1.95891 2.01011 2.04855 Alpha virt. eigenvalues -- 2.07614 2.11694 2.13223 2.14037 2.24629 Alpha virt. eigenvalues -- 2.29146 2.32343 2.41463 2.46455 2.52325 Alpha virt. eigenvalues -- 2.55937 2.63609 2.72442 2.90002 2.97465 Alpha virt. eigenvalues -- 3.70776 3.98209 4.20629 4.24612 4.45076 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.869349 0.385269 0.363860 0.357981 0.005229 -0.000097 2 H 0.385269 0.553894 -0.033203 -0.034836 -0.000255 0.000010 3 H 0.363860 -0.033203 0.618527 -0.051791 -0.000051 -0.000042 4 H 0.357981 -0.034836 -0.051791 0.641785 -0.000038 0.000039 5 C 0.005229 -0.000255 -0.000051 -0.000038 4.842888 0.362410 6 H -0.000097 0.000010 -0.000042 0.000039 0.362410 0.631896 7 H -0.000105 0.000009 0.000039 -0.000044 0.357175 -0.057463 8 C -0.041361 0.005866 -0.007867 -0.008587 0.380844 -0.039550 9 H -0.006365 -0.000121 -0.002600 0.013663 -0.038858 0.007275 10 H -0.005710 -0.000120 0.012948 -0.002601 -0.037681 -0.009602 11 O 0.261574 -0.033851 -0.038077 -0.038990 -0.040278 0.005336 12 O -0.000062 0.000000 0.000003 0.000003 0.238807 -0.035731 13 H 0.000004 0.000000 0.000000 0.000000 -0.021793 -0.003958 7 8 9 10 11 12 1 C -0.000105 -0.041361 -0.006365 -0.005710 0.261574 -0.000062 2 H 0.000009 0.005866 -0.000121 -0.000120 -0.033851 0.000000 3 H 0.000039 -0.007867 -0.002600 0.012948 -0.038077 0.000003 4 H -0.000044 -0.008587 0.013663 -0.002601 -0.038990 0.000003 5 C 0.357175 0.380844 -0.038858 -0.037681 -0.040278 0.238807 6 H -0.057463 -0.039550 0.007275 -0.009602 0.005336 -0.035731 7 H 0.654662 -0.040773 -0.010002 0.007277 0.005521 -0.036762 8 C -0.040773 4.867494 0.349246 0.354917 0.233996 -0.046629 9 H -0.010002 0.349246 0.657317 -0.059164 -0.039320 0.005799 10 H 0.007277 0.354917 -0.059164 0.634834 -0.038308 0.005591 11 O 0.005521 0.233996 -0.039320 -0.038308 8.187987 0.001035 12 O -0.036762 -0.046629 0.005799 0.005591 0.001035 8.256076 13 H -0.004157 0.006314 -0.000241 -0.000224 -0.000103 0.234343 13 1 C 0.000004 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C -0.021793 6 H -0.003958 7 H -0.004157 8 C 0.006314 9 H -0.000241 10 H -0.000224 11 O -0.000103 12 O 0.234343 13 H 0.393269 Mulliken atomic charges: 1 1 C -0.189565 2 H 0.157339 3 H 0.138254 4 H 0.123417 5 C -0.048399 6 H 0.139479 7 H 0.124623 8 C -0.013911 9 H 0.123371 10 H 0.137842 11 O -0.466521 12 O -0.622473 13 H 0.396545 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.229444 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.215702 6 H 0.000000 7 H 0.000000 8 C 0.247302 9 H 0.000000 10 H 0.000000 11 O -0.466521 12 O -0.225928 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.558091 2 H -0.029103 3 H -0.068263 4 H -0.081057 5 C 0.528687 6 H -0.080528 7 H -0.092904 8 C 0.529080 9 H -0.087129 10 H -0.075604 11 O -0.749297 12 O -0.593660 13 H 0.241688 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.379667 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.355256 6 H 0.000000 7 H 0.000000 8 C 0.366347 9 H 0.000000 10 H 0.000000 11 O -0.749297 12 O -0.351973 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 598.6103 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1092 Y= 0.3779 Z= -0.1588 Tot= 0.4242 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.5779 YY= -32.6597 ZZ= -31.6118 XY= 5.3487 XZ= 0.0848 YZ= 0.0331 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.0386 YY= -3.0432 ZZ= -1.9954 XY= 5.3487 XZ= 0.0848 YZ= 0.0331 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.3751 YYY= 1.0440 ZZZ= -0.3603 XYY= 1.3169 XXY= 10.3980 XXZ= -0.4620 XZZ= 1.6052 YZZ= 0.1069 YYZ= -0.2340 XYZ= -0.1490 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -479.0037 YYYY= -86.0955 ZZZZ= -50.2793 XXXY= 17.1662 XXXZ= 0.9643 YYYX= -3.9266 YYYZ= 0.0493 ZZZX= 0.1639 ZZZY= 0.0798 XXYY= -117.4772 XXZZ= -112.1421 YYZZ= -21.5711 XXYZ= 0.1882 YYXZ= 0.0475 ZZXY= 0.4950 N-N= 1.885217646214D+02 E-N=-1.007483326376D+03 KE= 2.671642369533D+02 Exact polarizability: 49.800 0.532 36.970 -0.015 -0.042 35.077 Approx polarizability: 55.395 -0.957 52.057 -0.019 -0.072 47.251 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000094392 -0.000071048 -0.000815544 2 1 0.000018995 0.000005788 -0.000127540 3 1 -0.000015745 0.000226629 0.000271696 4 1 0.000053304 -0.000178646 0.000257863 5 6 0.000031681 0.000014439 -0.000844563 6 1 0.000037639 -0.000206398 0.000263240 7 1 0.000019706 0.000165771 0.000240560 8 6 -0.000080384 -0.000084560 -0.000876002 9 1 -0.000067890 -0.000137920 0.000243372 10 1 0.000032679 0.000207187 0.000261774 11 8 0.000029801 0.000002056 0.000796775 12 8 0.000015061 0.000070803 0.001015014 13 1 0.000019546 -0.000014101 -0.000686646 ------------------------------------------------------------------- Cartesian Forces: Max 0.001015014 RMS 0.000356465 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. 91 basis functions, 172 primitive gaussians, 91 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.5217646214 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 188.5217646214 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -269.545894783 A.U. after 8 cycles Convg = 0.4073D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 91 NOA= 21 NOB= 21 NVA= 70 NVB= 70 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.25D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 40.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14640 -19.14413 -10.22809 -10.22571 -10.22541 Alpha occ. eigenvalues -- -1.03193 -1.01440 -0.75093 -0.66629 -0.60106 Alpha occ. eigenvalues -- -0.51859 -0.48677 -0.46033 -0.45410 -0.43498 Alpha occ. eigenvalues -- -0.38151 -0.37218 -0.33438 -0.31472 -0.26775 Alpha occ. eigenvalues -- -0.25285 Alpha virt. eigenvalues -- 0.06764 0.09724 0.13383 0.14878 0.15177 Alpha virt. eigenvalues -- 0.16162 0.17715 0.18239 0.21334 0.21633 Alpha virt. eigenvalues -- 0.24583 0.28162 0.50710 0.52660 0.57023 Alpha virt. eigenvalues -- 0.57270 0.58401 0.58993 0.65013 0.73194 Alpha virt. eigenvalues -- 0.73354 0.79324 0.81512 0.82566 0.85807 Alpha virt. eigenvalues -- 0.85945 0.90021 0.90138 0.92951 0.95844 Alpha virt. eigenvalues -- 0.99182 1.01791 1.02722 1.06209 1.14742 Alpha virt. eigenvalues -- 1.27013 1.34492 1.40752 1.43213 1.44647 Alpha virt. eigenvalues -- 1.49303 1.53453 1.61319 1.73934 1.78754 Alpha virt. eigenvalues -- 1.84649 1.89908 1.95892 2.01011 2.04855 Alpha virt. eigenvalues -- 2.07614 2.11694 2.13223 2.14037 2.24630 Alpha virt. eigenvalues -- 2.29146 2.32343 2.41464 2.46455 2.52326 Alpha virt. eigenvalues -- 2.55938 2.63610 2.72442 2.90002 2.97466 Alpha virt. eigenvalues -- 3.70776 3.98209 4.20630 4.24612 4.45076 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.869350 0.385264 0.357987 0.363865 0.005230 -0.000105 2 H 0.385264 0.553918 -0.034841 -0.033200 -0.000255 0.000010 3 H 0.357987 -0.034841 0.641766 -0.051787 -0.000040 -0.000044 4 H 0.363865 -0.033200 -0.051787 0.618499 -0.000049 0.000039 5 C 0.005230 -0.000255 -0.000040 -0.000049 4.842875 0.357246 6 H -0.000105 0.000010 -0.000044 0.000039 0.357246 0.654653 7 H -0.000098 0.000009 0.000039 -0.000042 0.362347 -0.057460 8 C -0.041363 0.005866 -0.008573 -0.007879 0.380855 -0.040992 9 H -0.005726 -0.000119 -0.002607 0.012974 -0.037574 0.007280 10 H -0.006346 -0.000122 0.013634 -0.002594 -0.038968 -0.009980 11 O 0.261570 -0.033852 -0.038982 -0.038084 -0.040279 0.005558 12 O -0.000062 0.000000 0.000003 0.000002 0.238810 -0.036848 13 H 0.000004 0.000000 0.000000 0.000000 -0.021795 -0.004061 7 8 9 10 11 12 1 C -0.000098 -0.041363 -0.005726 -0.006346 0.261570 -0.000062 2 H 0.000009 0.005866 -0.000119 -0.000122 -0.033852 0.000000 3 H 0.000039 -0.008573 -0.002607 0.013634 -0.038982 0.000003 4 H -0.000042 -0.007879 0.012974 -0.002594 -0.038084 0.000002 5 C 0.362347 0.380855 -0.037574 -0.038968 -0.040279 0.238810 6 H -0.057460 -0.040992 0.007280 -0.009980 0.005558 -0.036848 7 H 0.631881 -0.039336 -0.009622 0.007272 0.005299 -0.035646 8 C -0.039336 4.867479 0.354798 0.349377 0.233997 -0.046630 9 H -0.009622 0.354798 0.634951 -0.059162 -0.038304 0.005588 10 H 0.007272 0.349377 -0.059162 0.657179 -0.039325 0.005801 11 O 0.005299 0.233997 -0.038304 -0.039325 8.188005 0.001035 12 O -0.035646 -0.046630 0.005588 0.005801 0.001035 8.256101 13 H -0.004051 0.006314 -0.000225 -0.000239 -0.000103 0.234356 13 1 C 0.000004 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C -0.021795 6 H -0.004061 7 H -0.004051 8 C 0.006314 9 H -0.000225 10 H -0.000239 11 O -0.000103 12 O 0.234356 13 H 0.393223 Mulliken atomic charges: 1 1 C -0.189570 2 H 0.157321 3 H 0.123445 4 H 0.138255 5 C -0.048403 6 H 0.124705 7 H 0.139407 8 C -0.013913 9 H 0.137748 10 H 0.123472 11 O -0.466535 12 O -0.622512 13 H 0.396578 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.229451 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.215709 6 H 0.000000 7 H 0.000000 8 C 0.247307 9 H 0.000000 10 H 0.000000 11 O -0.466535 12 O -0.225933 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.558087 2 H -0.029118 3 H -0.081044 4 H -0.068252 5 C 0.528684 6 H -0.092922 7 H -0.080501 8 C 0.529080 9 H -0.075669 10 H -0.087060 11 O -0.749309 12 O -0.593711 13 H 0.241734 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.379673 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.355261 6 H 0.000000 7 H 0.000000 8 C 0.366352 9 H 0.000000 10 H 0.000000 11 O -0.749309 12 O -0.351978 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 598.6098 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1093 Y= 0.3779 Z= 0.1781 Tot= 0.4319 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.5775 YY= -32.6600 ZZ= -31.6113 XY= 5.3489 XZ= -0.0373 YZ= -0.0280 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.0388 YY= -3.0437 ZZ= -1.9950 XY= 5.3489 XZ= -0.0373 YZ= -0.0280 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.3780 YYY= 1.0442 ZZZ= 0.3634 XYY= 1.3172 XXY= 10.3987 XXZ= 0.6207 XZZ= 1.6046 YZZ= 0.1068 YYZ= 0.2284 XYZ= 0.1537 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -478.9974 YYYY= -86.0971 ZZZZ= -50.2766 XXXY= 17.1684 XXXZ= -0.4421 YYYX= -3.9270 YYYZ= -0.0426 ZZZX= -0.1440 ZZZY= -0.0788 XXYY= -117.4783 XXZZ= -112.1398 YYZZ= -21.5708 XXYZ= -0.1736 YYXZ= -0.0359 ZZXY= 0.4958 N-N= 1.885217646214D+02 E-N=-1.007483448876D+03 KE= 2.671642287865D+02 Exact polarizability: 49.800 0.532 36.970 0.037 0.052 35.076 Approx polarizability: 55.395 -0.957 52.057 0.045 0.087 47.250 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000095220 -0.000071062 0.000802420 2 1 0.000018605 0.000006314 0.000130352 3 1 0.000054958 -0.000178962 -0.000256736 4 1 -0.000017643 0.000226045 -0.000272978 5 6 0.000032428 0.000012632 0.000819909 6 1 0.000036233 0.000169993 -0.000231573 7 1 0.000020196 -0.000210238 -0.000255142 8 6 -0.000080628 -0.000084353 0.000855234 9 1 0.000048486 0.000208145 -0.000256007 10 1 -0.000082915 -0.000139101 -0.000236703 11 8 0.000030439 0.000002638 -0.000780440 12 8 0.000017566 0.000075436 -0.000974303 13 1 0.000017495 -0.000017487 0.000655966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000974303 RMS 0.000347296 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= 2.1911076975D-04 Isotropic polarizability= 40.62 Bohr**3. 1 2 3 1 0.498013D+02 2 0.532215D+00 0.369692D+02 3 0.107744D-01 0.515433D-02 0.350757D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 9.5692221429D-06 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 23 D= 7.9546196100D-04 Max difference in off-diagonal hyperpolarizabilities= 2.4504288899D-03 ZZX Final packed hyperpolarizability: K= 1 block: 1 1 -0.157621D+02 K= 2 block: 1 2 1 0.638807D+01 2 -0.208069D+02 0.503622D+01 K= 3 block: 1 2 3 1 0.146822D+00 2 0.670951D-01 -0.103542D+00 3 -0.138386D+02 -0.249138D+02 0.211697D+00 Full mass-weighted force constant matrix: Low frequencies --- -0.0008 -0.0005 0.0000 5.8979 7.3240 26.7245 Low frequencies --- 101.0097 119.0517 201.1760 Diagonal vibrational polarizability: 11.7381281 3.4008202 96.5973052 Diagonal vibrational hyperpolarizability: -0.1763192 5.0356877 1.5555340 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 -- 100.9287 119.0503 201.1760 Red. masses -- 2.6413 2.2463 3.2610 Frc consts -- 0.0159 0.0188 0.0778 IR Inten -- 2.5615 18.3596 7.8732 Raman Activ -- 0.1271 0.1016 0.0610 Depolar (P) -- 0.7500 0.7500 0.2721 Depolar (U) -- 0.8571 0.8571 0.4278 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.20 0.00 0.00 0.03 -0.09 0.20 0.00 2 1 0.00 0.00 0.31 0.00 0.00 -0.30 0.11 0.42 0.00 3 1 -0.21 -0.09 0.29 0.05 -0.33 0.26 -0.27 0.24 0.00 4 1 0.21 0.09 0.29 -0.05 0.33 0.26 -0.27 0.23 0.00 5 6 0.00 0.00 0.02 0.00 0.00 0.19 -0.08 -0.11 0.00 6 1 0.15 0.10 0.10 -0.10 0.21 0.35 -0.23 -0.10 0.00 7 1 -0.15 -0.10 0.10 0.10 -0.22 0.35 -0.23 -0.10 -0.01 8 6 0.00 0.00 -0.25 0.00 0.00 0.09 -0.01 -0.23 0.00 9 1 -0.05 -0.17 -0.37 -0.14 0.06 0.14 -0.04 -0.22 0.01 10 1 0.05 0.17 -0.37 0.14 -0.06 0.14 -0.04 -0.22 -0.01 11 8 0.00 0.00 -0.14 0.00 0.00 -0.16 0.07 -0.11 0.00 12 8 0.00 0.00 0.11 0.00 0.00 -0.15 0.13 0.17 0.00 13 1 0.00 0.00 0.26 0.00 0.00 0.06 -0.01 0.39 0.00 4 5 6 A A A Frequencies -- 240.8685 253.6730 435.2432 Red. masses -- 1.2288 1.0906 4.0509 Frc consts -- 0.0420 0.0413 0.4521 IR Inten -- 16.3482 111.2516 0.3965 Raman Activ -- 0.6048 4.9207 3.4243 Depolar (P) -- 0.7500 0.7500 0.2831 Depolar (U) -- 0.8571 0.8571 0.4413 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.30 0.00 0.00 2 1 0.00 0.00 0.59 0.00 0.00 -0.09 0.16 -0.15 0.00 3 1 -0.29 0.36 -0.21 0.05 -0.04 0.02 0.43 -0.03 0.01 4 1 0.29 -0.36 -0.21 -0.05 0.04 0.02 0.43 -0.03 -0.01 5 6 0.00 0.00 0.02 0.00 0.00 -0.05 -0.22 -0.06 0.00 6 1 -0.04 0.00 0.02 0.00 -0.01 -0.06 -0.33 -0.06 0.00 7 1 0.04 0.00 0.02 0.00 0.01 -0.06 -0.33 -0.06 0.00 8 6 0.00 0.00 0.07 0.00 0.00 0.00 -0.05 -0.11 0.00 9 1 -0.06 0.12 0.16 0.04 0.02 0.02 -0.14 -0.10 0.01 10 1 0.06 -0.12 0.16 -0.04 -0.02 0.02 -0.14 -0.11 -0.01 11 8 0.00 0.00 -0.10 0.00 0.00 0.03 0.19 0.10 0.00 12 8 0.00 0.00 -0.03 0.00 0.00 -0.05 -0.20 0.05 0.00 13 1 0.00 0.00 0.17 0.00 0.00 0.98 -0.22 0.08 0.00 7 8 9 A A A Frequencies -- 445.6729 845.4891 999.8911 Red. masses -- 3.7588 1.0915 4.3879 Frc consts -- 0.4399 0.4597 2.5847 IR Inten -- 5.6621 1.4950 51.4306 Raman Activ -- 0.6072 0.0699 6.2306 Depolar (P) -- 0.7407 0.7499 0.4468 Depolar (U) -- 0.8510 0.8571 0.6176 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.08 0.00 0.00 0.00 0.00 0.26 0.07 0.00 2 1 0.20 0.32 0.00 0.00 0.00 0.02 0.54 0.37 0.00 3 1 -0.24 0.12 -0.01 -0.03 -0.01 0.01 0.00 0.11 -0.02 4 1 -0.24 0.12 0.01 0.03 0.01 0.01 0.01 0.11 0.02 5 6 -0.01 0.21 0.00 0.00 0.00 0.06 -0.05 0.04 0.00 6 1 0.03 0.20 -0.01 -0.25 -0.37 -0.22 0.13 0.05 0.01 7 1 0.03 0.20 0.01 0.25 0.37 -0.22 0.13 0.05 -0.01 8 6 0.19 -0.01 0.00 0.00 0.00 0.06 -0.27 0.21 0.00 9 1 0.39 -0.01 0.00 -0.25 -0.37 -0.22 -0.27 0.16 -0.02 10 1 0.39 -0.01 0.00 0.25 0.37 -0.22 -0.27 0.16 0.01 11 8 0.10 -0.21 0.00 0.00 0.00 -0.02 -0.05 -0.27 0.00 12 8 -0.25 -0.03 0.00 0.00 0.00 -0.02 0.08 -0.05 0.00 13 1 -0.05 -0.34 0.00 0.00 0.00 0.04 -0.05 0.15 0.00 10 11 12 A A A Frequencies -- 1038.1861 1092.6613 1169.8809 Red. masses -- 2.2900 5.0292 1.4075 Frc consts -- 1.4542 3.5377 1.1349 IR Inten -- 30.7481 51.3476 0.2745 Raman Activ -- 4.1590 7.9539 8.4618 Depolar (P) -- 0.1970 0.5654 0.7500 Depolar (U) -- 0.3292 0.7224 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 0.00 0.01 -0.03 0.00 0.00 0.00 0.08 2 1 -0.12 -0.12 0.00 0.14 0.11 0.00 0.00 0.00 -0.16 3 1 0.15 -0.01 0.02 -0.10 0.00 -0.01 0.31 0.21 -0.10 4 1 0.15 -0.01 -0.02 -0.10 0.00 0.01 -0.31 -0.21 -0.10 5 6 0.13 0.18 0.00 0.35 -0.27 0.00 0.00 0.00 0.12 6 1 0.09 0.18 0.00 0.44 -0.19 0.02 0.15 -0.34 -0.13 7 1 0.09 0.18 0.00 0.45 -0.19 -0.02 -0.16 0.34 -0.13 8 6 -0.14 -0.21 0.00 -0.05 0.05 0.00 0.00 0.00 -0.12 9 1 -0.31 -0.21 0.00 -0.26 0.00 -0.03 -0.19 0.34 0.12 10 1 -0.31 -0.21 0.00 -0.26 0.00 0.02 0.18 -0.33 0.12 11 8 -0.03 0.00 0.00 0.01 -0.04 0.00 0.00 0.00 0.00 12 8 0.00 0.03 0.00 -0.25 0.24 0.00 0.00 0.00 -0.04 13 1 0.38 -0.55 0.00 -0.15 0.04 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 1177.1221 1198.0902 1226.6035 Red. masses -- 3.8570 1.3413 1.5187 Frc consts -- 3.1488 1.1343 1.3462 IR Inten -- 124.1908 1.1625 108.7842 Raman Activ -- 4.2362 3.2613 0.2181 Depolar (P) -- 0.5271 0.7500 0.3182 Depolar (U) -- 0.6903 0.8571 0.4828 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.22 0.00 0.00 0.00 0.12 0.10 -0.08 0.00 2 1 -0.31 -0.27 0.00 0.00 0.00 -0.22 0.48 0.33 0.00 3 1 0.40 0.06 0.06 0.44 0.31 -0.16 -0.33 0.07 -0.06 4 1 0.38 0.05 -0.07 -0.44 -0.31 -0.16 -0.34 0.07 0.06 5 6 0.02 -0.06 0.00 0.00 0.00 -0.08 0.00 -0.02 0.00 6 1 0.07 -0.08 -0.01 -0.24 0.24 0.09 -0.28 -0.04 -0.01 7 1 0.06 -0.07 0.01 0.24 -0.24 0.09 -0.28 -0.04 0.01 8 6 0.16 -0.08 0.00 0.00 0.00 0.05 0.09 -0.02 0.00 9 1 0.31 -0.04 0.01 -0.04 -0.15 -0.06 -0.07 0.01 0.01 10 1 0.32 -0.05 -0.01 0.04 0.15 -0.06 -0.08 0.02 -0.01 11 8 -0.31 -0.06 0.00 0.00 0.00 -0.07 -0.11 0.06 0.00 12 8 -0.03 0.01 0.00 0.00 0.00 0.03 0.00 0.02 0.00 13 1 -0.15 0.19 0.00 0.00 0.00 0.00 0.26 -0.37 0.00 16 17 18 A A A Frequencies -- 1243.9562 1278.3004 1313.3625 Red. masses -- 1.1715 1.3859 1.1083 Frc consts -- 1.0681 1.3343 1.1264 IR Inten -- 6.9521 15.5943 0.7454 Raman Activ -- 0.1421 7.1846 21.2538 Depolar (P) -- 0.7496 0.6779 0.7500 Depolar (U) -- 0.8569 0.8081 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 -0.04 0.06 0.00 0.00 0.00 0.00 2 1 0.00 0.00 -0.05 -0.25 -0.16 0.00 0.00 0.00 0.00 3 1 0.10 0.08 -0.04 0.20 -0.04 0.04 0.01 0.00 0.00 4 1 -0.09 -0.08 -0.04 0.20 -0.04 -0.04 -0.01 0.00 0.00 5 6 0.00 0.00 0.05 0.01 -0.08 0.00 0.00 0.00 -0.07 6 1 0.42 -0.15 -0.05 -0.39 -0.09 -0.01 0.49 0.11 0.02 7 1 -0.42 0.15 -0.05 -0.38 -0.09 0.01 -0.49 -0.11 0.02 8 6 0.00 0.00 0.08 0.00 0.11 0.00 0.00 0.00 0.07 9 1 0.46 -0.23 -0.08 0.01 0.10 0.00 -0.48 -0.11 -0.02 10 1 -0.46 0.23 -0.08 0.02 0.10 0.00 0.48 0.11 -0.02 11 8 0.00 0.00 -0.06 0.03 -0.07 0.00 0.00 0.00 0.01 12 8 0.00 0.00 -0.03 0.01 0.05 0.00 0.00 0.00 -0.01 13 1 0.00 0.00 -0.01 0.39 -0.55 0.00 0.00 0.00 -0.01 19 20 21 A A A Frequencies -- 1404.0712 1490.6481 1508.4787 Red. masses -- 1.3132 1.3902 1.2702 Frc consts -- 1.5253 1.8201 1.7030 IR Inten -- 20.4002 4.5203 1.1274 Raman Activ -- 1.6080 8.3016 7.4977 Depolar (P) -- 0.7459 0.7303 0.6369 Depolar (U) -- 0.8545 0.8441 0.7782 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 -0.05 -0.03 0.00 -0.09 -0.01 0.00 2 1 0.13 0.11 0.00 0.27 0.29 0.00 0.36 0.44 0.00 3 1 0.05 0.07 -0.06 0.30 0.06 -0.09 0.44 -0.09 0.00 4 1 0.05 0.07 0.06 0.30 0.06 0.09 0.44 -0.09 0.00 5 6 -0.06 -0.04 0.00 0.15 0.04 0.00 -0.08 -0.02 0.00 6 1 0.26 -0.03 0.01 -0.43 -0.01 -0.04 0.22 0.03 0.03 7 1 0.26 -0.03 -0.01 -0.43 -0.01 0.04 0.22 0.03 -0.03 8 6 -0.13 -0.03 0.00 -0.07 -0.01 0.00 0.08 0.02 0.00 9 1 0.57 0.01 0.03 0.22 -0.06 -0.02 -0.20 -0.13 -0.10 10 1 0.57 0.01 -0.03 0.22 -0.06 0.02 -0.20 -0.13 0.10 11 8 0.00 0.04 0.00 -0.02 0.01 0.00 -0.02 0.00 0.00 12 8 0.01 0.04 0.00 -0.01 -0.04 0.00 0.01 0.02 0.00 13 1 0.22 -0.29 0.00 -0.21 0.27 0.00 0.09 -0.12 0.00 22 23 24 A A A Frequencies -- 1514.9058 1534.7227 1557.1860 Red. masses -- 1.0483 1.0652 1.0849 Frc consts -- 1.4174 1.4783 1.5499 IR Inten -- 4.7792 9.7882 2.1788 Raman Activ -- 21.5286 6.9736 28.4454 Depolar (P) -- 0.7500 0.7498 0.7227 Depolar (U) -- 0.8571 0.8570 0.8390 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 0.00 -0.05 0.00 0.02 0.02 0.00 2 1 0.00 0.00 0.73 -0.15 -0.19 0.00 0.00 -0.01 0.00 3 1 0.43 -0.21 0.07 0.05 0.50 -0.37 -0.10 -0.17 0.14 4 1 -0.43 0.21 0.07 0.05 0.50 0.37 -0.10 -0.17 -0.14 5 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.06 0.00 6 1 0.00 0.00 0.00 0.02 0.06 0.05 -0.08 0.42 0.32 7 1 0.00 0.00 0.00 0.02 0.06 -0.05 -0.08 0.42 -0.32 8 6 0.00 0.00 0.00 0.02 0.04 0.00 -0.02 0.04 0.00 9 1 0.00 0.00 0.00 -0.05 -0.21 -0.17 0.09 -0.30 -0.23 10 1 0.00 0.00 0.00 -0.05 -0.21 0.17 0.09 -0.30 0.23 11 8 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 1 0.00 0.00 0.00 0.02 -0.02 0.00 -0.01 0.01 0.00 25 26 27 A A A Frequencies -- 1567.1425 2982.2229 2994.7254 Red. masses -- 1.0895 1.0449 1.0467 Frc consts -- 1.5765 5.4752 5.5309 IR Inten -- 3.5348 33.6874 57.7951 Raman Activ -- 0.6901 4.6943 225.0534 Depolar (P) -- 0.7462 0.7047 0.0437 Depolar (U) -- 0.8547 0.8268 0.0838 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.00 -0.01 -0.03 0.00 0.02 0.03 0.00 2 1 0.02 0.02 0.00 0.13 -0.13 0.00 -0.13 0.12 0.00 3 1 0.10 0.12 -0.10 0.04 0.27 0.40 -0.05 -0.27 -0.40 4 1 0.10 0.12 0.10 0.04 0.27 -0.41 -0.05 -0.27 0.40 5 6 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 6 1 -0.01 0.35 0.28 0.00 0.03 -0.04 0.00 0.06 -0.09 7 1 -0.01 0.36 -0.28 0.00 0.03 0.04 0.00 0.06 0.09 8 6 0.01 -0.06 0.00 0.01 0.04 0.00 0.00 0.05 0.00 9 1 -0.06 0.40 0.31 -0.01 -0.27 0.41 0.00 -0.27 0.40 10 1 -0.06 0.40 -0.31 -0.01 -0.27 -0.41 0.00 -0.28 -0.41 11 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 3005.8388 3014.2599 3031.5846 Red. masses -- 1.0546 1.1060 1.1051 Frc consts -- 5.6141 5.9207 5.9840 IR Inten -- 77.1219 14.5253 72.4897 Raman Activ -- 59.3898 118.9780 48.0113 Depolar (P) -- 0.1181 0.7500 0.7500 Depolar (U) -- 0.2112 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.09 2 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 3 1 -0.01 -0.02 -0.03 0.01 0.03 0.04 0.05 0.41 0.57 4 1 -0.01 -0.02 0.03 -0.01 -0.03 0.04 -0.05 -0.41 0.57 5 6 0.00 0.06 0.00 0.00 0.00 0.04 0.00 0.00 0.00 6 1 0.00 -0.39 0.58 0.00 0.19 -0.26 0.00 -0.02 0.03 7 1 0.00 -0.38 -0.57 0.00 -0.20 -0.27 0.00 0.02 0.03 8 6 0.00 0.01 0.00 0.00 0.00 -0.08 0.00 0.00 0.01 9 1 0.00 -0.06 0.09 -0.01 -0.37 0.50 0.01 0.02 -0.03 10 1 0.00 -0.07 -0.10 0.01 0.37 0.50 -0.01 -0.02 -0.03 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 3046.9243 3134.7358 3765.8198 Red. masses -- 1.1113 1.0966 1.0666 Frc consts -- 6.0785 6.3486 8.9118 IR Inten -- 115.7266 34.7186 17.4631 Raman Activ -- 15.8073 91.6926 126.8318 Depolar (P) -- 0.7499 0.4861 0.3086 Depolar (U) -- 0.8571 0.6542 0.4717 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 0.07 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.69 -0.68 0.00 0.00 0.00 0.00 3 1 0.00 -0.01 -0.01 -0.02 -0.08 -0.14 0.00 0.00 0.00 4 1 0.00 0.01 -0.01 -0.02 -0.08 0.14 0.00 0.00 0.00 5 6 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 -0.36 0.50 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.37 0.50 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 -0.20 0.27 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.20 0.27 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.03 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.84 -0.54 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 1 and mass 1.00783 Molecular mass: 76.05243 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 80.56894 836.97072 883.30151 X 0.99966 0.02624 0.00004 Y -0.02624 0.99966 0.00007 Z -0.00004 -0.00007 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.07503 0.10348 0.09806 Rotational constants (GHZ): 22.39996 2.15628 2.04318 Zero-point vibrational energy 298668.2 (Joules/Mol) 71.38341 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 145.21 171.29 289.45 346.56 364.98 (Kelvin) 626.22 641.22 1216.47 1438.62 1493.72 1572.09 1683.20 1693.61 1723.78 1764.81 1789.77 1839.19 1889.63 2020.14 2144.71 2170.36 2179.61 2208.12 2240.44 2254.77 4290.75 4308.74 4324.73 4336.84 4361.77 4383.84 4510.18 5418.17 Zero-point correction= 0.113757 (Hartree/Particle) Thermal correction to Energy= 0.120405 Thermal correction to Enthalpy= 0.121349 Thermal correction to Gibbs Free Energy= 0.083779 Sum of electronic and zero-point Energies= -269.432068 Sum of electronic and thermal Energies= -269.425420 Sum of electronic and thermal Enthalpies= -269.424476 Sum of electronic and thermal Free Energies= -269.462046 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 75.555 21.391 79.073 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.902 Rotational 0.889 2.981 25.591 Vibrational 73.778 15.430 14.580 Vibration 1 0.604 1.948 3.436 Vibration 2 0.609 1.933 3.116 Vibration 3 0.638 1.838 2.122 Vibration 4 0.658 1.778 1.796 Vibration 5 0.665 1.757 1.705 Vibration 6 0.796 1.393 0.842 Vibration 7 0.805 1.370 0.809 Q Log10(Q) Ln(Q) Total Bot 0.291271D-38 -38.535702 -88.731733 Total V=0 0.614668D+14 13.788641 31.749519 Vib (Bot) 0.127889D-50 -50.893167 -117.185847 Vib (Bot) 1 0.203303D+01 0.308143 0.709525 Vib (Bot) 2 0.171694D+01 0.234755 0.540544 Vib (Bot) 3 0.990702D+00 -0.004057 -0.009341 Vib (Bot) 4 0.813735D+00 -0.089517 -0.206120 Vib (Bot) 5 0.768036D+00 -0.114618 -0.263919 Vib (Bot) 6 0.398682D+00 -0.399373 -0.919590 Vib (Bot) 7 0.386131D+00 -0.413266 -0.951579 Vib (V=0) 0.269883D+02 1.431176 3.295405 Vib (V=0) 1 0.259361D+01 0.413904 0.953050 Vib (V=0) 2 0.228826D+01 0.359506 0.827793 Vib (V=0) 3 0.160973D+01 0.206752 0.476064 Vib (V=0) 4 0.145507D+01 0.162885 0.375056 Vib (V=0) 5 0.141645D+01 0.151201 0.348153 Vib (V=0) 6 0.113949D+01 0.056711 0.130581 Vib (V=0) 7 0.113174D+01 0.053747 0.123757 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.260690D+08 7.416125 17.076258 Rotational 0.873655D+05 4.941340 11.377855 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065070 0.000106735 0.000003524 2 1 -0.000009876 -0.000015445 -0.000007893 3 1 -0.000030440 -0.000021030 0.000007178 4 1 -0.000000244 -0.000035720 0.000008500 5 6 -0.000006895 -0.000038690 -0.000001657 6 1 -0.000027929 -0.000000289 -0.000041174 7 1 0.000015458 -0.000006110 -0.000032820 8 6 0.000066571 0.000101050 -0.000018826 9 1 0.000004225 -0.000022420 0.000035695 10 1 -0.000021218 0.000005406 0.000044651 11 8 -0.000019797 -0.000019723 -0.000015884 12 8 -0.000046808 -0.000043042 0.000042647 13 1 0.000011882 -0.000010723 -0.000023941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106735 RMS 0.000036223 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000065( 1) 0.000107( 14) 0.000004( 27) 2 H -0.000010( 2) -0.000015( 15) -0.000008( 28) 3 H -0.000030( 3) -0.000021( 16) 0.000007( 29) 4 H 0.000000( 4) -0.000036( 17) 0.000009( 30) 5 C -0.000007( 5) -0.000039( 18) -0.000002( 31) 6 H -0.000028( 6) 0.000000( 19) -0.000041( 32) 7 H 0.000015( 7) -0.000006( 20) -0.000033( 33) 8 C 0.000067( 8) 0.000101( 21) -0.000019( 34) 9 H 0.000004( 9) -0.000022( 22) 0.000036( 35) 10 H -0.000021( 10) 0.000005( 23) 0.000045( 36) 11 O -0.000020( 11) -0.000020( 24) -0.000016( 37) 12 O -0.000047( 12) -0.000043( 25) 0.000043( 38) 13 H 0.000012( 13) -0.000011( 26) -0.000024( 39) ------------------------------------------------------------------------ Internal Forces: Max 0.000106735 RMS 0.000036223 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 --- 0.00104 0.00128 0.00379 0.00457 0.00544 Eigenvalues --- 0.02023 0.03245 0.03632 0.06597 0.06880 Eigenvalues --- 0.07128 0.07851 0.09193 0.11408 0.11566 Eigenvalues --- 0.12865 0.14484 0.15611 0.17153 0.17990 Eigenvalues --- 0.26381 0.33397 0.35258 0.48911 0.66974 Eigenvalues --- 0.68822 0.73047 0.75995 0.78517 0.82336 Eigenvalues --- 0.85123 0.87799 1.03223 Angle between quadratic step and forces= 79.29 degrees. Linear search not attempted -- first point. TrRot= -0.000496 0.000265 0.000002 -0.000032 0.000071 -0.000032 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.70290 0.00007 0.00000 0.00049 0.00038 1.70329 Y1 3.19780 0.00011 0.00000 0.00011 0.00027 3.19807 Z1 2.65816 0.00000 0.00000 0.00010 -0.00001 2.65814 X2 1.78990 -0.00001 0.00000 -0.00078 -0.00073 1.78917 Y2 3.38984 -0.00002 0.00000 0.00052 0.00068 3.39052 Z2 4.71349 -0.00001 0.00000 0.00008 -0.00005 4.71344 X3 3.64066 -0.00003 0.00000 0.00084 0.00069 3.64135 Y3 3.22530 -0.00002 0.00000 -0.00225 -0.00221 3.22309 Z3 1.89460 0.00001 0.00000 0.00124 0.00098 1.89559 X4 0.67035 0.00000 0.00000 0.00225 0.00219 0.67255 Y4 4.82640 -0.00004 0.00000 0.00047 0.00070 4.82710 Z4 1.87066 0.00001 0.00000 -0.00116 -0.00120 1.86945 X5 -1.12416 -0.00001 0.00000 0.00023 -0.00046 -1.12462 Y5 -2.09255 -0.00004 0.00000 -0.00016 0.00018 -2.09237 Z5 -0.80122 0.00000 0.00000 -0.00027 -0.00018 -0.80140 X6 -0.02745 -0.00003 0.00000 0.00119 0.00048 -0.02696 Y6 -3.57961 0.00000 0.00000 -0.00060 -0.00033 -3.57995 Z6 0.15426 -0.00004 0.00000 -0.00233 -0.00232 0.15194 X7 -2.98377 0.00002 0.00000 0.00105 0.00044 -2.98333 Y7 -1.98210 -0.00001 0.00000 -0.00098 -0.00053 -1.98263 Z7 0.12427 -0.00003 0.00000 0.00133 0.00155 0.12582 X8 0.23171 0.00007 0.00000 -0.00004 -0.00054 0.23117 Y8 0.42150 0.00010 0.00000 0.00037 0.00062 0.42212 Z8 -0.48537 -0.00002 0.00000 0.00010 0.00008 -0.48529 X9 -0.85683 0.00000 0.00000 -0.00011 -0.00058 -0.85741 Y9 1.92660 -0.00002 0.00000 -0.00010 0.00022 1.92682 Z9 -1.42940 0.00004 0.00000 -0.00033 -0.00027 -1.42966 X10 2.09920 -0.00002 0.00000 0.00045 -0.00013 2.09907 Y10 0.32856 0.00001 0.00000 0.00074 0.00087 0.32944 Z10 -1.40482 0.00004 0.00000 0.00136 0.00121 -1.40361 X11 0.46618 -0.00002 0.00000 -0.00135 -0.00164 0.46454 Y11 0.89568 -0.00002 0.00000 0.00084 0.00108 0.89676 Z11 2.13284 -0.00002 0.00000 0.00013 0.00010 2.13294 X12 -1.33957 -0.00005 0.00000 -0.00249 -0.00339 -1.34296 Y12 -2.54073 -0.00004 0.00000 0.00071 0.00106 -2.53967 Z12 -3.44289 0.00004 0.00000 -0.00014 -0.00005 -3.44294 X13 -2.20767 0.00001 0.00000 0.00431 0.00329 -2.20438 Y13 -4.13509 -0.00001 0.00000 -0.00301 -0.00261 -4.13769 Z13 -3.67208 -0.00002 0.00000 0.00000 0.00016 -3.67191 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.003391 0.001800 NO RMS Displacement 0.001247 0.001200 NO Predicted change in Energy=-1.684252D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C3H8O2|PCUSER|12-Dec-2010|0||# B3LYP /6-31G* POP=FULL GFPRINT FREQ=RAMAN||2-Methoxyethanol(CH3OCH2CH2OH)||0 ,1|C,0.9011380055,1.6922024566,1.4066352894|H,0.9471723416,1.793825872 6,2.4942708065|H,1.9265545586,1.7067577917,1.0025816013|H,0.3547360876 ,2.5540220816,0.9899086406|C,-0.5948810598,-1.107330076,-0.4239847312| H,-0.0145233751,-1.8942503851,0.0816322019|H,-1.578944566,-1.048881999 8,0.0657617797|C,0.1226137483,0.2230488736,-0.256847168|H,-0.453414323 1,1.0195142109,-0.7564042161|H,1.1108493784,0.1738690514,-0.7433973501 |O,0.2466918656,0.4739752192,1.1286491205|O,-0.70886785,-1.3444989842, -1.8218984554|H,-1.1682463905,-2.1881940287,-1.9431791256||Version=x86 -Win32-G03RevB.04|State=1-A|HF=-269.545825|RMSD=9.884e-009|RMSF=3.622e -005|Dipole=-0.0655107,-0.1118081,0.0846276|DipoleDeriv=0.5322293,0.19 49513,0.1303075,0.1936051,0.7908739,0.2405037,0.0355308,0.064739,0.351 3527,0.0542613,-0.0261059,-0.0156108,-0.0263332,0.0189096,-0.0323772,- 0.0301423,-0.0593162,-0.1606286,-0.1991339,-0.0520559,0.0262531,0.0027 456,-0.033259,-0.0609879,0.1131314,0.015077,0.0084077,-0.0592984,0.092 0736,-0.0668687,0.0388107,-0.1709916,-0.0099033,-0.0507118,0.1051709,0 .0063045,0.4203907,-0.0358294,0.0684903,-0.0356985,0.3769498,0.1325864 ,0.0654403,0.1259889,0.788712,-0.0482321,0.0860381,-0.0710941,0.069053 4,-0.121071,0.0696169,-0.0613347,0.0465299,-0.0908604,-0.1729925,-0.00 98012,0.0958761,0.0069415,0.000608,-0.0219662,0.0709473,-0.0268148,-0. 0877101,0.426948,-0.0572016,0.0297331,-0.0557937,0.3559522,0.0602847,0 .1396779,0.2645567,0.8043398,-0.0478026,0.0712867,-0.0592028,0.0849997 ,-0.126688,0.0897634,-0.0553753,0.0024019,-0.0697313,-0.1763047,0.0033 874,0.1061263,-0.0114826,-0.0000632,-0.0009739,0.0310845,-0.0455716,-0 .067653,-0.5398741,-0.2295005,-0.1461834,-0.2298277,-0.8477974,-0.2775 819,-0.167088,-0.3167372,-0.8601973,-0.4865681,0.0707053,-0.0967804,0. 0708289,-0.4008557,-0.1852477,-0.1073793,-0.2039285,-0.8936225,0.29637 7,-0.1079478,-0.0010462,-0.1078492,0.1574323,-0.0037169,0.0162193,0.02 79041,0.2712863|Polar=37.2567584,4.0747785,42.6893266,2.9322146,5.5360 194,41.900105|PolarDeriv=-4.2283255,-1.0585041,2.6859758,1.7463534,-0. 0902846,0.1656843,-0.8360178,2.5702735,-1.9019028,-0.0998317,1.6753287 ,0.1688604,2.3370558,-0.3179807,1.9597467,-0.6546951,-1.3611836,-5.557 0718,0.8196179,0.6217185,-0.5358496,2.1344108,0.3086173,0.4610817,-0.2 638171,-0.0726385,0.8643121,0.3087828,2.5578542,0.9426562,0.3068082,0. 3561267,0.7929084,0.9430351,1.8635189,9.8033523,8.3632997,1.5748037,0. 4243986,-0.6739468,0.233067,0.4816119,0.7836368,2.3444791,0.6305897,0. 0700019,-0.8786149,-0.5152898,-1.2924511,-0.1051868,-0.9320774,2.15990 64,0.2317308,-0.4871481,-1.953965,2.3707551,-1.6431378,-0.9751839,-0.1 037712,-0.7120134,0.3308561,-2.0439855,7.7610834,0.0572838,-0.6602068, 0.1256449,-0.9460034,0.136427,-1.326,-1.0122556,1.9408931,-0.5482392,3 .3811697,0.8032599,-3.2565059,-3.2713614,0.5150851,-0.0477829,-0.32665 29,-2.6249539,0.3335873,0.5317994,-2.6119656,0.0619641,-3.9775318,1.74 15652,-1.7287557,1.3000869,2.5734884,0.6341162,1.9433687,-2.0149126,2. 0876174,1.9095843,-0.5982503,0.9664766,-0.7091325,2.2273585,-5.3735189 ,-0.4125186,2.0614194,-1.0822066,1.0053022,-0.7286978,1.4440267,1.5491 192,-2.6059636,2.8406474,-7.2676959,-0.6161327,-0.1405415,2.4404269,-0 .0566534,-1.398189,-0.0181121,-1.3290584,0.1063146,-0.2442188,1.470486 9,0.207642,1.959786,-0.1126727,0.4638962,-3.0000825,-0.1277447,2.72266 97,-3.3385715,-0.8600799,2.6540179,3.3050705,-0.8815531,-0.4312235,-0. 0852814,2.2254015,-0.9847059,-0.8848003,2.168504,-0.9304117,3.1317126, -1.8464454,0.723312,-1.3533742,-2.6375049,-0.7238814,-2.220286,1.63999 1,-1.7700051,-2.0717043,0.5015449,-0.9966344,0.8512191,-1.915913,4.442 2363,0.7748094,-1.6601134,1.5837189,-0.9672904,0.6388803,-0.8176848,-1 .6486548,2.2331607,-2.9849801,6.2349343,0.2337251,0.4782862,-2.350657, 0.5971281,1.8396614,-0.0659444,1.2242702,-0.4161648,0.315017,-1.345442 7,0.041121,-1.4397571,0.3404024,-0.3312508,2.7554433,-0.1552056,-2.888 6746,-0.4836375,-1.5255618,-1.1763834,0.4071874,-0.3954241,-0.3105249, 0.2028758,-2.1027353,-3.2737172,-0.3732668,-0.1052906,-0.5244972,-0.69 93672,0.8714471,0.4699083,0.366712,0.7557661,4.6402934,0.9541154,1.492 5652,2.4000397,-1.0313311,1.3559479,1.1425093,1.2886535,2.4899746,4.80 01728,1.3185513,0.6978654,2.0444533,0.8539277,-0.4646363,0.2225964,-0. 397605,-0.8473765,-5.9641353,-2.2040242,-2.6616274,-2.2079124,-1.56884 9,-1.3854537,-1.1606569,-1.1522832,-2.9924727,-6.9882866,-1.3616094,-3 .3698245,-2.1236554,-0.2721914,-0.509229,-0.9406259,-1.0076356,-1.8635 79,-1.4869485|HyperPolar=31.4674463,11.1764974,-10.045545,28.5701414,- 8.3788353,2.6533653,-5.1122793,0.5413436,1.8202846,36.1355393|PG=C01 [ X(C3H8O2)]|NImag=0||0.54192749,-0.03378753,0.49726334,-0.00570799,-0.0 0964305,0.62393315,-0.05233067,0.00172734,-0.00168242,0.05176469,0.001 64391,-0.05033335,-0.00710176,0.00626787,0.06046154,-0.00734550,-0.017 60596,-0.32000850,0.01072564,0.02430294,0.34367554,-0.25692790,0.01120 601,0.08417956,0.00316959,0.00128269,-0.00013991,0.28520416,0.01349506 ,-0.05267921,-0.00553734,0.00193791,0.00098744,0.00063274,0.00085885,0 .06019740,0.08562611,-0.00331564,-0.09140750,0.03059115,-0.00173393,-0 .01000521,-0.09356988,0.00339606,0.08750256,-0.12447233,0.09859775,-0. 05197503,0.00038637,-0.00034015,0.00073823,-0.01557953,0.02316021,-0.0 1283018,0.12603452,0.09634595,-0.18292838,0.06909469,-0.00081799,0.004 15568,0.00012506,0.00306889,0.00159478,0.00116689,-0.10164947,0.216959 42,-0.05089932,0.07155430,-0.09361247,-0.01812808,0.02450116,-0.010388 27,0.00773931,-0.00975885,0.00581308,0.05543859,-0.07843868,0.08991575 ,-0.00142348,-0.00058748,0.00057741,0.00072128,0.00020920,0.00029454,0 .00055150,0.00006262,-0.00023464,0.00018211,0.00006945,-0.00003780,0.5 8797778,-0.00059531,-0.00220918,0.00098145,0.00018865,0.00097042,0.000 53098,0.00030788,0.00026912,-0.00019832,-0.00017676,0.00063083,-0.0003 1322,-0.02528192,0.55365728,-0.00031138,-0.00064480,-0.00648130,-0.000 92898,-0.00173703,-0.00023697,-0.00029696,0.00012859,0.00011316,0.0002 7455,-0.00017962,0.00012116,-0.01425522,-0.02805858,0.51328453,0.00000 386,-0.00017850,0.00020626,-0.00001199,0.00011880,-0.00002002,0.000010 55,-0.00000121,0.00000822,-0.00009653,0.00007841,-0.00005897,-0.129751 90,0.09826412,-0.05205863,0.13170064,-0.00014266,-0.00002258,-0.000279 20,-0.00008628,-0.00001044,-0.00012757,0.00001005,-0.00000562,0.000044 30,-0.00004281,0.00043745,0.00000288,0.09540598,-0.18502519,0.07293257 ,-0.10395350,0.19579762,0.00017807,-0.00017243,0.00018563,0.00001598,0 .00005474,0.00001280,0.00002520,0.00004107,-0.00000691,-0.00008632,-0. 00002324,-0.00014891,-0.05131340,0.07147857,-0.09140044,0.06238533,-0. 08319407,0.11266322,0.00014036,-0.00006115,-0.00034519,-0.00002505,-0. 00009679,-0.00009564,0.00025867,0.00019249,0.00003874,-0.00000584,-0.0 0000202,0.00003245,-0.25997881,0.01273214,0.08684578,-0.01626471,0.000 98158,0.00668533,0.27509376,-0.00009563,-0.00015017,0.00002041,0.00011 102,0.00000260,-0.00008489,0.00031229,0.00008013,-0.00004466,-0.000011 09,0.00000942,0.00003076,0.01557291,-0.05760990,-0.00362837,0.02374823 ,-0.00014906,-0.00829582,-0.01312920,0.05574621,-0.00023872,0.00005371 ,0.00017573,0.00003523,0.00004165,0.00001206,0.00003166,-0.00008263,-0 .00014654,0.00002041,0.00004326,-0.00000698,0.08514216,-0.00385987,-0. 08866040,-0.01119390,0.00113397,0.00905678,-0.10115261,0.00687293,0.10 935256,-0.00726258,-0.00719378,-0.02311286,-0.00127428,-0.00275954,-0. 00080074,0.00091443,-0.00114010,-0.00358925,0.00133239,0.00167226,0.00 237918,-0.11432340,-0.05441793,0.00343141,0.00887878,0.01814545,0.0016 6934,-0.01623158,-0.03093821,-0.00201980,0.58650337,-0.00696401,-0.017 13461,-0.04313212,-0.00273998,-0.00489931,-0.00144420,0.00143055,0.001 80393,0.00052749,-0.00076770,0.00134639,-0.00271497,-0.05441063,-0.185 44280,0.00662500,-0.01432209,-0.02440934,-0.00126201,0.00180479,0.0007 6078,0.00075094,-0.01898606,0.56143310,-0.00824565,-0.01554766,-0.0217 3291,0.00046449,0.00090471,0.00272336,0.00494962,0.00661500,0.00300083 ,0.00279052,0.00781329,0.00303639,0.00388757,0.00744777,-0.06793552,0. 00701947,0.01402678,0.00232277,0.00758809,0.01311495,0.00229769,-0.012 73857,-0.02492100,0.50924223,0.00063886,0.00226798,0.00028280,0.000110 59,-0.00043484,0.00009691,-0.00038645,0.00018163,0.00011971,-0.0001496 0,-0.00083643,-0.00017272,0.00877606,-0.01428735,0.00701979,-0.0005039 0,-0.00366505,-0.00070116,0.00145594,0.00070296,0.00038466,-0.12682691 ,0.09627467,-0.05032887,0.12949231,-0.00174767,0.00349286,-0.00158758, 0.00000284,0.00024950,0.00011633,0.00026051,-0.00027818,-0.00006969,0. 00135540,0.00077724,0.00149951,0.01763149,-0.02354419,0.01366792,-0.00 355783,-0.00450322,-0.00107342,-0.00008839,0.00182187,0.00000685,0.094 29259,-0.18453145,0.07060030,-0.10267031,0.19530828,0.00227369,0.00727 110,0.00160595,0.00029449,-0.00045239,0.00013420,-0.00045532,-0.000851 94,-0.00011510,0.00036013,-0.00210517,0.00083814,0.00174231,-0.0011733 9,0.00219469,-0.00067559,-0.00119277,-0.00028758,-0.00019956,0.0002902 9,0.00003565,-0.04897295,0.06907824,-0.08875553,0.06083353,-0.08225550 ,0.11150338,0.00234761,-0.00067561,-0.00146259,0.00041060,0.00019636,0 .00004731,0.00026433,0.00164461,0.00132876,-0.00050515,0.00018536,-0.0 0013140,-0.01547365,0.00184622,0.00734279,0.00142512,-0.00010556,-0.00 018483,0.00002311,-0.00321464,-0.00048384,-0.25670347,0.01131198,0.084 36931,-0.01642101,0.00104060,0.00673423,0.27225439,0.00346042,0.001775 50,-0.00058883,-0.00024833,-0.00004435,0.00014264,-0.00059104,0.000364 69,0.00067442,0.00009373,-0.00015488,0.00006553,-0.03029583,0.00071138 ,0.01296376,0.00068379,0.00184727,0.00031941,-0.00331353,-0.00503354,- 0.00118652,0.01328010,-0.05686916,-0.00348173,0.02345045,-0.00046368,- 0.00841266,-0.01168368,0.05521797,0.00480940,0.00588488,0.00161102,-0. 00053441,0.00000024,0.00012564,-0.00195824,-0.00083196,0.00083275,-0.0 0046733,-0.00084660,-0.00011788,-0.00194126,0.00084836,0.00216793,0.00 036586,-0.00002379,0.00003652,-0.00060139,-0.00122944,-0.00028471,0.08 235025,-0.00320951,-0.08651048,-0.01121809,0.00110507,0.00866997,-0.09 997021,0.00607764,0.10880295,-0.10363446,-0.07207239,0.00007639,-0.002 66213,-0.00562238,-0.00333601,-0.01735405,-0.04040305,-0.00760155,0.01 289751,0.00222443,0.00382476,-0.00045281,-0.00137288,-0.02097488,0.000 53552,-0.00027307,0.00029829,0.00144126,0.00179428,0.00000125,-0.07534 605,-0.01093693,-0.01685376,0.00337318,-0.00608552,-0.02237170,0.01060 887,0.00275852,0.02924840,0.17242881,-0.07240258,-0.19909517,-0.000295 21,-0.00587764,-0.01066245,-0.00627835,-0.01773471,-0.01209026,-0.0005 3556,-0.02029539,-0.04248106,-0.00657581,-0.00108489,-0.00252007,-0.03 909406,0.00121398,0.00243892,0.00019881,0.00029711,0.00154054,0.000361 62,-0.01062252,-0.08985540,-0.03374444,-0.00253843,0.00862111,0.019598 64,-0.00096637,0.00089465,-0.00825681,0.13630744,0.35341366,-0.0213768 6,-0.04011537,-0.09378158,-0.02060300,-0.03831235,-0.00575456,-0.00007 987,0.00654388,0.00437880,0.00575027,0.00386916,0.00450745,-0.00319005 ,-0.00619568,-0.01774530,0.00086890,-0.00006593,0.00113619,-0.00053400 ,0.00071040,0.00111946,0.00361243,0.00425188,-0.23170785,-0.00739953,- 0.00159915,-0.03701722,0.00333716,-0.00728737,-0.03650333,0.04139308,0 .08150130,0.41072749,0.00079924,0.00075280,-0.00092334,-0.00024103,-0. 00042746,-0.00017174,-0.00009920,0.00000032,0.00008651,-0.00000772,-0. 00035064,0.00003144,-0.07422126,-0.01484561,-0.01983473,0.00432708,-0. 00578883,-0.01978210,0.01306406,0.00395602,0.02885730,0.00046341,-0.00 249215,-0.02148795,0.00042185,-0.00035930,0.00029036,0.00144225,0.0020 7643,-0.00006728,-0.00211930,-0.00584805,-0.00198048,0.17110877,0.0007 8328,0.00182034,-0.00170267,-0.00042466,-0.00080440,-0.00032062,-0.000 41656,-0.00024215,0.00009185,0.00005931,-0.00033427,0.00012689,-0.0143 4782,-0.09337396,-0.03956786,-0.00244305,0.01212730,0.02064897,0.00034 381,0.00275044,-0.00553804,-0.00217088,-0.00313877,-0.04002435,0.00142 048,0.00256268,0.00012221,0.00029838,0.00156098,0.00031239,-0.00583417 ,-0.00983664,-0.00365443,0.23064969,0.46958588,0.00125535,0.00232684,0 .00013285,-0.00015275,-0.00028702,-0.00025873,-0.00040101,-0.00029272, 0.00004588,-0.00002514,-0.00049793,0.00004834,0.00311806,0.00232874,-0 .23360859,-0.00619177,-0.00383901,-0.03462511,0.00088628,-0.00755029,- 0.03404461,-0.00333436,-0.00649667,-0.01790118,0.00071380,-0.00048595, 0.00105011,-0.00078823,0.00035511,0.00103136,-0.00246445,-0.00457022,0 .00086535,0.04219471,0.08359375,0.36310942,0.00019401,0.00000458,-0.00 011299,-0.00001797,-0.00003768,0.00000694,-0.00002611,0.00001066,0.000 02630,-0.00001620,0.00001180,-0.00001742,-0.00258343,-0.00236126,0.003 74645,-0.00025252,-0.00048529,0.00081025,0.00102883,0.00119108,0.00061 620,-0.00012411,0.00079756,-0.00141426,0.00001907,-0.00007440,0.000146 38,0.00032702,0.00032897,-0.00001570,0.00028363,-0.00044795,0.00020196 ,-0.11493814,-0.20791782,-0.03481049,0.11610595,0.00000678,0.00020061, -0.00022879,-0.00004074,-0.00007290,0.00001091,0.00000459,-0.00000207, -0.00000320,0.00001697,-0.00001262,0.00002050,-0.00294308,-0.00651376, 0.00659247,0.00034886,0.00147689,0.00127941,0.00033917,0.00023068,0.00 140214,0.00083863,0.00093664,-0.00280362,0.00013424,0.00048718,0.00008 335,0.00012235,0.00019317,0.00016952,-0.00048427,-0.00036782,0.0003536 6,-0.20732322,-0.38267745,-0.06458463,0.20897974,0.38612145,-0.0000172 1,-0.00004592,-0.00062008,-0.00009734,-0.00018097,-0.00003137,-0.00002 416,-0.00000189,-0.00000581,0.00001130,-0.00002111,-0.00000581,-0.0237 8967,-0.04381681,-0.01181294,-0.00065516,0.00058184,0.00105504,0.00085 172,-0.00020627,0.00109331,0.00112591,0.00194693,-0.00807981,0.0003691 7,0.00007531,0.00014333,-0.00013845,0.00035860,0.00013824,-0.00123981, -0.00230990,-0.00022490,-0.00721270,-0.01408808,-0.04584510,0.03081639 ,0.05770827,0.06419589||-0.00006507,-0.00010673,-0.00000352,0.00000988 ,0.00001544,0.00000789,0.00003044,0.00002103,-0.00000718,0.00000024,0. 00003572,-0.00000850,0.00000689,0.00003869,0.00000166,0.00002793,0.000 00029,0.00004117,-0.00001546,0.00000611,0.00003282,-0.00006657,-0.0001 0105,0.00001883,-0.00000423,0.00002242,-0.00003570,0.00002122,-0.00000 541,-0.00004465,0.00001980,0.00001972,0.00001588,0.00004681,0.00004304 ,-0.00004265,-0.00001188,0.00001072,0.00002394|||@ THE ... SCIENTISTS WERE WRONG ... THE MOST PERSISTENT PRINCIPLES OF THE UNIVERSE WERE ACCIDENT AND ERROR. -- FRANK HERBERT IN DUNE Job cpu time: 0 days 0 hours 21 minutes 6.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Sun Dec 12 05:34:05 2010.