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= 2880. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 17-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; -------- Thiourea -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.322 0. 0.00009 S 1.36014 0. -0.00012 N -1.04542 1.14902 0.00027 H -0.54163 2.02167 -0.00075 N -1.04543 -1.14902 -0.00009 H -2.0555 -1.17226 0.00158 H -0.54164 -2.02167 0.00072 H -2.0555 1.17227 -0.00138 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 -0.321996 0.000001 0.000089 2 16 0 1.360137 -0.000003 -0.000123 3 7 0 -1.045422 1.149022 0.000275 4 1 0 -0.541629 2.021674 -0.000750 5 7 0 -1.045427 -1.149018 -0.000094 6 1 0 -2.055503 -1.172258 0.001584 7 1 0 -0.541636 -2.021672 0.000716 8 1 0 -2.055498 1.172265 -0.001379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.682132 0.000000 3 N 1.357791 2.665890 0.000000 4 H 2.033569 2.775588 1.007636 0.000000 5 N 1.357791 2.665890 2.298040 3.210467 0.000000 6 H 2.092663 3.611201 2.531522 3.534547 1.010345 7 H 2.033569 2.775588 3.210468 4.043346 1.007636 8 H 2.092663 3.611201 1.010345 1.735885 2.531522 6 7 8 6 H 0.000000 7 H 1.735885 0.000000 8 H 2.344525 3.534546 0.000000 Stoichiometry CH4N2S Framework group C1[X(CH4N2S)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.321996 0.000000 0.000089 2 16 0 -1.360136 0.000000 -0.000123 3 7 0 1.045425 -1.149020 0.000275 4 1 0 0.541632 -2.021673 -0.000750 5 7 0 1.045425 1.149020 -0.000094 6 1 0 2.055500 1.172262 0.001584 7 1 0 0.541632 2.021673 0.000716 8 1 0 2.055501 -1.172261 -0.001379 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5324071 5.0657428 3.4205640 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 0.608483606512 0.000000000000 0.000168577933 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 0.608483606512 0.000000000000 0.000168577933 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 0.608483606512 0.000000000000 0.000168577933 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.608483606512 0.000000000000 0.000168577933 0.8000000000D+00 0.1000000000D+01 Atom S2 Shell 5 S 6 bf 16 - 16 -2.570285486939 0.000000000000 -0.000233371937 0.2191710000D+05 0.1869240849D-02 0.3301490000D+04 0.1423030646D-01 0.7541460000D+03 0.6969623166D-01 0.2127110000D+03 0.2384871083D+00 0.6798960000D+02 0.4833072195D+00 0.2305150000D+02 0.3380741536D+00 Atom S2 Shell 6 SP 6 bf 17 - 20 -2.570285486939 0.000000000000 -0.000233371937 0.4237350000D+03 -0.2376770499D-02 0.4061009982D-02 0.1007100000D+03 -0.3169300665D-01 0.3068129986D-01 0.3215990000D+02 -0.1133170238D+00 0.1304519994D+00 0.1180790000D+02 0.5609001177D-01 0.3272049985D+00 0.4631100000D+01 0.5922551243D+00 0.4528509980D+00 0.1870250000D+01 0.4550060955D+00 0.2560419989D+00 Atom S2 Shell 7 SP 3 bf 21 - 24 -2.570285486939 0.000000000000 -0.000233371937 0.2615840000D+01 -0.2503731142D+00 -0.1451048955D-01 0.9221670000D+00 0.6695676310D-01 0.3102627765D+00 0.3412870000D+00 0.1054506269D+01 0.7544824565D+00 Atom S2 Shell 8 SP 1 bf 25 - 28 -2.570285486939 0.000000000000 -0.000233371937 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S2 Shell 9 D 1 bf 29 - 34 -2.570285486939 0.000000000000 -0.000233371937 0.6500000000D+00 0.1000000000D+01 Atom N3 Shell 10 S 6 bf 35 - 35 1.975566261448 -2.171333529063 0.000519576402 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N3 Shell 11 SP 3 bf 36 - 39 1.975566261448 -2.171333529063 0.000519576402 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N3 Shell 12 SP 1 bf 40 - 43 1.975566261448 -2.171333529063 0.000519576402 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N3 Shell 13 D 1 bf 44 - 49 1.975566261448 -2.171333529063 0.000519576402 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 14 S 3 bf 50 - 50 1.023537032677 -3.820408062878 -0.001417712268 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 15 S 1 bf 51 - 51 1.023537032677 -3.820408062878 -0.001417712268 0.1612777588D+00 0.1000000000D+01 Atom N5 Shell 16 S 6 bf 52 - 52 1.975566079891 2.171333452772 -0.000176813926 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N5 Shell 17 SP 3 bf 53 - 56 1.975566079891 2.171333452772 -0.000176813926 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N5 Shell 18 SP 1 bf 57 - 60 1.975566079891 2.171333452772 -0.000176813926 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N5 Shell 19 D 1 bf 61 - 66 1.975566079891 2.171333452772 -0.000176813926 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 20 S 3 bf 67 - 67 3.884332872120 2.215253600379 0.002993293542 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 21 S 1 bf 68 - 68 3.884332872120 2.215253600379 0.002993293542 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 22 S 3 bf 69 - 69 1.023536636391 3.820408406120 0.001353208545 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 23 S 1 bf 70 - 70 1.023536636391 3.820408406120 0.001353208545 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 24 S 3 bf 71 - 71 3.884333221387 -2.215252920821 -0.002605643759 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 25 S 1 bf 72 - 72 3.884333221387 -2.215252920821 -0.002605643759 0.1612777588D+00 0.1000000000D+01 There are 72 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. 72 basis functions, 152 primitive gaussians, 72 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 156.8172601444 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 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) 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) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4175766. 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) = -548.214591580 A.U. after 14 cycles Convg = 0.4128D-08 -V/T = 2.0051 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 72 NOA= 20 NOB= 20 NVA= 52 NVB= 52 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 3885714. There are 27 degrees of freedom in the 1st order CPHF. 24 vectors were produced by pass 0. AX will form 24 AO Fock derivatives at one time. 24 vectors were produced by pass 1. 24 vectors were produced by pass 2. 24 vectors were produced by pass 3. 24 vectors were produced by pass 4. 18 vectors were produced by pass 5. 3 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.85D-15 Conv= 1.00D-12. Inverted reduced A of dimension 142 with in-core refinement. Isotropic polarizability for W= 0.000000 40.48 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.80862 -14.37366 -14.37365 -10.30722 -7.87123 Alpha occ. eigenvalues -- -5.83706 -5.83025 -5.82745 -0.98277 -0.89467 Alpha occ. eigenvalues -- -0.72237 -0.61934 -0.56423 -0.54673 -0.48990 Alpha occ. eigenvalues -- -0.40900 -0.35923 -0.28297 -0.20864 -0.20039 Alpha virt. eigenvalues -- 0.00945 0.04335 0.08301 0.09520 0.14118 Alpha virt. eigenvalues -- 0.15050 0.28244 0.28743 0.33280 0.41386 Alpha virt. eigenvalues -- 0.43752 0.45459 0.53671 0.57028 0.57959 Alpha virt. eigenvalues -- 0.62763 0.69671 0.70171 0.70515 0.80969 Alpha virt. eigenvalues -- 0.85332 0.85401 0.85491 0.89451 0.90226 Alpha virt. eigenvalues -- 0.91353 0.92321 1.01541 1.09340 1.20849 Alpha virt. eigenvalues -- 1.25636 1.33339 1.36593 1.48770 1.53789 Alpha virt. eigenvalues -- 1.64055 1.70396 1.87149 1.99851 2.00517 Alpha virt. eigenvalues -- 2.25271 2.28687 2.30279 2.39707 2.43443 Alpha virt. eigenvalues -- 2.54977 2.75556 2.89775 3.75986 3.77029 Alpha virt. eigenvalues -- 3.99255 4.25309 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -88.80862 -14.37366 -14.37365 -10.30722 -7.87123 1 1 C 1S 0.00003 0.00000 0.00006 0.99292 -0.00019 2 2S 0.00019 0.00000 0.00032 0.04800 -0.00002 3 2PX -0.00001 0.00000 0.00026 0.00066 0.00017 4 2PY 0.00000 0.00038 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00045 0.00000 -0.00081 -0.01075 0.00217 7 3PX -0.00080 0.00000 -0.00012 0.00170 0.00734 8 3PY 0.00000 -0.00029 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00015 0.00000 0.00007 -0.00883 -0.00082 11 4YY 0.00007 0.00000 0.00012 -0.00850 -0.00033 12 4ZZ 0.00002 0.00000 -0.00002 -0.00941 -0.00006 13 4XY 0.00000 0.00006 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 S 1S 0.99611 0.00000 0.00000 -0.00001 -0.27975 17 2S 0.01486 0.00000 0.00001 0.00000 1.02203 18 2PX 0.00008 0.00000 0.00000 0.00002 0.00634 19 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.02416 0.00000 0.00010 -0.00006 0.07844 22 3PX -0.00018 0.00000 0.00002 0.00009 0.00269 23 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4S 0.00260 0.00000 -0.00002 0.00353 -0.01247 26 4PX -0.00001 0.00000 -0.00004 0.00229 0.00006 27 4PY 0.00000 0.00001 0.00000 0.00000 0.00000 28 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 5XX 0.00848 0.00000 -0.00004 -0.00017 -0.01633 30 5YY 0.00850 0.00000 -0.00002 -0.00014 -0.01806 31 5ZZ 0.00850 0.00000 0.00000 -0.00009 -0.01784 32 5XY 0.00000 -0.00004 0.00000 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 N 1S -0.00001 -0.70039 0.70336 -0.00019 0.00005 36 2S -0.00005 -0.02457 0.02471 -0.00012 0.00013 37 2PX 0.00001 -0.00004 0.00005 0.00018 0.00019 38 2PY -0.00001 -0.00005 0.00001 -0.00026 0.00005 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S 0.00050 -0.00323 0.00327 0.00152 -0.00332 41 3PX 0.00018 -0.00002 -0.00007 -0.00020 -0.00230 42 3PY 0.00022 0.00000 -0.00007 -0.00034 -0.00186 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XX -0.00006 0.00592 -0.00595 -0.00024 0.00032 45 4YY 0.00001 0.00589 -0.00603 -0.00060 0.00007 46 4ZZ -0.00005 0.00595 -0.00599 -0.00003 0.00006 47 4XY 0.00002 -0.00003 0.00002 0.00028 -0.00012 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 H 1S 0.00003 -0.00022 0.00022 0.00000 -0.00053 51 2S -0.00007 0.00040 -0.00047 -0.00038 0.00019 52 5 N 1S -0.00001 0.70336 0.70039 -0.00019 0.00005 53 2S -0.00005 0.02468 0.02460 -0.00012 0.00013 54 2PX 0.00001 0.00004 0.00005 0.00018 0.00019 55 2PY 0.00001 -0.00005 -0.00001 0.00026 -0.00005 56 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 3S 0.00050 0.00324 0.00326 0.00152 -0.00332 58 3PX 0.00018 0.00002 -0.00007 -0.00020 -0.00230 59 3PY -0.00022 0.00000 0.00007 0.00034 0.00186 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 4XX -0.00006 -0.00595 -0.00593 -0.00024 0.00032 62 4YY 0.00001 -0.00592 -0.00600 -0.00060 0.00007 63 4ZZ -0.00005 -0.00598 -0.00597 -0.00003 0.00006 64 4XY -0.00002 -0.00003 -0.00002 -0.00028 0.00012 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 6 H 1S -0.00006 0.00021 0.00022 -0.00002 0.00058 68 2S -0.00007 -0.00044 -0.00038 0.00007 0.00080 69 7 H 1S 0.00003 0.00022 0.00022 0.00000 -0.00053 70 2S -0.00007 -0.00040 -0.00047 -0.00038 0.00019 71 8 H 1S -0.00006 -0.00021 0.00022 -0.00002 0.00058 72 2S -0.00007 0.00043 -0.00038 0.00007 0.00080 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -5.83706 -5.83025 -5.82745 -0.98277 -0.89467 1 1 C 1S -0.00015 0.00000 0.00000 -0.12479 0.00000 2 2S 0.00113 0.00000 0.00000 0.25675 0.00000 3 2PX 0.00028 0.00000 0.00000 0.09081 0.00000 4 2PY 0.00000 0.00000 -0.00024 0.00000 -0.18754 5 2PZ 0.00000 -0.00033 0.00000 0.00000 -0.00001 6 3S -0.00130 0.00000 0.00000 0.06453 0.00000 7 3PX 0.01633 0.00000 0.00000 -0.03603 0.00000 8 3PY 0.00000 0.00001 -0.01129 0.00000 0.00264 9 3PZ 0.00000 0.00018 0.00000 0.00000 0.00002 10 4XX -0.00159 0.00000 0.00000 0.00001 0.00000 11 4YY -0.00005 0.00000 0.00000 0.00792 0.00000 12 4ZZ 0.00028 0.00000 0.00000 -0.01804 0.00000 13 4XY 0.00000 0.00000 0.00009 0.00000 -0.02084 14 4XZ 0.00000 0.00058 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 S 1S 0.00197 0.00000 0.00000 0.00812 0.00000 17 2S -0.00718 0.00000 0.00000 -0.03756 0.00000 18 2PX 0.99017 -0.00018 0.00000 -0.01937 0.00000 19 2PY 0.00000 -0.00050 0.99111 0.00000 0.00661 20 2PZ 0.00018 0.99121 0.00050 0.00000 0.00000 21 3S 0.00052 0.00000 0.00000 0.06614 0.00000 22 3PX 0.03429 -0.00001 0.00000 0.04099 0.00000 23 3PY 0.00000 -0.00002 0.03001 0.00000 -0.01434 24 3PZ 0.00001 0.02929 0.00001 0.00000 0.00000 25 4S 0.00828 0.00000 0.00000 -0.00301 0.00000 26 4PX -0.00442 0.00000 0.00000 -0.01108 0.00000 27 4PY 0.00000 0.00000 -0.00750 0.00000 -0.00740 28 4PZ 0.00000 -0.00830 0.00000 0.00000 0.00000 29 5XX 0.00348 0.00000 0.00000 0.01367 0.00000 30 5YY -0.00030 0.00000 0.00000 -0.00484 0.00000 31 5ZZ -0.00026 0.00000 0.00000 -0.00537 0.00000 32 5XY 0.00000 0.00000 0.00124 0.00000 -0.00688 33 5XZ 0.00000 0.00054 0.00000 0.00000 0.00000 34 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 N 1S 0.00006 0.00000 0.00022 -0.12869 -0.14758 36 2S 0.00015 0.00000 0.00100 0.26525 0.31096 37 2PX 0.00027 0.00000 -0.00026 -0.02111 -0.01134 38 2PY 0.00021 0.00000 0.00017 0.05522 -0.01113 39 2PZ 0.00000 -0.00014 0.00000 -0.00014 -0.00020 40 3S -0.00471 0.00001 -0.00804 0.27238 0.32283 41 3PX -0.00392 -0.00001 0.00485 -0.00164 -0.00177 42 3PY -0.00430 0.00000 -0.00306 0.03299 -0.00968 43 3PZ 0.00000 0.00047 0.00000 -0.00007 -0.00011 44 4XX 0.00045 0.00000 0.00012 0.00608 0.00983 45 4YY -0.00002 0.00000 0.00030 0.00925 0.00340 46 4ZZ 0.00005 0.00000 0.00056 -0.01325 -0.01335 47 4XY -0.00012 0.00000 0.00024 -0.00127 0.00344 48 4XZ 0.00000 -0.00011 0.00000 -0.00002 -0.00002 49 4YZ 0.00000 -0.00002 0.00000 0.00001 0.00002 50 4 H 1S -0.00067 0.00000 0.00073 0.06409 0.09939 51 2S -0.00165 0.00000 -0.00156 0.00207 0.00206 52 5 N 1S 0.00006 0.00000 -0.00022 -0.12869 0.14758 53 2S 0.00015 0.00000 -0.00100 0.26525 -0.31096 54 2PX 0.00027 0.00000 0.00026 -0.02111 0.01134 55 2PY -0.00021 0.00000 0.00017 -0.05522 -0.01113 56 2PZ 0.00000 -0.00014 0.00000 0.00013 -0.00019 57 3S -0.00471 -0.00001 0.00804 0.27238 -0.32283 58 3PX -0.00392 0.00001 -0.00485 -0.00164 0.00177 59 3PY 0.00430 0.00000 -0.00306 -0.03299 -0.00968 60 3PZ 0.00000 0.00047 0.00000 0.00007 -0.00010 61 4XX 0.00045 0.00000 -0.00012 0.00608 -0.00983 62 4YY -0.00002 0.00000 -0.00030 0.00925 -0.00340 63 4ZZ 0.00005 0.00000 -0.00056 -0.01325 0.01335 64 4XY 0.00012 0.00000 0.00024 0.00127 0.00344 65 4XZ 0.00000 -0.00011 0.00000 0.00002 -0.00002 66 4YZ 0.00000 0.00002 0.00000 0.00000 -0.00001 67 6 H 1S 0.00086 0.00000 0.00027 0.06883 -0.09310 68 2S 0.00117 0.00000 0.00144 0.00021 -0.00166 69 7 H 1S -0.00067 0.00000 -0.00073 0.06409 -0.09939 70 2S -0.00165 0.00000 0.00156 0.00207 -0.00206 71 8 H 1S 0.00086 0.00000 -0.00027 0.06883 0.09310 72 2S 0.00117 0.00000 -0.00144 0.00021 0.00166 11 12 13 14 15 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.72237 -0.61934 -0.56423 -0.54673 -0.48990 1 1 C 1S -0.11426 0.07672 0.00000 0.02956 0.00000 2 2S 0.24521 -0.17600 0.00000 -0.07070 0.00000 3 2PX -0.16221 -0.24760 0.00000 -0.05198 0.00000 4 2PY 0.00000 0.00000 0.29303 0.00000 -0.25855 5 2PZ -0.00002 -0.00002 -0.00021 -0.00001 0.00017 6 3S 0.19091 -0.08475 0.00000 -0.05276 0.00000 7 3PX -0.04033 -0.02617 0.00000 -0.01237 0.00000 8 3PY 0.00000 0.00000 0.05973 0.00000 -0.03208 9 3PZ 0.00000 0.00000 -0.00003 0.00000 0.00003 10 4XX 0.00515 0.00228 0.00000 0.02426 0.00000 11 4YY -0.00914 0.00538 0.00000 -0.02292 0.00000 12 4ZZ -0.01121 0.01123 0.00000 0.00435 0.00000 13 4XY 0.00000 0.00000 0.00693 0.00000 -0.02708 14 4XZ 0.00000 0.00000 -0.00002 0.00000 0.00001 15 4YZ -0.00001 0.00002 0.00000 0.00001 0.00000 16 2 S 1S 0.05017 0.03261 0.00000 0.03772 0.00000 17 2S -0.22935 -0.14985 0.00000 -0.17304 0.00000 18 2PX -0.06418 -0.01472 0.00000 0.00707 0.00000 19 2PY 0.00000 0.00000 -0.02368 0.00000 0.00761 20 2PZ -0.00001 0.00000 0.00002 0.00000 -0.00002 21 3S 0.45967 0.30660 0.00000 0.36311 0.00000 22 3PX 0.14507 0.03445 0.00000 -0.01437 0.00000 23 3PY 0.00000 0.00000 0.05585 0.00000 -0.01901 24 3PZ 0.00002 0.00000 -0.00004 0.00000 0.00004 25 4S 0.12455 0.13688 0.00000 0.16946 0.00000 26 4PX -0.00778 0.00897 0.00000 -0.00446 0.00000 27 4PY 0.00000 0.00000 0.01503 0.00000 -0.00376 28 4PZ 0.00000 0.00000 -0.00001 0.00000 0.00003 29 5XX 0.03315 0.00380 0.00000 -0.00143 0.00000 30 5YY -0.02093 -0.00688 0.00000 -0.00814 0.00000 31 5ZZ -0.01969 -0.00859 0.00000 -0.00374 0.00000 32 5XY 0.00000 0.00000 0.01543 0.00000 -0.00846 33 5XZ 0.00001 0.00000 -0.00001 0.00000 0.00001 34 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 N 1S 0.05198 -0.02734 -0.00633 0.00853 -0.01443 36 2S -0.11327 0.06088 0.01165 -0.02120 0.03199 37 2PX -0.12002 0.01188 0.33260 0.30165 0.09549 38 2PY 0.07922 -0.29400 -0.08957 0.08119 0.35652 39 2PZ 0.00016 -0.00019 -0.00034 -0.00014 0.00017 40 3S -0.13653 0.07112 0.02906 -0.03184 0.06095 41 3PX -0.05891 -0.00403 0.16124 0.14639 0.04571 42 3PY 0.03035 -0.14765 -0.03583 0.05577 0.19278 43 3PZ 0.00007 -0.00010 -0.00019 -0.00005 0.00011 44 4XX -0.00393 0.00847 0.01098 0.01257 0.00502 45 4YY 0.00026 -0.00166 -0.00370 -0.01031 -0.01346 46 4ZZ 0.00381 -0.00182 -0.00127 -0.00046 -0.00065 47 4XY -0.00813 0.00905 0.00120 -0.00393 -0.01159 48 4XZ 0.00003 0.00000 -0.00006 -0.00006 -0.00003 49 4YZ -0.00002 0.00005 0.00000 -0.00002 -0.00005 50 4 H 1S -0.04515 0.14870 -0.03936 -0.12707 -0.20470 51 2S -0.00972 0.04702 -0.01386 -0.04914 -0.11239 52 5 N 1S 0.05198 -0.02734 0.00633 0.00853 0.01443 53 2S -0.11327 0.06088 -0.01165 -0.02120 -0.03199 54 2PX -0.12002 0.01188 -0.33260 0.30165 -0.09549 55 2PY -0.07922 0.29400 -0.08957 -0.08119 0.35652 56 2PZ -0.00016 0.00015 -0.00035 0.00018 0.00011 57 3S -0.13653 0.07112 -0.02906 -0.03184 -0.06095 58 3PX -0.05891 -0.00403 -0.16124 0.14639 -0.04571 59 3PY -0.03035 0.14765 -0.03583 -0.05577 0.19278 60 3PZ -0.00007 0.00008 -0.00020 0.00007 0.00007 61 4XX -0.00393 0.00847 -0.01098 0.01257 -0.00502 62 4YY 0.00026 -0.00166 0.00370 -0.01031 0.01346 63 4ZZ 0.00381 -0.00182 0.00127 -0.00046 0.00065 64 4XY 0.00813 -0.00905 0.00120 0.00393 -0.01159 65 4XZ -0.00003 0.00000 -0.00006 0.00006 -0.00003 66 4YZ -0.00001 0.00004 0.00000 -0.00002 0.00004 67 6 H 1S -0.09662 0.03858 -0.19009 0.17046 -0.06890 68 2S -0.02395 0.01906 -0.08676 0.10147 -0.03445 69 7 H 1S -0.04515 0.14870 0.03936 -0.12707 0.20470 70 2S -0.00972 0.04702 0.01386 -0.04914 0.11239 71 8 H 1S -0.09662 0.03858 0.19009 0.17046 0.06890 72 2S -0.02395 0.01906 0.08676 0.10147 0.03445 16 17 18 19 20 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.40900 -0.35923 -0.28297 -0.20864 -0.20039 1 1 C 1S 0.00000 -0.06150 0.00003 0.00000 0.00000 2 2S 0.00000 0.13454 -0.00011 0.00001 0.00000 3 2PX -0.00003 -0.35480 -0.00033 0.00000 0.00000 4 2PY 0.00039 0.00000 0.00001 -0.00011 0.00464 5 2PZ 0.36648 -0.00002 0.00000 0.11975 0.00009 6 3S 0.00001 0.27102 0.00022 -0.00002 0.00000 7 3PX -0.00001 -0.10533 0.00001 -0.00003 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.00009 0.14159 9 3PZ 0.17098 0.00000 0.00000 0.12709 0.00013 10 4XX 0.00000 0.00971 0.00002 0.00000 0.00000 11 4YY 0.00000 -0.01509 -0.00002 0.00000 0.00000 12 4ZZ 0.00000 0.00059 0.00002 0.00000 0.00000 13 4XY 0.00001 0.00000 0.00000 0.00006 -0.03137 14 4XZ 0.01099 0.00000 0.00000 -0.03199 -0.00005 15 4YZ 0.00000 0.00002 -0.03552 0.00000 0.00000 16 2 S 1S 0.00000 -0.03457 -0.00001 0.00000 0.00000 17 2S -0.00001 0.16374 0.00004 0.00000 0.00000 18 2PX 0.00001 -0.18954 -0.00013 0.00004 0.00000 19 2PY -0.00005 0.00000 -0.00001 0.00041 -0.25514 20 2PZ -0.05333 -0.00003 0.00000 -0.23274 -0.00038 21 3S 0.00001 -0.33426 -0.00007 0.00000 0.00000 22 3PX -0.00002 0.47079 0.00033 -0.00010 0.00000 23 3PY 0.00012 0.00000 0.00002 -0.00106 0.66097 24 3PZ 0.13022 0.00007 0.00000 0.60362 0.00098 25 4S 0.00001 -0.32940 -0.00011 0.00000 0.00000 26 4PX -0.00001 0.11729 0.00013 -0.00006 0.00000 27 4PY 0.00005 0.00000 0.00001 -0.00066 0.41602 28 4PZ 0.05221 0.00002 0.00000 0.36718 0.00062 29 5XX -0.00001 0.05828 0.00003 -0.00001 0.00000 30 5YY 0.00000 -0.02009 -0.00002 0.00000 0.00000 31 5ZZ 0.00001 -0.01908 -0.00001 0.00001 0.00000 32 5XY 0.00003 0.00000 0.00000 -0.00005 0.02091 33 5XZ 0.02754 0.00001 0.00000 0.02936 0.00004 34 5YZ 0.00000 0.00000 -0.00546 0.00000 0.00000 35 3 N 1S -0.00009 0.01744 -0.00012 0.00011 -0.02619 36 2S 0.00022 -0.03958 0.00027 -0.00024 0.05439 37 2PX 0.00028 0.10569 0.00031 -0.00003 -0.06957 38 2PY -0.00028 -0.05265 -0.00024 0.00001 0.03304 39 2PZ 0.31499 -0.00028 0.45035 -0.19941 -0.00039 40 3S 0.00028 -0.09503 0.00036 -0.00063 0.23775 41 3PX 0.00027 0.04137 0.00024 -0.00019 -0.05393 42 3PY -0.00022 -0.05036 -0.00025 0.00003 0.02930 43 3PZ 0.21930 -0.00018 0.37383 -0.20106 -0.00044 44 4XX 0.00002 0.01389 0.00003 0.00001 -0.00997 45 4YY 0.00002 -0.00889 0.00001 -0.00001 0.00062 46 4ZZ -0.00005 0.00103 -0.00006 0.00003 -0.00187 47 4XY 0.00000 -0.00714 0.00000 -0.00001 0.00236 48 4XZ -0.00470 -0.00002 -0.00053 -0.00606 0.00000 49 4YZ 0.01099 0.00000 -0.00086 0.00151 0.00000 50 4 H 1S 0.00000 -0.03585 -0.00015 0.00005 0.01055 51 2S 0.00003 -0.03976 -0.00013 0.00006 -0.04723 52 5 N 1S 0.00009 0.01744 -0.00011 -0.00010 0.02619 53 2S -0.00021 -0.03958 0.00026 0.00023 -0.05439 54 2PX -0.00030 0.10569 0.00035 0.00004 0.06957 55 2PY -0.00024 0.05266 0.00016 -0.00001 0.03304 56 2PZ 0.31499 0.00028 -0.45035 -0.19941 -0.00036 57 3S -0.00025 -0.09503 0.00035 0.00066 -0.23775 58 3PX -0.00028 0.04137 0.00027 0.00020 0.05393 59 3PY -0.00019 0.05036 0.00019 -0.00001 0.02930 60 3PZ 0.21930 0.00018 -0.37383 -0.20106 -0.00041 61 4XX -0.00002 0.01389 0.00003 -0.00001 0.00997 62 4YY -0.00002 -0.00889 0.00001 0.00001 -0.00062 63 4ZZ 0.00004 0.00103 -0.00006 -0.00003 0.00187 64 4XY 0.00001 0.00714 0.00000 -0.00001 0.00236 65 4XZ -0.00470 0.00002 0.00053 -0.00606 0.00000 66 4YZ -0.01099 0.00001 -0.00086 -0.00151 0.00000 67 6 H 1S 0.00002 0.07731 -0.00010 -0.00019 0.04598 68 2S 0.00006 0.09223 0.00003 -0.00040 0.08453 69 7 H 1S 0.00000 -0.03585 -0.00015 -0.00003 -0.01055 70 2S -0.00003 -0.03976 -0.00013 -0.00005 0.04723 71 8 H 1S -0.00002 0.07731 -0.00012 0.00019 -0.04598 72 2S -0.00006 0.09223 0.00002 0.00040 -0.08453 21 22 23 24 25 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.00945 0.04335 0.08301 0.09520 0.14118 1 1 C 1S -0.00002 0.01545 0.06139 0.00000 0.00000 2 2S 0.00004 -0.03242 -0.11423 0.00000 0.00000 3 2PX -0.00003 -0.04866 0.22433 0.00000 0.00000 4 2PY -0.00022 0.00000 0.00000 0.19424 -0.10520 5 2PZ 0.56178 0.00011 0.00003 0.00071 -0.00004 6 3S 0.00010 0.06177 -0.78274 0.00000 0.00000 7 3PX -0.00001 -0.18728 0.42305 0.00000 0.00000 8 3PY 0.00023 0.00000 0.00000 0.26945 -0.39915 9 3PZ 0.64242 0.00012 0.00007 0.00128 0.00001 10 4XX 0.00000 0.00980 0.03326 0.00000 0.00000 11 4YY 0.00000 0.00079 -0.01406 0.00000 0.00000 12 4ZZ 0.00000 -0.00261 0.00665 0.00000 0.00000 13 4XY 0.00003 0.00000 0.00000 -0.01633 0.02380 14 4XZ -0.00664 0.00000 0.00000 -0.00003 -0.00002 15 4YZ 0.00000 0.00002 0.00001 0.00000 0.00000 16 2 S 1S 0.00000 0.00763 0.01041 0.00000 0.00000 17 2S 0.00001 -0.02550 -0.06235 0.00000 0.00000 18 2PX 0.00001 -0.02179 -0.11249 0.00000 0.00000 19 2PY -0.00009 0.00000 0.00000 0.05722 0.03507 20 2PZ 0.10983 0.00002 -0.00002 0.00010 0.00006 21 3S -0.00005 0.11644 0.07115 0.00000 0.00000 22 3PX -0.00001 0.05022 0.31246 0.00000 0.00000 23 3PY 0.00023 0.00000 0.00000 -0.15880 -0.12096 24 3PZ -0.29165 -0.00005 0.00004 -0.00026 -0.00018 25 4S 0.00003 -0.16645 0.63126 0.00000 0.00000 26 4PX 0.00002 -0.03588 0.78864 0.00000 0.00000 27 4PY 0.00018 0.00000 0.00000 -0.18593 0.13864 28 4PZ -0.37778 -0.00008 0.00010 -0.00055 -0.00001 29 5XX -0.00002 0.00649 -0.08963 0.00000 0.00000 30 5YY 0.00000 -0.01336 0.04286 0.00000 0.00000 31 5ZZ 0.00001 0.00646 0.03188 0.00000 0.00000 32 5XY -0.00005 0.00000 0.00000 0.04724 -0.02688 33 5XZ 0.07205 0.00002 -0.00002 0.00013 0.00002 34 5YZ 0.00000 0.00001 0.00002 0.00001 -0.00001 35 3 N 1S 0.00018 -0.08414 0.01804 -0.08965 -0.00207 36 2S -0.00034 0.14016 -0.03978 0.14244 0.00490 37 2PX -0.00031 0.14692 0.15442 0.11016 -0.16763 38 2PY 0.00019 -0.06516 0.11371 -0.08173 -0.25474 39 2PZ -0.24718 -0.00039 0.00003 -0.00084 0.00009 40 3S -0.00175 1.09412 -0.21056 1.26573 0.02815 41 3PX -0.00073 0.35817 0.36177 0.23776 -0.40958 42 3PY 0.00034 -0.15515 0.27116 -0.11986 -0.62165 43 3PZ -0.35795 -0.00103 -0.00004 -0.00161 0.00001 44 4XX 0.00003 -0.01166 -0.00822 -0.02448 0.00587 45 4YY 0.00002 -0.01703 0.01229 -0.01269 -0.00294 46 4ZZ 0.00006 -0.02027 0.00177 -0.01877 -0.00333 47 4XY -0.00001 -0.00541 0.01429 0.01026 -0.00878 48 4XZ -0.01665 -0.00004 -0.00001 -0.00002 0.00000 49 4YZ 0.02385 0.00001 -0.00001 0.00005 0.00001 50 4 H 1S 0.00020 -0.07319 0.08357 -0.03243 -0.08212 51 2S 0.00067 -0.50200 0.77372 -0.56537 -1.21585 52 5 N 1S -0.00014 -0.08414 0.01804 0.08965 0.00207 53 2S 0.00026 0.14016 -0.03978 -0.14244 -0.00490 54 2PX 0.00031 0.14692 0.15442 -0.11016 0.16763 55 2PY 0.00017 0.06516 -0.11371 -0.08173 -0.25474 56 2PZ -0.24718 0.00029 -0.00001 -0.00083 0.00014 57 3S 0.00131 1.09412 -0.21056 -1.26573 -0.02815 58 3PX 0.00068 0.35817 0.36177 -0.23776 0.40958 59 3PY 0.00028 0.15515 -0.27116 -0.11986 -0.62165 60 3PZ -0.35795 0.00086 0.00009 -0.00157 0.00013 61 4XX -0.00002 -0.01166 -0.00822 0.02448 -0.00587 62 4YY -0.00001 -0.01703 0.01229 0.01269 0.00294 63 4ZZ -0.00005 -0.02027 0.00177 0.01877 0.00333 64 4XY -0.00001 0.00541 -0.01429 0.01026 -0.00878 65 4XZ -0.01665 0.00003 0.00001 -0.00002 0.00000 66 4YZ -0.02385 0.00000 -0.00002 -0.00005 -0.00001 67 6 H 1S -0.00033 -0.05977 -0.05558 0.11063 -0.05007 68 2S -0.00132 -1.00565 -0.51812 1.08742 -0.66173 69 7 H 1S -0.00016 -0.07319 0.08357 0.03243 0.08212 70 2S -0.00047 -0.50200 0.77372 0.56537 1.21585 71 8 H 1S 0.00037 -0.05977 -0.05558 -0.11063 0.05007 72 2S 0.00164 -1.00564 -0.51812 -1.08742 0.66173 26 27 28 29 30 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.15050 0.28244 0.28743 0.33280 0.41386 1 1 C 1S -0.12182 -0.10713 0.00000 0.01731 0.00000 2 2S 0.21669 0.05465 0.00000 -0.14240 -0.00001 3 2PX -0.13883 0.30260 0.00000 -0.23326 -0.00001 4 2PY 0.00000 0.00000 0.34777 0.00000 -0.00012 5 2PZ -0.00006 -0.00002 -0.00003 -0.00004 -0.06209 6 3S 1.87779 2.82206 0.00001 -0.82541 -0.00008 7 3PX -0.44618 2.37921 0.00001 0.39316 -0.00004 8 3PY 0.00000 -0.00001 2.52174 0.00000 -0.00007 9 3PZ -0.00013 0.00007 -0.00078 0.00007 -0.14052 10 4XX -0.00118 -0.01880 0.00000 -0.07314 -0.00001 11 4YY -0.02865 -0.01265 0.00000 0.01214 0.00000 12 4ZZ 0.00011 0.03438 0.00000 0.02291 0.00000 13 4XY 0.00000 0.00000 -0.04225 0.00000 0.00002 14 4XZ 0.00000 0.00000 0.00001 -0.00001 0.02336 15 4YZ 0.00001 0.00003 0.00000 0.00000 0.00000 16 2 S 1S -0.01880 -0.00523 0.00000 -0.06734 0.00000 17 2S 0.09469 -0.00127 0.00000 0.09779 0.00000 18 2PX 0.07856 0.05602 0.00000 0.01148 -0.00003 19 2PY 0.00000 0.00000 -0.04200 0.00000 -0.00010 20 2PZ 0.00000 0.00001 0.00003 0.00000 0.29260 21 3S -0.18708 -0.14006 0.00000 -1.45411 0.00003 22 3PX -0.21398 -0.18425 0.00000 -0.02437 0.00013 23 3PY 0.00000 0.00000 0.18743 0.00000 0.00040 24 3PZ -0.00001 -0.00005 -0.00013 -0.00001 -1.17442 25 4S -0.86677 1.13972 0.00000 2.14294 -0.00007 26 4PX -1.12771 0.95298 0.00000 0.47643 -0.00017 27 4PY 0.00000 0.00000 -0.89866 0.00000 -0.00033 28 4PZ -0.00012 0.00022 0.00033 0.00007 1.26969 29 5XX 0.11279 -0.06308 0.00000 -0.10172 0.00002 30 5YY -0.05372 -0.02739 0.00000 -0.02529 0.00000 31 5ZZ -0.05301 0.07261 0.00000 -0.03892 -0.00002 32 5XY 0.00000 0.00000 0.18449 0.00000 -0.00005 33 5XZ 0.00002 -0.00004 -0.00005 -0.00001 -0.06893 34 5YZ 0.00003 0.00000 0.00003 -0.00001 0.00000 35 3 N 1S 0.04395 0.06311 -0.04588 -0.01717 0.00002 36 2S -0.08552 -0.07352 0.03671 0.01005 -0.00007 37 2PX 0.19607 0.07639 -0.22045 0.06973 0.00009 38 2PY 0.00870 -0.21941 0.11954 0.01494 0.00003 39 2PZ 0.00011 -0.00013 0.00035 -0.00007 -0.11582 40 3S -0.52038 -1.50413 1.27136 0.22335 -0.00010 41 3PX 0.58068 0.23637 -1.05649 -0.20351 -0.00002 42 3PY 0.02374 -1.51193 0.59970 0.03789 0.00003 43 3PZ 0.00008 -0.00017 0.00039 -0.00005 0.08247 44 4XX 0.00051 -0.01726 -0.02437 0.03063 0.00001 45 4YY 0.01445 0.01410 -0.00468 -0.05324 -0.00001 46 4ZZ 0.00475 0.03761 -0.01155 0.00522 -0.00002 47 4XY -0.01268 -0.01633 0.01527 -0.00611 0.00000 48 4XZ -0.00002 0.00002 0.00001 -0.00002 -0.00998 49 4YZ 0.00000 0.00004 -0.00002 -0.00002 -0.00139 50 4 H 1S 0.04460 -0.05704 0.03778 -0.11710 0.00002 51 2S 0.81592 -0.70529 -0.23876 -0.14985 0.00019 52 5 N 1S 0.04395 0.06311 0.04588 -0.01717 -0.00003 53 2S -0.08552 -0.07352 -0.03671 0.01005 0.00009 54 2PX 0.19606 0.07639 0.22045 0.06973 -0.00007 55 2PY -0.00870 0.21941 0.11954 -0.01494 -0.00001 56 2PZ -0.00006 0.00012 0.00034 0.00010 -0.11582 57 3S -0.52038 -1.50412 -1.27137 0.22335 0.00012 58 3PX 0.58068 0.23637 1.05649 -0.20351 -0.00003 59 3PY -0.02374 1.51192 0.59972 -0.03789 -0.00007 60 3PZ 0.00007 0.00010 0.00039 0.00001 0.08247 61 4XX 0.00051 -0.01726 0.02437 0.03063 0.00000 62 4YY 0.01445 0.01410 0.00468 -0.05324 0.00001 63 4ZZ 0.00475 0.03761 0.01155 0.00522 0.00001 64 4XY 0.01268 0.01633 0.01527 0.00611 0.00000 65 4XZ 0.00002 -0.00002 0.00001 0.00003 -0.00998 66 4YZ 0.00000 0.00004 0.00002 -0.00001 0.00139 67 6 H 1S -0.01007 -0.05783 0.00590 0.09493 -0.00017 68 2S -0.50000 0.02077 -0.88269 -0.09168 0.00023 69 7 H 1S 0.04460 -0.05704 -0.03778 -0.11710 -0.00001 70 2S 0.81592 -0.70530 0.23876 -0.14985 -0.00010 71 8 H 1S -0.01007 -0.05783 -0.00590 0.09493 0.00020 72 2S -0.50000 0.02076 0.88269 -0.09168 -0.00023 31 32 33 34 35 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.43752 0.45459 0.53671 0.57028 0.57959 1 1 C 1S -0.01281 0.00000 0.00799 0.00000 0.00000 2 2S 0.04576 0.00000 -0.59142 0.00000 0.00000 3 2PX -0.39029 0.00000 -0.66515 0.00000 0.00012 4 2PY 0.00000 0.21856 0.00000 -0.97022 0.00376 5 2PZ -0.00006 0.00011 -0.00009 -0.00305 -0.89427 6 3S -0.70245 0.00000 0.52868 0.00000 -0.00003 7 3PX -0.05464 0.00000 1.46981 0.00000 -0.00023 8 3PY 0.00000 0.11607 0.00000 1.43121 -0.00607 9 3PZ 0.00003 -0.00031 0.00016 0.00396 1.14251 10 4XX -0.07782 0.00000 0.00954 0.00000 0.00001 11 4YY 0.03807 0.00000 -0.08439 0.00000 0.00000 12 4ZZ 0.02725 0.00000 -0.00640 0.00000 -0.00001 13 4XY 0.00000 -0.04988 0.00000 -0.00706 -0.00014 14 4XZ -0.00002 0.00005 0.00000 -0.00024 -0.06093 15 4YZ -0.00002 0.00000 0.00009 0.00000 0.00000 16 2 S 1S 0.00902 0.00000 0.00248 0.00000 0.00000 17 2S -0.00571 0.00000 0.02294 0.00000 0.00000 18 2PX 0.29704 0.00000 -0.00243 0.00000 0.00000 19 2PY 0.00000 0.28702 0.00000 0.02343 -0.00005 20 2PZ 0.00003 0.00012 0.00000 -0.00009 -0.02561 21 3S 0.22330 0.00000 0.11622 0.00000 0.00001 22 3PX -1.15001 0.00000 0.10326 0.00000 0.00000 23 3PY 0.00000 -1.14785 0.00000 -0.09353 0.00022 24 3PZ -0.00011 -0.00051 0.00002 0.00041 0.11298 25 4S -0.19868 0.00000 0.46292 0.00000 -0.00005 26 4PX 1.16227 0.00000 0.22442 0.00000 0.00002 27 4PY 0.00000 1.15542 0.00000 -0.31098 0.00127 28 4PZ 0.00011 0.00067 0.00003 -0.00167 -0.47138 29 5XX 0.08426 0.00000 0.19721 0.00000 -0.00005 30 5YY -0.01193 0.00000 -0.08760 0.00000 0.00000 31 5ZZ -0.04377 0.00000 -0.03234 0.00000 0.00005 32 5XY 0.00000 0.05097 0.00000 0.21897 -0.00062 33 5XZ 0.00002 -0.00010 0.00002 0.00074 0.21491 34 5YZ 0.00000 0.00001 0.00000 0.00003 0.00000 35 3 N 1S -0.00479 -0.01074 -0.01805 0.02205 -0.00006 36 2S -0.01185 0.07965 -0.07840 -0.02528 -0.00011 37 2PX 0.05879 -0.10983 0.04263 0.00822 -0.00060 38 2PY 0.08440 0.18557 -0.14747 0.00514 0.00037 39 2PZ 0.00007 0.00020 -0.00028 -0.00132 -0.30570 40 3S 0.14581 -0.11974 -0.23065 0.49324 -0.00215 41 3PX -0.04685 -0.05645 -0.11856 0.11112 0.00027 42 3PY 0.18062 0.11799 0.07968 -0.34007 0.00072 43 3PZ 0.00000 0.00006 0.00003 0.00030 0.08978 44 4XX 0.03944 -0.02904 -0.06731 -0.00271 -0.00005 45 4YY -0.06170 0.02624 -0.03677 0.08355 -0.00041 46 4ZZ 0.00638 0.01672 0.02026 -0.02833 0.00007 47 4XY -0.01055 0.02972 0.09063 -0.10050 0.00043 48 4XZ -0.00004 0.00002 0.00014 0.00014 0.02817 49 4YZ -0.00002 0.00002 0.00001 -0.00010 -0.03618 50 4 H 1S -0.08180 0.09972 0.17743 -0.02375 0.00017 51 2S 0.19022 0.23832 -0.19524 0.00533 -0.00005 52 5 N 1S -0.00479 0.01074 -0.01805 -0.02205 0.00006 53 2S -0.01185 -0.07965 -0.07840 0.02528 0.00009 54 2PX 0.05879 0.10983 0.04263 -0.00822 0.00061 55 2PY -0.08440 0.18557 0.14747 0.00514 0.00033 56 2PZ -0.00004 0.00018 0.00022 -0.00135 -0.30570 57 3S 0.14581 0.11974 -0.23065 -0.49323 0.00228 58 3PX -0.04685 0.05645 -0.11856 -0.11112 -0.00023 59 3PY -0.18062 0.11799 -0.07968 -0.34007 0.00071 60 3PZ 0.00001 0.00006 -0.00002 0.00033 0.08978 61 4XX 0.03944 0.02904 -0.06731 0.00271 0.00004 62 4YY -0.06170 -0.02624 -0.03677 -0.08355 0.00042 63 4ZZ 0.00638 -0.01672 0.02026 0.02833 -0.00008 64 4XY 0.01055 0.02972 -0.09063 -0.10050 0.00044 65 4XZ 0.00004 0.00002 -0.00013 0.00015 0.02817 66 4YZ -0.00001 -0.00002 0.00001 0.00010 0.03618 67 6 H 1S 0.12716 0.09326 -0.28291 0.12182 -0.00051 68 2S -0.16126 -0.24076 0.08016 0.08392 -0.00049 69 7 H 1S -0.08180 -0.09972 0.17743 0.02375 -0.00017 70 2S 0.19022 -0.23832 -0.19524 -0.00533 0.00008 71 8 H 1S 0.12716 -0.09326 -0.28291 -0.12182 0.00053 72 2S -0.16126 0.24076 0.08016 -0.08392 0.00048 36 37 38 39 40 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.62763 0.69671 0.70171 0.70515 0.80969 1 1 C 1S 0.06302 0.00000 0.00002 0.00000 0.01174 2 2S -0.55584 0.00000 -0.00115 -0.00004 -0.12706 3 2PX -0.23986 0.00000 -0.00026 0.00004 -0.13919 4 2PY 0.00000 -0.26015 0.00044 0.00297 0.00000 5 2PZ 0.00003 -0.00598 0.00002 -0.37910 -0.00002 6 3S 2.62800 0.00001 0.00385 0.00010 1.06938 7 3PX 1.41954 0.00000 0.00160 -0.00011 0.57205 8 3PY 0.00000 1.13104 -0.00178 -0.01269 0.00000 9 3PZ 0.00001 0.01278 -0.00005 0.92026 0.00002 10 4XX 0.00133 0.00000 -0.00010 0.00001 -0.00590 11 4YY 0.14634 0.00000 0.00001 0.00000 0.05332 12 4ZZ -0.06424 0.00000 0.00000 -0.00001 -0.00638 13 4XY 0.00000 0.10140 -0.00015 -0.00119 0.00000 14 4XZ 0.00000 -0.00035 0.00000 -0.04815 0.00000 15 4YZ 0.00013 -0.00007 -0.04159 0.00000 -0.00018 16 2 S 1S 0.00665 0.00000 0.00001 0.00000 -0.00431 17 2S 0.00361 0.00000 0.00001 0.00000 -0.00195 18 2PX -0.04279 0.00000 -0.00005 -0.00001 0.00297 19 2PY 0.00000 0.03546 -0.00006 -0.00047 0.00000 20 2PZ -0.00001 0.00059 0.00000 0.05082 0.00000 21 3S 0.18624 0.00000 0.00016 0.00001 -0.11972 22 3PX 0.19262 0.00000 0.00020 0.00003 -0.02301 23 3PY 0.00000 -0.17082 0.00028 0.00219 0.00000 24 3PZ 0.00003 -0.00251 0.00001 -0.21483 0.00001 25 4S 0.03518 0.00000 -0.00011 -0.00004 0.34023 26 4PX -0.10583 0.00000 -0.00026 -0.00003 0.17388 27 4PY 0.00000 0.02671 -0.00004 -0.00057 0.00000 28 4PZ 0.00001 -0.00031 0.00000 0.01052 0.00002 29 5XX -0.00084 0.00000 -0.00011 -0.00007 -0.03270 30 5YY -0.02778 0.00000 -0.00007 -0.00002 -0.62916 31 5ZZ 0.05138 0.00000 0.00020 0.00009 0.63414 32 5XY 0.00000 -0.00321 -0.00006 -0.00017 0.00000 33 5XZ -0.00002 0.00387 -0.00002 0.34998 -0.00012 34 5YZ 0.00002 0.00025 0.15314 0.00001 -0.00008 35 3 N 1S -0.02831 0.03759 -0.00013 -0.00056 0.02497 36 2S 0.17369 -0.01493 0.00037 0.00052 -0.06318 37 2PX -0.16093 0.08256 -0.00016 -0.00006 -0.28993 38 2PY 0.41947 -0.13907 0.00034 0.00161 0.22809 39 2PZ -0.00085 0.00965 0.69072 0.60182 0.00030 40 3S -0.92338 0.18006 -0.00117 -0.00133 -0.27979 41 3PX 0.36610 -0.57634 0.00126 0.00619 0.54290 42 3PY -1.29397 0.75035 -0.00254 -0.00979 -0.40851 43 3PZ 0.00034 -0.01248 -0.80680 -0.86713 -0.00019 44 4XX -0.02922 0.13421 -0.00026 -0.00188 0.05246 45 4YY -0.10043 0.04460 -0.00014 -0.00041 -0.02028 46 4ZZ 0.10643 -0.08906 0.00039 0.00133 -0.04422 47 4XY -0.01626 0.03998 -0.00014 -0.00066 0.05596 48 4XZ 0.00006 -0.00042 -0.00129 -0.02311 -0.00012 49 4YZ -0.00008 -0.00009 0.03771 -0.01661 0.00010 50 4 H 1S -0.43559 0.48642 -0.00148 -0.00689 0.32711 51 2S -0.02582 0.05038 -0.00042 -0.00081 -0.23329 52 5 N 1S -0.02831 -0.03759 0.00000 0.00056 0.02497 53 2S 0.17369 0.01493 0.00030 -0.00051 -0.06318 54 2PX -0.16093 -0.08256 0.00016 -0.00001 -0.28993 55 2PY -0.41947 -0.13907 0.00000 0.00163 -0.22809 56 2PZ 0.00079 0.00736 -0.69079 0.60177 -0.00029 57 3S -0.92338 -0.18006 -0.00066 0.00142 -0.27979 58 3PX 0.36610 0.57634 -0.00062 -0.00600 0.54290 59 3PY 1.29397 0.75036 0.00026 -0.00978 0.40851 60 3PZ -0.00036 -0.00989 0.80690 -0.86707 0.00020 61 4XX -0.02922 -0.13421 0.00018 0.00185 0.05246 62 4YY -0.10043 -0.04460 0.00002 0.00042 -0.02028 63 4ZZ 0.10643 0.08906 0.00009 -0.00132 -0.04422 64 4XY 0.01626 0.03998 -0.00001 -0.00066 -0.05596 65 4XZ -0.00008 -0.00044 0.00129 -0.02310 0.00014 66 4YZ -0.00006 0.00024 0.03771 0.01661 0.00008 67 6 H 1S -0.26493 -0.57928 0.00050 0.00828 0.29414 68 2S -0.02820 0.06912 -0.00047 -0.00139 -0.52523 69 7 H 1S -0.43559 -0.48642 0.00018 0.00686 0.32711 70 2S -0.02582 -0.05039 -0.00030 0.00078 -0.23329 71 8 H 1S -0.26493 0.57928 -0.00142 -0.00841 0.29414 72 2S -0.02820 -0.06912 -0.00020 0.00138 -0.52523 41 42 43 44 45 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.85332 0.85401 0.85491 0.89451 0.90226 1 1 C 1S -0.00138 -0.03877 0.00000 -0.01874 0.00002 2 2S -0.02658 -0.76570 -0.00004 -0.78058 0.00108 3 2PX 0.00562 0.15867 0.00001 0.10777 0.00000 4 2PY 0.00005 -0.00001 0.06758 0.00000 -0.00022 5 2PZ 0.00000 -0.00004 -0.00030 -0.00070 -0.40766 6 3S 0.05681 1.66471 0.00009 2.39544 -0.00377 7 3PX -0.03619 -0.96370 -0.00005 0.62520 -0.00149 8 3PY -0.00002 0.00002 -0.28810 0.00001 0.00372 9 3PZ 0.00000 0.00004 0.00109 0.00201 1.16023 10 4XX -0.00556 -0.15396 -0.00001 -0.01874 -0.00003 11 4YY 0.00003 -0.00191 0.00000 -0.03250 0.00000 12 4ZZ 0.00068 0.01892 0.00000 -0.01652 0.00008 13 4XY 0.00002 0.00000 0.01004 0.00000 0.00025 14 4XZ 0.00000 0.00002 0.00011 0.00038 0.21818 15 4YZ 0.06444 -0.00239 -0.00007 -0.00017 0.00000 16 2 S 1S 0.00042 0.01208 0.00000 0.00627 0.00000 17 2S -0.00054 -0.01469 0.00000 0.00245 0.00000 18 2PX -0.00113 -0.03270 0.00000 -0.02868 0.00004 19 2PY 0.00004 0.00000 0.03660 0.00000 0.00004 20 2PZ 0.00000 -0.00001 0.00004 -0.00005 -0.02267 21 3S 0.01010 0.29073 0.00002 0.18362 -0.00013 22 3PX 0.00162 0.05203 0.00000 0.10688 -0.00014 23 3PY -0.00020 0.00002 -0.15736 0.00000 -0.00027 24 3PZ 0.00000 0.00001 -0.00019 0.00018 0.08722 25 4S -0.04694 -1.31424 -0.00007 -0.40144 0.00014 26 4PX -0.03087 -0.86953 -0.00005 -0.38329 0.00035 27 4PY 0.00030 -0.00002 0.27310 0.00000 -0.00010 28 4PZ 0.00000 -0.00014 0.00007 -0.00071 -0.38339 29 5XX -0.00551 -0.15205 -0.00001 -0.02401 0.00025 30 5YY 0.00808 0.22974 0.00001 0.35412 -0.00079 31 5ZZ -0.00323 -0.09481 -0.00001 -0.33317 0.00056 32 5XY 0.00012 -0.00002 0.24245 0.00000 -0.00058 33 5XZ 0.00000 -0.00011 -0.00025 -0.00142 -0.84405 34 5YZ 0.98409 -0.03590 -0.00102 0.00116 0.00000 35 3 N 1S 0.00003 0.00131 -0.00874 0.01498 -0.00013 36 2S -0.01123 -0.31586 0.00879 -0.35024 0.00199 37 2PX -0.01693 -0.43864 -0.51936 0.19323 0.00099 38 2PY -0.01278 -0.32737 -0.31249 0.43092 -0.00169 39 2PZ -0.10490 0.00388 0.00075 0.00048 0.15791 40 3S 0.01870 0.50176 -0.07628 0.09129 -0.00134 41 3PX 0.02755 0.71351 0.79917 -0.40207 -0.00226 42 3PY 0.02057 0.50921 0.49223 -0.98296 0.00374 43 3PZ 0.14918 -0.00556 -0.00136 -0.00100 -0.53220 44 4XX 0.00069 0.01504 0.08267 -0.02570 -0.00016 45 4YY -0.00502 -0.13758 -0.11869 -0.08375 0.00041 46 4ZZ -0.00086 -0.02334 0.01762 -0.06657 0.00066 47 4XY -0.00044 -0.00879 -0.06851 0.07132 -0.00042 48 4XZ 0.01160 -0.00067 -0.00027 -0.00026 -0.03003 49 4YZ -0.01521 0.00047 -0.00002 0.00024 0.07843 50 4 H 1S -0.01026 -0.26327 -0.43923 0.37036 -0.00184 51 2S 0.02720 0.68535 1.01007 -1.02130 0.00336 52 5 N 1S 0.00006 0.00130 0.00874 0.01498 0.00008 53 2S -0.01124 -0.31586 -0.00882 -0.35025 -0.00046 54 2PX -0.01593 -0.43873 0.51932 0.19323 -0.00121 55 2PY 0.01203 0.32743 -0.31246 -0.43092 -0.00017 56 2PZ 0.10490 -0.00387 0.00062 0.00017 0.15791 57 3S 0.01864 0.50176 0.07633 0.09130 0.00035 58 3PX 0.02620 0.71365 -0.79910 -0.40206 0.00279 59 3PY -0.01927 -0.50930 0.49218 0.98296 0.00013 60 3PZ -0.14919 0.00552 -0.00118 -0.00101 -0.53221 61 4XX 0.00052 0.01505 -0.08267 -0.02570 0.00030 62 4YY -0.00477 -0.13760 0.11868 -0.08375 -0.00010 63 4ZZ -0.00090 -0.02333 -0.01763 -0.06658 -0.00033 64 4XY 0.00028 0.00880 -0.06851 -0.07132 -0.00013 65 4XZ -0.01160 0.00065 -0.00023 0.00016 -0.03003 66 4YZ -0.01521 0.00048 0.00002 -0.00004 -0.07843 67 6 H 1S 0.01229 0.35352 -0.34928 0.27487 0.00110 68 2S -0.03041 -0.85320 0.92677 -0.01590 -0.00278 69 7 H 1S -0.00926 -0.26335 0.43921 0.37036 0.00044 70 2S 0.02493 0.68554 -1.01001 -1.02130 0.00030 71 8 H 1S 0.01299 0.35345 0.34931 0.27486 -0.00211 72 2S -0.03215 -0.85305 -0.92686 -0.01589 0.00363 46 47 48 49 50 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.91353 0.92321 1.01541 1.09340 1.20849 1 1 C 1S 0.04857 0.00000 0.00000 0.06006 0.00000 2 2S 0.95967 0.00000 0.00000 -0.21463 0.00000 3 2PX -0.49037 0.00000 0.00000 0.51036 0.00000 4 2PY 0.00000 -0.15194 -0.05816 0.00000 0.20074 5 2PZ -0.00022 0.00090 0.00007 0.00006 0.00004 6 3S -1.46606 0.00000 0.00000 -0.76703 -0.00001 7 3PX 1.82942 0.00000 0.00000 -0.31445 0.00000 8 3PY 0.00000 1.87829 0.27441 0.00000 -1.11990 9 3PZ 0.00068 -0.00396 -0.00037 -0.00002 -0.00043 10 4XX 0.11309 0.00000 0.00000 0.16267 0.00000 11 4YY 0.15958 0.00000 0.00000 -0.06655 0.00000 12 4ZZ -0.05055 0.00000 0.00000 -0.10959 0.00000 13 4XY 0.00000 0.14089 0.00284 0.00000 -0.12145 14 4XZ 0.00011 -0.00064 -0.00001 0.00004 -0.00042 15 4YZ -0.00007 0.00001 0.00004 0.00003 0.00000 16 2 S 1S -0.01251 0.00000 0.00000 -0.00986 0.00000 17 2S 0.00321 0.00000 0.00000 -0.03306 0.00000 18 2PX 0.00896 0.00000 0.00000 -0.00164 0.00000 19 2PY 0.00000 0.04657 -0.01029 0.00000 -0.00517 20 2PZ -0.00001 0.00002 0.00002 0.00000 -0.00005 21 3S -0.34452 0.00000 0.00000 -0.37221 0.00000 22 3PX 0.07640 0.00000 0.00000 -0.08215 0.00000 23 3PY 0.00000 -0.24834 0.07519 0.00000 0.02523 24 3PZ 0.00004 -0.00002 -0.00011 -0.00001 0.00025 25 4S 1.97810 0.00000 0.00000 0.70822 0.00000 26 4PX 1.22331 0.00000 0.00000 0.60106 0.00000 27 4PY 0.00000 0.10624 -0.31562 0.00000 0.24824 28 4PZ 0.00000 0.00092 0.00030 0.00007 -0.00035 29 5XX 0.06606 0.00000 0.00000 0.92563 0.00000 30 5YY 0.39265 0.00000 0.00000 -0.49011 0.00000 31 5ZZ -0.43627 0.00000 0.00000 -0.49987 0.00000 32 5XY 0.00000 -0.05234 -0.80445 0.00000 0.23678 33 5XZ -0.00026 0.00195 0.00041 0.00019 -0.00025 34 5YZ -0.00037 -0.00011 -0.00009 -0.00004 0.00004 35 3 N 1S 0.01020 -0.02124 0.00814 -0.00983 0.03579 36 2S -0.03021 0.39057 0.53384 -0.12753 0.83870 37 2PX -0.38261 0.35471 -0.31956 -0.13813 0.19737 38 2PY 0.11786 -0.50544 0.01741 -0.01085 0.31312 39 2PZ 0.00050 -0.00168 -0.00003 0.00012 -0.00033 40 3S -0.03774 -0.25051 -0.88193 0.59114 -2.25153 41 3PX 0.63350 -1.11863 0.51628 0.14003 -0.62996 42 3PY -0.49959 1.39271 0.06823 -0.00806 -1.24066 43 3PZ -0.00103 0.00374 0.00029 -0.00037 0.00118 44 4XX 0.00209 0.02391 0.06641 -0.05529 0.27268 45 4YY 0.02384 0.05926 0.16620 0.02781 0.12546 46 4ZZ -0.06479 0.10528 0.02494 -0.04719 -0.00382 47 4XY 0.01488 -0.05258 -0.01245 0.01955 -0.05917 48 4XZ 0.00003 0.00019 0.00009 -0.00007 -0.00107 49 4YZ 0.00012 -0.00032 0.00002 -0.00008 -0.00080 50 4 H 1S 0.15295 -0.23206 0.01805 -0.10356 -0.32112 51 2S -0.26327 0.91641 0.38978 -0.13752 -0.19989 52 5 N 1S 0.01020 0.02124 -0.00814 -0.00983 -0.03579 53 2S -0.03021 -0.39057 -0.53384 -0.12753 -0.83870 54 2PX -0.38261 -0.35471 0.31956 -0.13813 -0.19737 55 2PY -0.11786 -0.50544 0.01741 0.01085 0.31312 56 2PZ -0.00038 -0.00161 0.00004 -0.00016 -0.00039 57 3S -0.03774 0.25051 0.88193 0.59114 2.25154 58 3PX 0.63351 1.11863 -0.51628 0.14003 0.62996 59 3PY 0.49959 1.39271 0.06823 0.00806 -1.24066 60 3PZ 0.00053 0.00361 0.00012 0.00039 0.00133 61 4XX 0.00210 -0.02391 -0.06641 -0.05529 -0.27268 62 4YY 0.02384 -0.05926 -0.16620 0.02781 -0.12546 63 4ZZ -0.06479 -0.10528 -0.02494 -0.04719 0.00382 64 4XY -0.01488 -0.05258 -0.01245 -0.01955 -0.05917 65 4XZ -0.00003 0.00019 0.00006 0.00007 -0.00102 66 4YZ 0.00002 0.00031 -0.00003 -0.00010 0.00073 67 6 H 1S 0.07543 0.28802 -0.01492 0.04259 -0.29410 68 2S -0.54812 -1.19745 0.08658 -0.16335 -0.52553 69 7 H 1S 0.15295 0.23206 -0.01805 -0.10356 0.32112 70 2S -0.26327 -0.91641 -0.38978 -0.13752 0.19988 71 8 H 1S 0.07543 -0.28802 0.01492 0.04259 0.29410 72 2S -0.54812 1.19745 -0.08658 -0.16335 0.52553 51 52 53 54 55 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.25636 1.33339 1.36593 1.48770 1.53789 1 1 C 1S -0.03090 -0.00061 0.02437 -0.00001 0.00000 2 2S -0.96228 -0.01105 0.41335 -0.00013 0.00000 3 2PX 0.07637 0.00857 -0.39586 0.00014 0.00000 4 2PY 0.00000 -0.00003 0.00000 0.00328 -0.18462 5 2PZ 0.00004 0.00000 -0.00005 -0.05961 -0.00124 6 3S 5.05509 0.00865 0.25313 -0.00006 0.00000 7 3PX 1.15962 -0.10498 5.33457 -0.00151 -0.00005 8 3PY -0.00001 0.00089 0.00003 -0.07630 4.97851 9 3PZ -0.00018 -0.00001 0.00025 -0.24736 -0.00679 10 4XX -0.10075 -0.00208 0.07665 -0.00013 0.00000 11 4YY 0.02287 0.00006 0.01514 0.00005 0.00000 12 4ZZ 0.04416 -0.00006 0.00301 0.00005 0.00000 13 4XY 0.00000 0.00003 0.00000 -0.00297 0.21307 14 4XZ -0.00003 0.00000 0.00017 0.52705 0.00990 15 4YZ -0.00132 0.57423 0.01234 0.00000 -0.00008 16 2 S 1S -0.00158 -0.00053 0.02674 -0.00001 0.00000 17 2S 0.00385 -0.00010 0.00321 0.00000 0.00000 18 2PX 0.01599 0.00321 -0.15842 0.00005 0.00000 19 2PY 0.00000 0.00001 0.00000 -0.00111 0.07231 20 2PZ 0.00000 0.00000 -0.00003 -0.01463 -0.00041 21 3S -0.02968 -0.01508 0.75672 -0.00020 -0.00001 22 3PX -0.15683 -0.02059 1.00450 -0.00029 -0.00001 23 3PY 0.00000 -0.00007 0.00000 0.00587 -0.38386 24 3PZ -0.00001 0.00000 0.00015 0.03273 0.00126 25 4S -0.33466 -0.04480 2.15929 -0.00066 -0.00002 26 4PX -0.17958 -0.02173 1.04014 -0.00034 -0.00001 27 4PY 0.00000 -0.00006 0.00000 0.00727 -0.46531 28 4PZ 0.00003 -0.00001 0.00028 0.15990 0.00261 29 5XX 0.01751 -0.00777 0.38343 -0.00019 -0.00001 30 5YY 0.13769 0.00424 -0.19615 0.00004 0.00000 31 5ZZ -0.19541 0.00095 -0.07590 0.00011 0.00000 32 5XY 0.00000 -0.00005 0.00000 0.00930 -0.57731 33 5XZ 0.00009 -0.00001 0.00032 0.34668 0.00660 34 5YZ 0.00016 -0.07703 -0.00143 0.00000 -0.00010 35 3 N 1S 0.06268 -0.00064 0.03965 0.00096 -0.06113 36 2S 1.19883 -0.00442 0.33958 0.01141 -0.65006 37 2PX -0.11548 -0.00452 0.21606 -0.00319 0.23167 38 2PY 0.01558 0.00081 -0.02917 -0.00245 0.21047 39 2PZ -0.00042 0.09451 0.00218 -0.04048 -0.00132 40 3S -4.10279 0.04375 -2.61291 -0.06174 3.88295 41 3PX 0.65981 0.03200 -1.52490 0.03524 -2.40160 42 3PY -0.70761 0.02851 -1.51236 -0.00477 0.20874 43 3PZ 0.00111 0.02420 0.00112 0.05505 0.00238 44 4XX 0.21188 -0.00185 0.14669 0.00116 -0.00005 45 4YY 0.19663 0.00250 -0.12048 0.00435 -0.32878 46 4ZZ 0.11461 -0.00239 0.10889 -0.00091 0.07335 47 4XY 0.02401 0.00173 -0.07656 0.00100 -0.10767 48 4XZ -0.00066 0.34224 0.00490 0.25242 0.00027 49 4YZ 0.00079 -0.29499 -0.00796 0.45893 0.00700 50 4 H 1S 0.22648 0.00699 -0.29690 0.00616 -0.42799 51 2S 0.52213 0.00868 -0.40246 0.00662 -0.46795 52 5 N 1S 0.06268 -0.00061 0.03966 -0.00098 0.06113 53 2S 1.19883 -0.00406 0.33959 -0.01165 0.65006 54 2PX -0.11548 -0.00462 0.21606 0.00313 -0.23167 55 2PY -0.01558 -0.00074 0.02917 -0.00244 0.21047 56 2PZ 0.00039 -0.09451 -0.00218 -0.04048 -0.00132 57 3S -4.10277 0.04211 -2.61297 0.06325 -3.88291 58 3PX 0.65981 0.03289 -1.52488 -0.03441 2.40163 59 3PY 0.70760 -0.02842 1.51236 -0.00568 0.20871 60 3PZ -0.00090 -0.02419 -0.00137 0.05505 0.00254 61 4XX 0.21187 -0.00182 0.14669 -0.00124 0.00005 62 4YY 0.19663 0.00261 -0.12048 -0.00443 0.32878 63 4ZZ 0.11461 -0.00237 0.10889 0.00098 -0.07335 64 4XY -0.02401 -0.00175 0.07656 0.00108 -0.10767 65 4XZ 0.00075 -0.34224 -0.00495 0.25242 0.00084 66 4YZ 0.00078 -0.29499 -0.00812 -0.45893 -0.00729 67 6 H 1S 0.12871 -0.01282 0.66433 0.00435 -0.31703 68 2S 0.21976 -0.00967 0.49625 0.00565 -0.48639 69 7 H 1S 0.22648 0.00714 -0.29689 -0.00599 0.42800 70 2S 0.52213 0.00890 -0.40245 -0.00636 0.46796 71 8 H 1S 0.12871 -0.01271 0.66433 -0.00475 0.31702 72 2S 0.21977 -0.00954 0.49626 -0.00592 0.48638 56 57 58 59 60 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.64055 1.70396 1.87149 1.99851 2.00517 1 1 C 1S -0.00015 0.00001 -0.04515 0.00000 -0.03596 2 2S -0.00216 0.00019 -0.48989 0.00000 -0.32710 3 2PX 0.00089 -0.00004 -0.08050 0.00000 -0.23820 4 2PY 0.00004 -0.00079 0.00000 0.20444 0.00000 5 2PZ 0.00000 0.08823 0.00001 0.00031 -0.00002 6 3S 0.00065 -0.00050 1.56665 -0.00002 1.50998 7 3PX -0.02653 0.00082 0.85347 0.00000 0.28731 8 3PY -0.00187 0.02517 0.00000 0.33371 0.00001 9 3PZ 0.00000 0.35419 0.00006 -0.00024 -0.00001 10 4XX 0.00126 0.00005 -0.08296 -0.00001 0.75075 11 4YY -0.00136 -0.00003 0.53972 0.00001 -0.41176 12 4ZZ 0.00002 0.00000 -0.62980 0.00000 -0.30826 13 4XY -0.00009 0.00233 0.00000 -0.63885 -0.00001 14 4XZ 0.00000 -0.34544 -0.00001 -0.00078 0.00011 15 4YZ 0.03936 0.00000 -0.00096 0.00000 0.00041 16 2 S 1S -0.00017 0.00001 0.00699 0.00000 -0.01069 17 2S 0.00022 -0.00001 -0.00701 0.00000 0.08031 18 2PX 0.00102 -0.00004 -0.01669 0.00000 0.08619 19 2PY -0.00003 0.00034 0.00000 0.02472 0.00000 20 2PZ 0.00000 0.02456 0.00000 0.00004 0.00001 21 3S -0.00442 0.00019 0.22608 0.00000 -0.11099 22 3PX -0.00595 0.00025 0.08978 0.00001 -0.35667 23 3PY 0.00015 -0.00185 0.00000 -0.10395 0.00000 24 3PZ 0.00000 -0.08842 0.00000 -0.00012 -0.00005 25 4S -0.01197 0.00045 -0.03340 0.00001 -0.52147 26 4PX -0.00587 0.00023 -0.06774 0.00000 -0.30919 27 4PY 0.00017 -0.00250 0.00000 0.06402 0.00000 28 4PZ 0.00000 -0.07079 0.00000 0.00001 -0.00002 29 5XX -0.00293 0.00015 -0.01418 0.00001 -0.41044 30 5YY 0.00176 -0.00007 -0.07066 0.00000 0.25251 31 5ZZ 0.00131 -0.00010 -0.01044 0.00000 0.28828 32 5XY 0.00021 -0.00255 0.00000 -0.13980 0.00000 33 5XZ 0.00000 -0.24232 -0.00002 -0.00031 -0.00010 34 5YZ -0.00342 0.00000 0.00004 -0.00003 -0.00001 35 3 N 1S -0.00019 -0.00030 -0.00250 0.01063 -0.01083 36 2S -0.00071 -0.00191 -0.13646 -0.25170 0.08104 37 2PX -0.00139 0.00107 0.18477 0.15211 -0.03738 38 2PY 0.00019 0.00204 -0.14052 -0.21520 0.00706 39 2PZ 0.04570 0.08088 0.00003 0.00014 -0.00012 40 3S 0.01006 0.01749 -0.34149 0.28352 -0.36830 41 3PX 0.00740 -0.01190 0.08826 -0.79768 -0.49274 42 3PY 0.00675 -0.00053 -0.33372 0.27205 -0.59058 43 3PZ -0.05859 -0.19046 -0.00068 0.00058 0.00024 44 4XX -0.00199 0.00277 0.35689 -0.46844 -0.07671 45 4YY 0.00229 -0.00335 0.03040 0.21348 0.33997 46 4ZZ -0.00053 0.00002 -0.50677 0.13324 -0.27421 47 4XY 0.00161 -0.00073 -0.09436 -0.30029 0.30945 48 4XZ -0.50232 0.64846 -0.00087 0.00252 0.00180 49 4YZ -0.49741 -0.05909 -0.00080 0.00021 0.00181 50 4 H 1S 0.00053 -0.00195 -0.05143 0.01356 -0.60173 51 2S 0.00257 -0.00274 -0.10379 -0.08167 -0.08251 52 5 N 1S -0.00023 0.00031 -0.00250 -0.01063 -0.01083 53 2S -0.00104 0.00189 -0.13646 0.25170 0.08105 54 2PX -0.00118 -0.00102 0.18477 -0.15210 -0.03739 55 2PY -0.00045 0.00204 0.14052 -0.21520 -0.00707 56 2PZ -0.04570 0.08088 -0.00001 0.00014 0.00012 57 3S 0.01271 -0.01780 -0.34149 -0.28351 -0.36831 58 3PX 0.00543 0.01128 0.08826 0.79769 -0.49272 59 3PY -0.00667 -0.00017 0.33372 0.27204 0.59059 60 3PZ 0.05859 -0.19046 0.00060 0.00060 -0.00037 61 4XX -0.00193 -0.00283 0.35689 0.46844 -0.07670 62 4YY 0.00187 0.00321 0.03040 -0.21349 0.33997 63 4ZZ -0.00031 0.00019 -0.50677 -0.13323 -0.27421 64 4XY -0.00134 -0.00062 0.09436 -0.30029 -0.30946 65 4XZ 0.50234 0.64846 0.00102 0.00255 -0.00162 66 4YZ -0.49741 0.05909 -0.00079 -0.00021 0.00163 67 6 H 1S -0.00240 -0.00061 -0.30985 -0.53637 0.27090 68 2S -0.00169 -0.00285 -0.02859 -0.16893 0.16710 69 7 H 1S 0.00017 0.00186 -0.05143 -0.01355 -0.60173 70 2S 0.00214 0.00253 -0.10379 0.08167 -0.08251 71 8 H 1S -0.00265 0.00085 -0.30985 0.53636 0.27091 72 2S -0.00217 0.00301 -0.02859 0.16892 0.16710 61 62 63 64 65 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.25271 2.28687 2.30279 2.39707 2.43443 1 1 C 1S 0.00004 0.00000 -0.04866 0.00022 0.00000 2 2S 0.00045 0.00002 -0.70647 0.00334 0.00000 3 2PX 0.00017 0.00001 -0.29922 0.00168 0.00000 4 2PY -0.00173 0.11564 0.00000 0.00015 0.50063 5 2PZ 0.12539 0.00187 0.00008 0.00000 -0.00022 6 3S -0.00076 -0.00003 0.74590 -0.00402 0.00000 7 3PX -0.00004 0.00001 -0.53989 0.00023 0.00000 8 3PY 0.02500 -1.88237 -0.00004 0.00006 0.85183 9 3PZ 0.43055 0.00578 0.00017 0.00000 0.00035 10 4XX -0.00024 -0.00001 0.19373 -0.00174 0.00000 11 4YY -0.00005 0.00000 0.06530 0.00098 0.00000 12 4ZZ 0.00045 0.00002 -0.51489 0.00187 0.00000 13 4XY -0.00280 0.21756 0.00000 -0.00004 -0.18034 14 4XZ 0.84149 0.01191 0.00060 0.00000 0.00082 15 4YZ 0.00000 0.00001 0.00469 0.95990 -0.00027 16 2 S 1S 0.00000 0.00000 -0.01000 0.00005 0.00000 17 2S -0.00002 0.00000 0.04609 -0.00028 0.00000 18 2PX -0.00002 0.00000 0.05015 -0.00024 0.00000 19 2PY 0.00044 -0.03369 0.00000 0.00000 0.02631 20 2PZ -0.01849 -0.00026 0.00000 0.00000 -0.00003 21 3S 0.00008 0.00001 -0.23597 0.00110 0.00000 22 3PX 0.00010 0.00001 -0.26715 0.00112 0.00000 23 3PY -0.00236 0.17981 0.00000 0.00000 -0.11536 24 3PZ 0.05619 0.00079 0.00000 0.00000 0.00008 25 4S 0.00026 0.00002 -0.56508 0.00184 0.00000 26 4PX 0.00016 0.00001 -0.31484 0.00108 0.00000 27 4PY -0.00124 0.09596 0.00000 -0.00001 -0.07976 28 4PZ -0.07332 -0.00092 -0.00008 0.00000 -0.00006 29 5XX 0.00004 0.00000 -0.13537 0.00071 0.00000 30 5YY -0.00007 0.00000 0.13665 -0.00083 0.00000 31 5ZZ -0.00006 0.00000 0.18056 -0.00098 0.00000 32 5XY -0.00227 0.17695 0.00000 0.00000 -0.18076 33 5XZ 0.12996 0.00189 0.00003 0.00000 0.00018 34 5YZ 0.00000 0.00004 -0.00019 -0.04250 -0.00002 35 3 N 1S -0.00039 0.02794 0.01525 -0.00011 -0.03794 36 2S -0.00841 0.59838 -0.01127 -0.00027 -0.46949 37 2PX 0.00126 -0.10301 0.00865 0.00009 0.06033 38 2PY -0.00222 0.16066 -0.05944 0.00009 -0.12107 39 2PZ 0.00271 0.00008 0.00018 0.03192 -0.00013 40 3S 0.02837 -2.03699 -0.27600 0.00289 1.44183 41 3PX -0.01372 1.04010 -0.21438 0.00206 0.04229 42 3PY -0.00064 0.00328 0.51750 -0.00131 0.88971 43 3PZ -0.28473 -0.00336 0.00157 0.19324 -0.00064 44 4XX 0.00088 -0.07572 -0.54027 0.00245 0.59002 45 4YY 0.00604 -0.41058 0.27462 -0.00111 -0.20544 46 4ZZ -0.00748 0.52623 0.28452 -0.00172 -0.50812 47 4XY 0.00746 -0.47781 -0.51174 0.00240 -0.48245 48 4XZ 0.19334 0.00162 -0.00109 -0.40906 -0.00148 49 4YZ -0.60133 -0.00945 0.00162 0.47277 -0.00092 50 4 H 1S -0.01228 0.86049 0.32222 -0.00139 0.27672 51 2S -0.00158 0.10318 0.13963 -0.00022 0.09929 52 5 N 1S 0.00035 -0.02794 0.01525 -0.00009 0.03794 53 2S 0.00836 -0.59838 -0.01130 -0.00008 0.46949 54 2PX -0.00130 0.10301 0.00866 0.00008 -0.06033 55 2PY -0.00235 0.16065 0.05944 -0.00015 -0.12107 56 2PZ 0.00271 0.00006 -0.00019 -0.03192 -0.00010 57 3S -0.02744 2.03702 -0.27591 0.00236 -1.44183 58 3PX 0.01411 -1.04009 -0.21442 0.00187 -0.04229 59 3PY -0.00027 0.00331 -0.51750 0.00180 0.88971 60 3PZ -0.28473 -0.00347 -0.00183 -0.19324 -0.00060 61 4XX -0.00026 0.07575 -0.54027 0.00212 -0.59002 62 4YY -0.00624 0.41056 0.27464 -0.00098 0.20544 63 4ZZ 0.00702 -0.52625 0.28450 -0.00144 0.50812 64 4XY 0.00677 -0.47784 0.51172 -0.00269 -0.48244 65 4XZ 0.19334 0.00178 0.00124 0.40906 -0.00168 66 4YZ 0.60133 0.00918 0.00247 0.47277 0.00060 67 6 H 1S -0.00108 0.02001 0.46109 -0.00282 0.64542 68 2S -0.00156 0.15885 0.02089 -0.00026 -0.06550 69 7 H 1S 0.01189 -0.86051 0.32218 -0.00158 -0.27672 70 2S 0.00144 -0.10319 0.13962 -0.00032 -0.09929 71 8 H 1S 0.00044 -0.02004 0.46109 -0.00319 -0.64542 72 2S 0.00148 -0.15885 0.02088 -0.00027 0.06550 66 67 68 69 70 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.54977 2.75556 2.89775 3.75986 3.77029 1 1 C 1S -0.09488 0.00000 -0.02284 -0.14185 0.00000 2 2S 0.32584 0.00000 0.35062 1.06698 0.00000 3 2PX 0.51524 0.00000 0.09373 0.16485 0.00000 4 2PY 0.00000 0.84046 0.00000 0.00000 -0.24818 5 2PZ 0.00001 -0.00012 0.00000 0.00001 0.00009 6 3S 3.57304 0.00000 0.69464 -1.28037 0.00000 7 3PX 0.89808 0.00000 0.93297 -0.93719 0.00000 8 3PY 0.00000 2.32129 0.00000 0.00000 1.54712 9 3PZ -0.00003 -0.00077 0.00007 -0.00002 -0.00001 10 4XX 0.42872 0.00000 -0.81454 -0.50236 0.00000 11 4YY 0.47017 0.00000 0.93595 -0.39321 0.00000 12 4ZZ -0.92398 0.00000 -0.19582 -0.53421 0.00000 13 4XY 0.00000 1.17911 0.00000 0.00000 -0.18464 14 4XZ 0.00011 -0.00047 -0.00007 0.00000 0.00008 15 4YZ -0.00023 -0.00001 -0.00076 -0.00014 -0.00001 16 2 S 1S -0.01599 0.00000 0.02054 0.00682 0.00000 17 2S 0.06065 0.00000 -0.07212 -0.03376 0.00000 18 2PX 0.05289 0.00000 -0.06339 -0.00624 0.00000 19 2PY 0.00000 0.00667 0.00000 0.00000 0.01610 20 2PZ 0.00001 0.00000 -0.00001 0.00000 -0.00001 21 3S -0.43348 0.00000 0.59642 0.21864 0.00000 22 3PX -0.27115 0.00000 0.32641 0.01558 0.00000 23 3PY 0.00000 -0.09173 0.00000 0.00000 -0.09593 24 3PZ -0.00003 0.00001 0.00005 0.00000 0.00003 25 4S -0.08648 0.00000 0.26533 -0.29805 0.00000 26 4PX -0.03977 0.00000 0.11494 -0.18736 0.00000 27 4PY 0.00000 -0.15387 0.00000 0.00000 -0.14950 28 4PZ 0.00001 0.00010 0.00002 -0.00004 -0.00007 29 5XX -0.08465 0.00000 0.08385 -0.06370 0.00000 30 5YY 0.22974 0.00000 -0.28865 -0.11780 0.00000 31 5ZZ 0.18043 0.00000 -0.24972 -0.07914 0.00000 32 5XY 0.00000 0.01630 0.00000 0.00000 -0.09874 33 5XZ -0.00004 -0.00002 0.00006 0.00000 -0.00001 34 5YZ -0.00001 0.00000 0.00003 0.00002 -0.00002 35 3 N 1S 0.06992 -0.05144 0.02140 -0.32998 -0.36478 36 2S 0.32230 -0.25861 0.02380 0.70567 0.58858 37 2PX 0.08267 -0.11806 0.11397 -0.00581 0.06731 38 2PY -0.18022 0.23100 -0.11019 0.00395 -0.07698 39 2PZ 0.00007 -0.00016 0.00001 0.00016 0.00019 40 3S -2.25675 2.02589 -0.71731 2.81790 3.46037 41 3PX 0.67013 -1.11609 -0.12679 -0.05374 -0.49572 42 3PY -0.89879 1.00694 -0.53212 0.35166 0.31332 43 3PZ 0.00026 0.00049 0.00008 -0.00055 -0.00070 44 4XX 0.17531 -0.27483 -0.52941 -1.08952 -1.13031 45 4YY -0.60423 0.69971 0.39558 -1.04233 -1.11116 46 4ZZ 0.56215 -0.34865 0.11637 -1.02695 -1.21686 47 4XY 0.38987 -0.52079 0.60543 -0.04783 0.02249 48 4XZ -0.00031 0.00063 0.00109 0.00002 0.00014 49 4YZ -0.00015 0.00012 0.00022 -0.00007 0.00001 50 4 H 1S 0.24716 -0.17142 -0.39383 0.14671 0.02170 51 2S 0.02682 0.14585 -0.00680 -0.36427 -0.42192 52 5 N 1S 0.06992 0.05144 0.02140 -0.32998 0.36478 53 2S 0.32230 0.25861 0.02380 0.70567 -0.58858 54 2PX 0.08267 0.11806 0.11397 -0.00581 -0.06731 55 2PY 0.18022 0.23100 0.11019 -0.00395 -0.07698 56 2PZ -0.00008 -0.00015 0.00000 -0.00015 0.00018 57 3S -2.25675 -2.02589 -0.71731 2.81791 -3.46036 58 3PX 0.67013 1.11609 -0.12679 -0.05374 0.49572 59 3PY 0.89879 1.00694 0.53212 -0.35166 0.31332 60 3PZ -0.00023 0.00049 -0.00016 0.00053 -0.00065 61 4XX 0.17531 0.27483 -0.52941 -1.08952 1.13031 62 4YY -0.60423 -0.69971 0.39558 -1.04233 1.11116 63 4ZZ 0.56215 0.34865 0.11637 -1.02696 1.21686 64 4XY -0.38987 -0.52079 -0.60543 0.04783 0.02249 65 4XZ 0.00028 0.00061 -0.00105 -0.00002 0.00013 66 4YZ -0.00001 -0.00010 0.00012 -0.00007 -0.00001 67 6 H 1S -0.01770 -0.19964 0.40268 0.10618 -0.13804 68 2S -0.04794 -0.25638 -0.03520 -0.39126 0.34471 69 7 H 1S 0.24716 0.17142 -0.39383 0.14671 -0.02170 70 2S 0.02682 -0.14585 -0.00680 -0.36427 0.42192 71 8 H 1S -0.01770 0.19964 0.40268 0.10618 0.13804 72 2S -0.04794 0.25638 -0.03520 -0.39126 -0.34471 71 72 (A)--V (A)--V EIGENVALUES -- 3.99255 4.25309 1 1 C 1S -0.16853 -0.41941 2 2S 0.80318 2.67136 3 2PX -0.07932 -0.14111 4 2PY 0.00000 0.00000 5 2PZ 0.00000 0.00002 6 3S 0.94141 1.66111 7 3PX -0.38203 -0.23616 8 3PY 0.00000 0.00000 9 3PZ -0.00007 -0.00007 10 4XX -0.35436 -1.87470 11 4YY -0.81820 -1.99873 12 4ZZ -0.63155 -1.55456 13 4XY 0.00000 0.00000 14 4XZ 0.00005 -0.00002 15 4YZ 0.00008 0.00013 16 2 S 1S 0.15752 -0.05605 17 2S -0.72743 0.25800 18 2PX 0.02401 -0.03881 19 2PY 0.00000 0.00000 20 2PZ 0.00000 -0.00001 21 3S 5.90663 -2.26402 22 3PX -0.16854 0.09025 23 3PY 0.00000 0.00000 24 3PZ -0.00002 0.00001 25 4S -0.61413 -0.45352 26 4PX -0.17091 -0.37153 27 4PY 0.00000 0.00000 28 4PZ -0.00002 -0.00004 29 5XX -2.60443 1.12686 30 5YY -2.49551 0.94885 31 5ZZ -2.51658 0.93173 32 5XY 0.00000 0.00000 33 5XZ -0.00001 0.00003 34 5YZ -0.00001 -0.00001 35 3 N 1S 0.05290 0.08970 36 2S -0.06513 -0.19788 37 2PX -0.07650 -0.10542 38 2PY 0.06603 0.17401 39 2PZ -0.00004 -0.00009 40 3S -0.48333 -0.84501 41 3PX 0.15909 -0.04261 42 3PY 0.08504 0.11264 43 3PZ 0.00012 0.00021 44 4XX 0.22560 0.38673 45 4YY 0.19471 0.56577 46 4ZZ 0.18202 0.22115 47 4XY -0.10642 -0.18745 48 4XZ -0.00013 0.00002 49 4YZ -0.00007 -0.00003 50 4 H 1S 0.05771 -0.05782 51 2S 0.12084 0.18894 52 5 N 1S 0.05290 0.08970 53 2S -0.06513 -0.19788 54 2PX -0.07650 -0.10542 55 2PY -0.06603 -0.17401 56 2PZ 0.00003 0.00009 57 3S -0.48333 -0.84501 58 3PX 0.15909 -0.04261 59 3PY -0.08504 -0.11264 60 3PZ -0.00006 -0.00017 61 4XX 0.22560 0.38673 62 4YY 0.19471 0.56577 63 4ZZ 0.18202 0.22115 64 4XY 0.10642 0.18745 65 4XZ 0.00011 -0.00002 66 4YZ -0.00005 -0.00005 67 6 H 1S -0.06205 -0.03658 68 2S 0.03095 0.13420 69 7 H 1S 0.05771 -0.05782 70 2S 0.12084 0.18894 71 8 H 1S -0.06205 -0.03658 72 2S 0.03095 0.13420 DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 2.05010 2 2S -0.07254 0.36486 3 2PX 0.01829 -0.03382 0.44890 4 2PY 0.00000 0.00000 0.00000 0.37582 5 2PZ 0.00000 0.00000 0.00001 0.00005 0.29729 6 3S -0.13054 0.23594 -0.19509 0.00000 -0.00001 7 3PX 0.02978 -0.05546 0.09554 0.00000 -0.00001 8 3PY 0.00000 0.00000 0.00000 0.05192 -0.00003 9 3PZ 0.00000 0.00000 0.00000 0.00007 0.15576 10 4XX -0.01813 0.00006 -0.01222 0.00000 0.00000 11 4YY -0.01544 -0.00394 0.01482 0.00000 0.00000 12 4ZZ -0.00971 -0.02007 -0.00608 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.02559 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00039 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 S 1S -0.00187 0.00305 -0.01045 0.00000 0.00000 17 2S 0.00803 -0.01055 0.04393 0.00000 0.00001 18 2PX 0.04071 -0.08600 0.15891 0.00000 0.00003 19 2PY 0.00000 0.00000 0.00000 -0.02313 0.00003 20 2PZ 0.00001 -0.00002 0.00003 0.00002 -0.09547 21 3S -0.01208 0.01018 -0.08948 0.00000 -0.00001 22 3PX -0.09668 0.20886 -0.38924 0.00000 -0.00007 23 3PY 0.00000 0.00000 0.00000 0.05407 -0.00008 24 3PZ -0.00002 0.00004 -0.00007 -0.00006 0.23999 25 4S 0.05083 -0.10088 0.10739 0.00000 0.00001 26 4PX -0.00422 0.01973 -0.08669 0.00000 -0.00003 27 4PY 0.00000 0.00000 0.00000 0.01740 -0.00005 28 4PZ 0.00000 0.00001 -0.00002 -0.00005 0.12621 29 5XX -0.01798 0.03782 -0.05136 0.00000 -0.00001 30 5YY 0.00666 -0.01459 0.02441 0.00000 0.00000 31 5ZZ 0.00647 -0.01400 0.02359 0.00000 0.00001 32 5XY 0.00000 0.00000 0.00000 0.01619 0.00000 33 5XZ 0.00000 0.00001 -0.00001 0.00000 0.02721 34 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 N 1S 0.01410 -0.02705 -0.03959 0.05833 -0.00005 36 2S -0.02759 0.05158 0.08508 -0.12586 0.00012 37 2PX 0.03971 -0.08808 -0.07713 0.14915 0.00007 38 2PY -0.06624 0.14502 0.15884 -0.23237 -0.00002 39 2PZ 0.00003 -0.00008 -0.00008 0.00008 0.18311 40 3S -0.01303 0.02695 0.12929 -0.13337 0.00010 41 3PX 0.01643 -0.03791 -0.02377 0.07102 0.00009 42 3PY -0.02901 0.06232 0.09920 -0.11678 -0.00006 43 3PZ 0.00003 -0.00009 -0.00011 0.00009 0.11258 44 4XX -0.00076 0.00015 -0.01298 0.00006 0.00001 45 4YY -0.00333 0.00446 0.00979 0.00352 0.00001 46 4ZZ 0.00195 -0.00396 -0.00343 0.00458 -0.00003 47 4XY 0.00477 -0.00916 0.00340 0.00543 0.00000 48 4XZ 0.00000 0.00001 0.00001 -0.00002 -0.00490 49 4YZ 0.00001 -0.00002 -0.00002 0.00003 0.00842 50 4 H 1S 0.01404 -0.03326 -0.00870 0.04560 -0.00004 51 2S 0.01016 -0.02405 0.01357 0.04878 0.00000 52 5 N 1S 0.01410 -0.02705 -0.03959 -0.05833 0.00004 53 2S -0.02759 0.05158 0.08508 0.12586 -0.00011 54 2PX 0.03971 -0.08808 -0.07713 -0.14915 -0.00009 55 2PY 0.06624 -0.14502 -0.15884 -0.23237 -0.00002 56 2PZ -0.00003 0.00009 0.00006 0.00008 0.18311 57 3S -0.01303 0.02695 0.12929 0.13337 -0.00007 58 3PX 0.01643 -0.03791 -0.02377 -0.07102 -0.00010 59 3PY 0.02901 -0.06232 -0.09920 -0.11678 -0.00006 60 3PZ -0.00003 0.00009 0.00010 0.00009 0.11258 61 4XX -0.00076 0.00015 -0.01298 -0.00006 -0.00001 62 4YY -0.00333 0.00446 0.00979 -0.00352 -0.00001 63 4ZZ 0.00195 -0.00396 -0.00343 -0.00458 0.00002 64 4XY -0.00477 0.00916 -0.00340 0.00543 0.00000 65 4XZ 0.00000 -0.00001 -0.00001 -0.00002 -0.00490 66 4YZ 0.00001 -0.00002 -0.00002 -0.00002 -0.00842 67 6 H 1S 0.01135 -0.02891 -0.04784 -0.04043 0.00004 68 2S 0.00314 -0.00787 -0.07762 -0.03163 -0.00001 69 7 H 1S 0.01404 -0.03326 -0.00870 -0.04560 0.00004 70 2S 0.01016 -0.02405 0.01357 -0.04878 0.00001 71 8 H 1S 0.01135 -0.02891 -0.04784 0.04043 -0.00004 72 2S 0.00314 -0.00787 -0.07762 0.03163 0.00000 6 7 8 9 10 6 3S 0.24830 7 3PX -0.07144 0.03036 8 3PY 0.00000 0.00000 0.04956 9 3PZ 0.00000 -0.00001 0.00001 0.09077 10 4XX 0.00447 -0.00327 0.00000 0.00000 0.00159 11 4YY -0.00896 0.00359 0.00000 0.00000 -0.00132 12 4ZZ -0.00845 0.00136 0.00000 0.00000 0.00032 13 4XY 0.00000 0.00000 -0.00643 0.00001 0.00000 14 4XZ 0.00000 0.00000 -0.00001 -0.00437 0.00000 15 4YZ -0.00001 -0.00001 0.00000 0.00000 0.00000 16 2 S 1S -0.01016 -0.00562 0.00000 0.00000 0.00198 17 2S 0.04444 0.01359 0.00000 0.00000 -0.00991 18 2PX -0.13055 0.07952 0.00000 0.00002 -0.00723 19 2PY 0.00000 0.00000 -0.09791 0.00003 0.00000 20 2PZ -0.00001 0.00003 -0.00005 -0.07704 0.00000 21 3S -0.08706 0.00475 0.00000 0.00000 0.01713 22 3PX 0.31147 -0.11412 0.00000 -0.00004 0.00998 23 3PY 0.00000 0.00000 0.19431 -0.00006 0.00000 24 3PZ 0.00003 -0.00006 0.00016 0.19797 0.00001 25 4S -0.17262 0.04830 0.00000 0.00000 0.00366 26 4PX 0.05809 -0.02378 0.00000 -0.00002 0.00199 27 4PY 0.00000 0.00000 0.11998 -0.00004 0.00000 28 4PZ 0.00000 -0.00003 0.00010 0.11118 0.00000 29 5XX 0.04543 -0.01624 0.00000 -0.00001 0.00144 30 5YY -0.01756 0.00654 0.00000 0.00000 -0.00100 31 5ZZ -0.01678 0.00625 0.00000 0.00000 -0.00076 32 5XY 0.00000 0.00000 0.00824 0.00000 0.00000 33 5XZ 0.00001 -0.00001 0.00000 0.01688 0.00000 34 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 N 1S 0.01530 0.00246 -0.00763 -0.00002 0.00127 36 2S -0.03859 -0.00430 0.01638 0.00004 -0.00268 37 2PX -0.02511 -0.01913 0.01385 0.00006 0.01550 38 2PY 0.05010 0.01411 -0.02428 -0.00006 0.00240 39 2PZ 0.00015 0.00008 -0.00013 0.05703 0.00001 40 3S -0.07722 0.00827 0.06878 0.00001 -0.00447 41 3PX -0.01503 -0.00742 0.00094 0.00002 0.00730 42 3PY 0.00770 0.01196 -0.00833 -0.00005 0.00139 43 3PZ 0.00012 0.00006 -0.00012 0.02389 0.00001 44 4XX 0.00407 -0.00378 -0.00179 0.00001 0.00088 45 4YY -0.00214 0.00153 0.00060 0.00001 -0.00067 46 4ZZ 0.00067 0.00054 -0.00073 -0.00001 0.00003 47 4XY -0.00826 0.00187 0.00157 0.00000 -0.00038 48 4XZ 0.00001 0.00000 0.00000 -0.00315 0.00000 49 4YZ -0.00001 0.00000 0.00000 0.00414 0.00000 50 4 H 1S -0.04020 0.00191 0.01192 0.00001 -0.00664 51 2S -0.02777 0.00771 -0.00778 0.00001 -0.00303 52 5 N 1S 0.01530 0.00246 0.00763 0.00002 0.00127 53 2S -0.03859 -0.00430 -0.01638 -0.00004 -0.00268 54 2PX -0.02511 -0.01913 -0.01385 -0.00006 0.01550 55 2PY -0.05010 -0.01411 -0.02428 -0.00005 -0.00240 56 2PZ -0.00011 -0.00007 -0.00011 0.05703 -0.00001 57 3S -0.07722 0.00827 -0.06878 0.00001 -0.00447 58 3PX -0.01503 -0.00742 -0.00094 -0.00003 0.00730 59 3PY -0.00770 -0.01196 -0.00833 -0.00005 -0.00139 60 3PZ -0.00009 -0.00004 -0.00010 0.02389 -0.00001 61 4XX 0.00407 -0.00378 0.00179 -0.00001 0.00088 62 4YY -0.00214 0.00153 -0.00060 -0.00001 -0.00067 63 4ZZ 0.00067 0.00054 0.00073 0.00001 0.00003 64 4XY 0.00826 -0.00187 0.00157 0.00000 0.00038 65 4XZ -0.00001 0.00000 0.00000 -0.00315 0.00000 66 4YZ -0.00001 0.00000 0.00000 -0.00414 0.00000 67 6 H 1S -0.01062 -0.01965 -0.00577 -0.00003 0.00895 68 2S 0.02694 -0.02097 0.01574 -0.00006 0.00655 69 7 H 1S -0.04020 0.00191 -0.01192 -0.00001 -0.00664 70 2S -0.02777 0.00771 0.00778 0.00000 -0.00303 71 8 H 1S -0.01062 -0.01965 0.00577 0.00002 0.00895 72 2S 0.02694 -0.02097 -0.01574 0.00005 0.00655 11 12 13 14 15 11 4YY 0.00200 12 4ZZ -0.00002 0.00137 13 4XY 0.00000 0.00000 0.00440 14 4XZ 0.00000 0.00000 0.00000 0.00229 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00252 16 2 S 1S -0.00080 -0.00031 0.00000 0.00000 0.00000 17 2S 0.00430 0.00169 0.00000 0.00000 0.00000 18 2PX 0.00600 0.00220 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.01518 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.01488 0.00000 21 3S -0.01067 -0.00306 0.00000 0.00000 0.00000 22 3PX -0.01519 -0.00351 0.00000 0.00001 0.00000 23 3PY 0.00000 0.00000 -0.03906 0.00000 0.00000 24 3PZ 0.00000 -0.00001 0.00001 -0.03572 0.00000 25 4S 0.00127 0.00141 0.00000 0.00000 0.00000 26 4PX -0.00331 0.00083 0.00000 0.00000 0.00000 27 4PY 0.00000 0.00000 -0.02538 0.00000 0.00000 28 4PZ 0.00000 0.00000 0.00000 -0.02235 0.00000 29 5XX -0.00203 -0.00109 0.00000 0.00000 0.00000 30 5YY 0.00123 0.00040 0.00000 0.00000 0.00000 31 5ZZ 0.00094 0.00039 0.00000 0.00000 0.00000 32 5XY 0.00000 0.00000 -0.00035 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00000 -0.00127 0.00000 34 5YZ 0.00000 0.00000 0.00000 0.00000 0.00039 35 3 N 1S -0.00403 0.00293 0.00841 -0.00001 0.00001 36 2S 0.00910 -0.00589 -0.01795 0.00001 -0.00002 37 2PX -0.01504 0.00646 0.00427 0.00001 -0.00001 38 2PY -0.00587 -0.00972 -0.02216 0.00000 0.00000 39 2PZ -0.00001 0.00001 0.00000 0.01968 -0.03199 40 3S 0.01188 -0.00559 -0.03127 0.00002 -0.00003 41 3PX -0.00695 0.00261 0.00322 0.00002 -0.00001 42 3PY -0.00265 -0.00476 -0.01237 0.00000 0.00001 43 3PZ -0.00001 0.00001 0.00000 0.01769 -0.02656 44 4XX -0.00073 0.00019 0.00010 0.00000 0.00000 45 4YY 0.00087 -0.00047 0.00050 0.00000 0.00000 46 4ZZ -0.00031 0.00035 0.00069 0.00000 0.00000 47 4XY 0.00062 0.00038 0.00035 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00028 0.00004 49 4YZ 0.00000 0.00000 0.00000 0.00014 0.00006 50 4 H 1S 0.01035 0.00089 0.00574 -0.00001 0.00001 51 2S 0.00418 0.00073 0.00877 0.00000 0.00001 52 5 N 1S -0.00403 0.00293 -0.00841 0.00001 0.00001 53 2S 0.00910 -0.00589 0.01795 -0.00001 -0.00002 54 2PX -0.01504 0.00646 -0.00427 -0.00001 -0.00001 55 2PY 0.00587 0.00972 -0.02216 0.00000 0.00000 56 2PZ 0.00001 -0.00001 0.00000 0.01968 0.03199 57 3S 0.01188 -0.00559 0.03127 -0.00002 -0.00002 58 3PX -0.00695 0.00261 -0.00322 -0.00002 -0.00001 59 3PY 0.00265 0.00476 -0.01237 0.00000 -0.00001 60 3PZ 0.00001 -0.00001 0.00000 0.01769 0.02656 61 4XX -0.00073 0.00019 -0.00010 0.00000 0.00000 62 4YY 0.00087 -0.00047 -0.00050 0.00000 0.00000 63 4ZZ -0.00031 0.00035 -0.00069 0.00000 0.00000 64 4XY -0.00062 -0.00038 0.00035 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00028 -0.00004 66 4YZ 0.00000 0.00000 0.00000 -0.00014 0.00006 67 6 H 1S -0.00688 0.00212 0.00209 0.00001 0.00002 68 2S -0.00679 0.00195 -0.00457 0.00002 0.00001 69 7 H 1S 0.01035 0.00089 -0.00574 0.00001 0.00001 70 2S 0.00418 0.00073 -0.00877 0.00000 0.00001 71 8 H 1S -0.00688 0.00212 -0.00209 -0.00001 0.00002 72 2S -0.00679 0.00195 0.00457 -0.00002 0.00001 16 17 18 19 20 16 2 S 1S 2.15354 17 2S -0.60002 2.35607 18 2PX 0.00645 -0.03047 2.04232 19 2PY 0.00000 0.00000 0.00000 2.09612 20 2PZ 0.00000 0.00000 -0.00001 0.00001 2.07901 21 3S 0.02568 -0.38323 0.06327 0.00000 0.00001 22 3PX -0.01789 0.08420 -0.13195 0.00000 0.00002 23 3PY 0.00000 0.00000 0.00000 -0.28091 -0.00002 24 3PZ 0.00000 0.00001 0.00002 -0.00002 -0.23680 25 4S 0.06912 -0.28997 0.12362 0.00000 0.00002 26 4PX -0.00889 0.04185 -0.05211 0.00000 0.00002 27 4PY 0.00000 0.00000 0.00000 -0.22802 -0.00001 28 4PZ 0.00000 0.00001 0.00002 -0.00002 -0.19293 29 5XX 0.02570 -0.03097 -0.02033 0.00000 0.00000 30 5YY 0.02519 -0.02839 0.00976 0.00000 0.00000 31 5ZZ 0.02532 -0.02915 0.00943 0.00000 0.00000 32 5XY 0.00000 0.00000 0.00000 -0.00917 0.00000 33 5XZ 0.00000 0.00000 0.00000 0.00000 -0.01553 34 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 N 1S 0.00073 -0.00311 -0.00725 0.01191 -0.00002 36 2S -0.00212 0.00841 0.01747 -0.02173 0.00005 37 2PX 0.00374 -0.01632 -0.01939 0.02055 0.00004 38 2PY -0.00061 0.00239 0.01787 -0.00701 -0.00001 39 2PZ 0.00000 -0.00001 -0.00003 0.00002 0.05896 40 3S 0.00236 -0.00596 0.03108 -0.13342 0.00009 41 3PX 0.00360 -0.01340 -0.01367 0.03017 0.00009 42 3PY 0.00310 -0.01168 0.01051 -0.01651 -0.00002 43 3PZ 0.00000 -0.00001 -0.00004 0.00004 0.07114 44 4XX -0.00005 -0.00035 -0.00417 0.00502 0.00000 45 4YY -0.00011 0.00048 0.00284 0.00029 0.00000 46 4ZZ -0.00018 0.00041 -0.00022 0.00194 -0.00001 47 4XY 0.00006 -0.00010 0.00324 -0.00091 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00311 49 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00192 50 4 H 1S -0.00055 0.00250 0.00939 -0.00387 -0.00002 51 2S 0.00091 -0.00540 0.01089 0.01999 0.00001 52 5 N 1S 0.00073 -0.00311 -0.00725 -0.01191 0.00002 53 2S -0.00212 0.00841 0.01747 0.02173 -0.00004 54 2PX 0.00374 -0.01632 -0.01939 -0.02055 -0.00005 55 2PY 0.00061 -0.00239 -0.01787 -0.00701 -0.00001 56 2PZ 0.00000 0.00001 0.00001 0.00002 0.05896 57 3S 0.00236 -0.00596 0.03108 0.13342 -0.00010 58 3PX 0.00360 -0.01340 -0.01367 -0.03017 -0.00010 59 3PY -0.00310 0.01168 -0.01051 -0.01651 0.00000 60 3PZ 0.00000 0.00000 0.00002 0.00004 0.07114 61 4XX -0.00005 -0.00035 -0.00417 -0.00502 0.00000 62 4YY -0.00011 0.00048 0.00284 -0.00029 0.00000 63 4ZZ -0.00018 0.00041 -0.00022 -0.00194 0.00001 64 4XY -0.00006 0.00010 -0.00324 -0.00091 0.00000 65 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00311 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00192 67 6 H 1S 0.00102 -0.00492 -0.01659 -0.01621 0.00004 68 2S -0.00046 0.00197 -0.02871 -0.03673 0.00011 69 7 H 1S -0.00055 0.00250 0.00939 0.00387 0.00002 70 2S 0.00091 -0.00540 0.01089 -0.01999 -0.00001 71 8 H 1S 0.00102 -0.00492 -0.01659 0.01621 -0.00005 72 2S -0.00046 0.00197 -0.02871 0.03673 -0.00011 21 22 23 24 25 21 3S 1.11998 22 3PX -0.16478 0.49390 23 3PY 0.00000 0.00000 0.88293 24 3PZ -0.00003 -0.00005 0.00005 0.76435 25 4S 0.53924 -0.26921 0.00000 -0.00004 0.34345 26 4PX -0.08475 0.10771 0.00000 -0.00006 -0.07825 27 4PY 0.00000 0.00000 0.55154 0.00003 0.00000 28 4PZ -0.00002 -0.00006 0.00005 0.45638 -0.00001 29 5XX -0.00836 0.06606 0.00000 0.00000 -0.02916 30 5YY -0.01982 -0.02575 0.00000 0.00000 0.00390 31 5ZZ -0.01725 -0.02472 0.00000 0.00001 0.00456 32 5XY 0.00000 0.00000 0.02996 -0.00001 0.00000 33 5XZ 0.00000 0.00001 -0.00001 0.04264 -0.00001 34 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 N 1S 0.00869 0.01885 -0.03050 0.00005 -0.00239 36 2S -0.02061 -0.04357 0.06313 -0.00013 0.00575 37 2PX 0.04259 0.05513 -0.05814 -0.00011 0.00609 38 2PY -0.00598 -0.04465 0.02044 0.00004 0.00112 39 2PZ 0.00004 0.00008 -0.00005 -0.15871 0.00004 40 3S -0.00602 -0.10129 0.30548 -0.00024 0.03565 41 3PX 0.02143 0.01696 -0.05468 -0.00027 0.00658 42 3PY 0.01558 -0.04799 0.02750 0.00005 0.01899 43 3PZ 0.00004 0.00011 -0.00012 -0.18558 0.00002 44 4XX 0.00228 0.01269 -0.01243 0.00000 -0.00359 45 4YY -0.00109 -0.00736 0.00083 0.00000 0.00191 46 4ZZ -0.00038 0.00088 -0.00217 0.00002 -0.00030 47 4XY -0.00020 -0.00846 0.00361 0.00000 0.00383 48 4XZ -0.00001 -0.00001 0.00001 -0.00854 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00469 0.00000 50 4 H 1S -0.01025 -0.02775 0.01452 0.00006 0.00963 51 2S 0.01110 -0.03555 -0.05987 -0.00002 0.01995 52 5 N 1S 0.00869 0.01885 0.03050 -0.00005 -0.00239 53 2S -0.02061 -0.04357 -0.06313 0.00011 0.00575 54 2PX 0.04259 0.05513 0.05814 0.00014 0.00609 55 2PY 0.00598 0.04465 0.02044 0.00004 -0.00112 56 2PZ -0.00002 -0.00004 -0.00003 -0.15871 -0.00003 57 3S -0.00602 -0.10129 -0.30548 0.00024 0.03565 58 3PX 0.02143 0.01696 0.05468 0.00029 0.00658 59 3PY -0.01558 0.04799 0.02750 0.00002 -0.01899 60 3PZ -0.00002 -0.00006 -0.00011 -0.18558 -0.00001 61 4XX 0.00228 0.01269 0.01243 0.00000 -0.00359 62 4YY -0.00109 -0.00736 -0.00083 0.00000 0.00191 63 4ZZ -0.00038 0.00088 0.00217 -0.00002 -0.00030 64 4XY 0.00020 0.00846 0.00361 0.00000 -0.00383 65 4XZ 0.00001 0.00001 0.00001 -0.00854 0.00000 66 4YZ 0.00000 0.00001 0.00000 -0.00469 0.00000 67 6 H 1S 0.01614 0.04823 0.04486 -0.00011 -0.00708 68 2S 0.00186 0.07839 0.10350 -0.00029 -0.02712 69 7 H 1S -0.01025 -0.02775 -0.01452 -0.00005 0.00963 70 2S 0.01110 -0.03555 0.05987 0.00003 0.01995 71 8 H 1S 0.01614 0.04823 -0.04486 0.00013 -0.00708 72 2S 0.00186 0.07839 -0.10350 0.00031 -0.02712 26 27 28 29 30 26 4PX 0.02813 27 4PY 0.00000 0.34685 28 4PZ -0.00004 0.00004 0.27523 29 5XX 0.01290 0.00000 0.00000 0.01010 30 5YY -0.00433 0.00000 0.00000 -0.00316 0.00275 31 5ZZ -0.00417 0.00000 0.00000 -0.00300 0.00261 32 5XY 0.00000 0.01801 -0.00001 0.00000 0.00000 33 5XZ 0.00000 -0.00001 0.02442 0.00000 0.00000 34 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 N 1S 0.00551 -0.01971 0.00004 0.00167 -0.00142 36 2S -0.01213 0.04075 -0.00009 -0.00436 0.00326 37 2PX 0.02465 -0.04844 -0.00008 0.00301 -0.00410 38 2PY -0.02081 0.02228 0.00004 -0.00184 0.00099 39 2PZ 0.00007 -0.00003 -0.11354 0.00000 0.00000 40 3S -0.02460 0.19357 -0.00015 -0.01197 0.00657 41 3PX 0.00931 -0.04042 -0.00017 0.00047 -0.00142 42 3PY -0.01613 0.02204 0.00004 -0.00420 0.00163 43 3PZ 0.00007 -0.00008 -0.12475 0.00000 0.00000 44 4XX 0.00322 -0.00815 0.00000 0.00155 -0.00079 45 4YY -0.00223 0.00045 0.00000 -0.00075 0.00045 46 4ZZ 0.00045 -0.00140 0.00001 0.00000 -0.00004 47 4XY -0.00132 0.00203 0.00000 -0.00132 0.00058 48 4XZ 0.00000 0.00001 -0.00494 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00226 0.00000 0.00000 50 4 H 1S -0.00532 0.00765 0.00004 -0.00391 0.00275 51 2S -0.00793 -0.03888 -0.00002 -0.00474 0.00213 52 5 N 1S 0.00552 0.01971 -0.00003 0.00167 -0.00142 53 2S -0.01213 -0.04075 0.00008 -0.00436 0.00326 54 2PX 0.02465 0.04844 0.00009 0.00301 -0.00410 55 2PY 0.02081 0.02228 0.00003 0.00184 -0.00099 56 2PZ -0.00003 -0.00002 -0.11354 0.00000 0.00000 57 3S -0.02460 -0.19357 0.00016 -0.01197 0.00657 58 3PX 0.00931 0.04042 0.00019 0.00047 -0.00142 59 3PY 0.01613 0.02204 0.00002 0.00420 -0.00163 60 3PZ -0.00004 -0.00007 -0.12475 0.00000 0.00000 61 4XX 0.00322 0.00815 0.00000 0.00155 -0.00079 62 4YY -0.00223 -0.00045 0.00000 -0.00075 0.00045 63 4ZZ 0.00045 0.00140 -0.00002 0.00000 -0.00004 64 4XY 0.00132 0.00203 0.00000 0.00132 -0.00058 65 4XZ 0.00000 0.00001 -0.00494 0.00000 0.00000 66 4YZ 0.00000 0.00000 -0.00226 0.00000 0.00000 67 6 H 1S 0.01728 0.03444 -0.00007 0.00428 -0.00306 68 2S 0.02143 0.06799 -0.00018 0.00900 -0.00465 69 7 H 1S -0.00532 -0.00765 -0.00003 -0.00391 0.00275 70 2S -0.00793 0.03888 0.00002 -0.00474 0.00213 71 8 H 1S 0.01728 -0.03444 0.00008 0.00428 -0.00306 72 2S 0.02143 -0.06799 0.00019 0.00900 -0.00465 31 32 33 34 35 31 5ZZ 0.00252 32 5XY 0.00000 0.00159 33 5XZ 0.00000 0.00000 0.00324 34 5YZ 0.00000 0.00000 0.00000 0.00006 35 3 N 1S -0.00093 0.00104 0.00000 0.00000 2.05672 36 2S 0.00223 -0.00218 0.00000 0.00000 -0.11164 37 2PX -0.00155 0.00589 0.00000 0.00000 0.00128 38 2PY 0.00274 -0.00726 0.00000 0.00000 0.00212 39 2PZ 0.00000 0.00001 0.00564 -0.00492 -0.00008 40 3S 0.00522 0.00535 -0.00001 0.00000 -0.19280 41 3PX -0.00018 0.00198 0.00000 0.00000 -0.00162 42 3PY 0.00257 -0.00302 0.00000 0.00000 -0.00196 43 3PZ 0.00000 0.00001 0.00027 -0.00408 -0.00009 44 4XX -0.00069 -0.00030 0.00000 0.00000 -0.02107 45 4YY 0.00033 0.00009 0.00000 0.00000 -0.02009 46 4ZZ -0.00002 0.00008 0.00000 0.00000 -0.00876 47 4XY 0.00048 0.00029 0.00000 0.00000 -0.00208 48 4XZ 0.00000 0.00000 -0.00061 0.00001 0.00001 49 4YZ 0.00000 0.00000 0.00069 0.00001 -0.00001 50 4 H 1S 0.00087 0.00132 0.00000 0.00000 -0.05560 51 2S 0.00143 -0.00053 0.00000 0.00000 -0.00227 52 5 N 1S -0.00093 -0.00104 0.00000 0.00000 -0.00465 53 2S 0.00223 0.00218 0.00000 0.00000 0.01063 54 2PX -0.00155 -0.00589 0.00000 0.00000 0.00113 55 2PY -0.00274 -0.00726 0.00000 0.00000 -0.01719 56 2PZ 0.00000 0.00001 0.00564 0.00492 0.00003 57 3S 0.00522 -0.00535 0.00000 0.00000 0.01786 58 3PX -0.00018 -0.00198 0.00000 0.00000 -0.00167 59 3PY -0.00257 -0.00302 0.00000 0.00000 -0.00561 60 3PZ 0.00000 0.00001 0.00027 0.00408 0.00003 61 4XX -0.00069 0.00030 0.00000 0.00000 0.00092 62 4YY 0.00033 -0.00009 0.00000 0.00000 -0.00230 63 4ZZ -0.00002 -0.00008 0.00000 0.00000 -0.00016 64 4XY -0.00048 0.00029 0.00000 0.00000 0.00052 65 4XZ 0.00000 0.00000 -0.00061 -0.00001 0.00000 66 4YZ 0.00000 0.00000 -0.00069 0.00001 0.00000 67 6 H 1S -0.00185 -0.00149 0.00000 0.00000 0.00522 68 2S -0.00370 0.00147 -0.00001 0.00000 -0.00041 69 7 H 1S 0.00087 -0.00132 0.00000 0.00000 -0.00926 70 2S 0.00143 0.00053 0.00000 0.00000 -0.01171 71 8 H 1S -0.00185 0.00149 0.00000 0.00000 -0.05313 72 2S -0.00370 -0.00147 0.00001 0.00000 0.00207 36 37 38 39 40 36 2S 0.38189 37 2PX -0.00448 0.48373 38 2PY -0.00633 0.01368 0.48294 39 2PZ 0.00021 0.00015 -0.00011 0.68360 40 3S 0.42448 -0.02577 0.01825 0.00036 0.54672 41 3PX 0.00222 0.23470 0.01245 0.00033 -0.01444 42 3PY 0.00293 0.01994 0.25565 -0.00023 0.02391 43 3PZ 0.00023 0.00024 -0.00015 0.55505 0.00033 44 4XX 0.00854 0.02084 -0.00362 0.00002 0.00492 45 4YY 0.00644 -0.01379 -0.00767 0.00003 0.00763 46 4ZZ -0.01734 -0.00087 -0.00003 -0.00008 -0.01843 47 4XY 0.00469 -0.00348 -0.01503 0.00000 0.00643 48 4XZ -0.00003 -0.00010 -0.00001 -0.00102 -0.00002 49 4YZ 0.00002 -0.00001 -0.00007 0.00555 0.00002 50 4 H 1S 0.11953 -0.14158 -0.24480 -0.00028 0.12524 51 2S 0.00284 -0.05884 -0.11358 -0.00010 -0.01444 52 5 N 1S 0.01063 0.00113 0.01719 -0.00003 0.01786 53 2S -0.02381 -0.00296 -0.04112 0.00007 -0.03824 54 2PX -0.00296 -0.01510 0.00535 0.00006 -0.00691 55 2PY 0.04112 -0.00535 0.06245 0.00004 0.07531 56 2PZ -0.00007 -0.00005 0.00005 -0.12767 -0.00013 57 3S -0.03824 -0.00691 -0.07531 0.00012 -0.11480 58 3PX 0.00277 -0.01236 0.01208 -0.00005 0.00941 59 3PY 0.01440 -0.00168 0.03640 0.00006 0.03440 60 3PZ -0.00007 -0.00006 0.00005 -0.11837 -0.00013 61 4XX -0.00209 0.00198 -0.00509 0.00001 -0.00071 62 4YY 0.00454 -0.00339 0.01027 0.00000 0.00645 63 4ZZ 0.00040 -0.00005 0.00009 -0.00002 0.00099 64 4XY -0.00132 -0.00016 -0.00176 0.00000 -0.00243 65 4XZ 0.00000 0.00000 0.00000 -0.00007 0.00000 66 4YZ 0.00000 0.00000 0.00001 -0.00710 0.00000 67 6 H 1S -0.01198 -0.00351 -0.02082 -0.00006 -0.01389 68 2S 0.00020 0.01089 -0.01162 0.00011 0.01522 69 7 H 1S 0.02161 -0.00358 0.03605 -0.00006 0.04138 70 2S 0.02563 -0.01053 0.04807 -0.00010 0.05678 71 8 H 1S 0.11151 0.28428 -0.00089 -0.00046 0.10151 72 2S -0.00773 0.16292 -0.00481 -0.00026 -0.04451 41 42 43 44 45 41 3PX 0.11535 42 3PY 0.01262 0.13777 43 3PZ 0.00033 -0.00022 0.45653 44 4XX 0.01024 -0.00196 0.00002 0.00178 45 4YY -0.00630 -0.00409 0.00002 -0.00044 0.00110 46 4ZZ -0.00066 -0.00027 -0.00007 -0.00032 -0.00017 47 4XY -0.00179 -0.00745 0.00000 -0.00017 0.00048 48 4XZ -0.00005 -0.00001 -0.00002 0.00000 0.00000 49 4YZ 0.00000 -0.00004 0.00357 0.00000 0.00000 50 4 H 1S -0.06914 -0.13039 -0.00021 -0.00172 0.01041 51 2S -0.02657 -0.06094 -0.00008 -0.00188 0.00469 52 5 N 1S -0.00167 0.00561 -0.00003 0.00092 -0.00230 53 2S 0.00277 -0.01440 0.00007 -0.00209 0.00454 54 2PX -0.01236 0.00168 0.00007 0.00198 -0.00339 55 2PY -0.01208 0.03640 0.00004 0.00509 -0.01027 56 2PZ 0.00005 0.00007 -0.11837 -0.00001 0.00000 57 3S 0.00941 -0.03440 0.00013 -0.00071 0.00645 58 3PX -0.00874 0.00680 -0.00004 0.00016 -0.00130 59 3PY -0.00680 0.01986 0.00005 0.00271 -0.00582 60 3PZ 0.00004 0.00007 -0.10247 -0.00001 0.00000 61 4XX 0.00016 -0.00271 0.00001 0.00027 -0.00026 62 4YY -0.00130 0.00582 0.00000 -0.00026 0.00014 63 4ZZ -0.00023 -0.00025 -0.00002 0.00005 -0.00018 64 4XY -0.00009 -0.00152 0.00000 0.00003 0.00018 65 4XZ 0.00000 0.00000 0.00077 0.00000 0.00000 66 4YZ -0.00001 0.00001 -0.00486 0.00000 0.00000 67 6 H 1S -0.00509 -0.00995 -0.00003 0.00107 -0.00111 68 2S -0.00023 -0.00714 0.00011 0.00166 -0.00214 69 7 H 1S -0.00336 0.02443 -0.00006 0.00064 -0.00256 70 2S -0.00723 0.02934 -0.00010 -0.00099 -0.00148 71 8 H 1S 0.13936 0.00695 -0.00029 0.01630 -0.00648 72 2S 0.08022 -0.00296 -0.00017 0.00961 -0.00546 46 47 48 49 50 46 4ZZ 0.00090 47 4XY -0.00016 0.00074 48 4XZ 0.00000 0.00000 0.00012 49 4YZ 0.00000 0.00000 -0.00012 0.00025 50 4 H 1S -0.00487 0.01016 0.00003 0.00004 0.19827 51 2S -0.00003 0.00432 0.00001 0.00002 0.07698 52 5 N 1S -0.00016 -0.00052 0.00000 0.00000 -0.00926 53 2S 0.00040 0.00132 0.00000 0.00000 0.02161 54 2PX -0.00005 0.00016 0.00000 0.00000 -0.00358 55 2PY -0.00009 -0.00176 0.00000 -0.00001 -0.03605 56 2PZ 0.00002 0.00000 -0.00007 0.00710 0.00007 57 3S 0.00099 0.00243 0.00000 0.00000 0.04138 58 3PX -0.00023 0.00009 0.00000 -0.00001 -0.00336 59 3PY 0.00025 -0.00152 0.00000 -0.00001 -0.02443 60 3PZ 0.00002 0.00000 0.00077 0.00486 0.00006 61 4XX 0.00005 -0.00003 0.00000 0.00000 0.00064 62 4YY -0.00018 -0.00018 0.00000 0.00000 -0.00256 63 4ZZ 0.00002 0.00002 0.00000 0.00000 -0.00021 64 4XY -0.00002 -0.00013 0.00000 0.00000 0.00061 65 4XZ 0.00000 0.00000 0.00012 -0.00012 0.00000 66 4YZ 0.00000 0.00000 0.00012 -0.00024 0.00000 67 6 H 1S 0.00019 0.00037 0.00000 0.00000 0.00579 68 2S -0.00017 -0.00040 0.00000 0.00000 -0.00215 69 7 H 1S -0.00021 -0.00061 0.00000 0.00000 -0.01550 70 2S -0.00064 -0.00040 0.00000 0.00000 -0.01604 71 8 H 1S -0.00559 -0.00106 -0.00006 0.00000 -0.04548 72 2S -0.00015 -0.00236 -0.00003 0.00000 -0.04693 51 52 53 54 55 51 2S 0.04274 52 5 N 1S -0.01171 2.05672 53 2S 0.02563 -0.11164 0.38189 54 2PX -0.01053 0.00128 -0.00448 0.48373 55 2PY -0.04807 -0.00212 0.00633 -0.01368 0.48294 56 2PZ 0.00011 0.00008 -0.00020 -0.00016 -0.00007 57 3S 0.05678 -0.19280 0.42448 -0.02577 -0.01825 58 3PX -0.00723 -0.00162 0.00222 0.23470 -0.01245 59 3PY -0.02934 0.00196 -0.00293 -0.01994 0.25565 60 3PZ 0.00010 0.00009 -0.00022 -0.00026 -0.00010 61 4XX -0.00099 -0.02107 0.00854 0.02084 0.00362 62 4YY -0.00148 -0.02009 0.00644 -0.01379 0.00767 63 4ZZ -0.00064 -0.00876 -0.01734 -0.00087 0.00003 64 4XY 0.00040 0.00208 -0.00469 0.00348 -0.01503 65 4XZ 0.00000 -0.00001 0.00003 0.00009 -0.00001 66 4YZ 0.00000 -0.00001 0.00002 -0.00001 0.00006 67 6 H 1S -0.00108 -0.05313 0.11151 0.28428 0.00089 68 2S -0.01290 0.00207 -0.00773 0.16292 0.00481 69 7 H 1S -0.01604 -0.05560 0.11953 -0.14158 0.24480 70 2S -0.01750 -0.00227 0.00284 -0.05884 0.11358 71 8 H 1S -0.03314 0.00522 -0.01198 -0.00351 0.02082 72 2S -0.01720 -0.00041 0.00020 0.01089 0.01162 56 57 58 59 60 56 2PZ 0.68360 57 3S -0.00036 0.54672 58 3PX -0.00034 -0.01444 0.11535 59 3PY -0.00018 -0.02391 -0.01262 0.13777 60 3PZ 0.55505 -0.00034 -0.00035 -0.00016 0.45653 61 4XX -0.00001 0.00492 0.01024 0.00196 -0.00002 62 4YY -0.00003 0.00763 -0.00630 0.00409 -0.00002 63 4ZZ 0.00008 -0.01843 -0.00066 0.00027 0.00007 64 4XY 0.00000 -0.00643 0.00179 -0.00745 0.00000 65 4XZ -0.00102 0.00002 0.00005 -0.00001 -0.00002 66 4YZ -0.00555 0.00002 0.00000 0.00004 -0.00357 67 6 H 1S 0.00047 0.10151 0.13936 -0.00695 0.00029 68 2S 0.00026 -0.04451 0.08022 0.00296 0.00018 69 7 H 1S 0.00022 0.12524 -0.06914 0.13039 0.00018 70 2S 0.00008 -0.01444 -0.02657 0.06094 0.00007 71 8 H 1S 0.00006 -0.01389 -0.00509 0.00995 0.00004 72 2S -0.00011 0.01522 -0.00023 0.00714 -0.00011 61 62 63 64 65 61 4XX 0.00178 62 4YY -0.00044 0.00110 63 4ZZ -0.00032 -0.00017 0.00090 64 4XY 0.00017 -0.00048 0.00016 0.00074 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00012 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00012 67 6 H 1S 0.01630 -0.00648 -0.00559 0.00106 0.00006 68 2S 0.00961 -0.00546 -0.00015 0.00236 0.00003 69 7 H 1S -0.00172 0.01041 -0.00487 -0.01016 -0.00002 70 2S -0.00188 0.00469 -0.00003 -0.00432 -0.00001 71 8 H 1S 0.00107 -0.00111 0.00019 -0.00037 0.00000 72 2S 0.00166 -0.00214 -0.00017 0.00040 0.00000 66 67 68 69 70 66 4YZ 0.00025 67 6 H 1S 0.00000 0.20452 68 2S 0.00000 0.10080 0.07121 69 7 H 1S 0.00004 -0.04548 -0.04693 0.19827 70 2S 0.00002 -0.03314 -0.01720 0.07698 0.04274 71 8 H 1S 0.00000 -0.00214 0.00917 0.00579 -0.00108 72 2S 0.00000 0.00917 0.00775 -0.00215 -0.01290 71 72 71 8 H 1S 0.20452 72 2S 0.10080 0.07121 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05010 2 2S -0.01589 0.36486 3 2PX 0.00000 0.00000 0.44890 4 2PY 0.00000 0.00000 0.00000 0.37582 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.29729 6 3S -0.02405 0.19165 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.05443 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.02958 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.08874 10 4XX -0.00143 0.00004 0.00000 0.00000 0.00000 11 4YY -0.00122 -0.00280 0.00000 0.00000 0.00000 12 4ZZ -0.00077 -0.01426 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 S 1S 0.00000 0.00000 0.00002 0.00000 0.00000 17 2S 0.00000 -0.00008 -0.00087 0.00000 0.00000 18 2PX 0.00000 -0.00080 -0.00332 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.00006 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00025 21 3S -0.00015 0.00135 0.01596 0.00000 0.00000 22 3PX -0.00305 0.04908 0.10653 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00409 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.01817 25 4S 0.00228 -0.02690 -0.01864 0.00000 0.00000 26 4PX -0.00040 0.00930 0.01351 0.00000 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00277 0.00000 28 4PZ 0.00000 0.00000 0.00000 0.00000 0.02013 29 5XX -0.00030 0.00776 0.01487 0.00000 0.00000 30 5YY 0.00000 -0.00052 -0.00148 0.00000 0.00000 31 5ZZ 0.00000 -0.00050 -0.00143 0.00000 0.00000 32 5XY 0.00000 0.00000 0.00000 0.00151 0.00000 33 5XZ 0.00000 0.00000 0.00000 0.00000 0.00253 34 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 N 1S 0.00000 -0.00037 -0.00065 -0.00153 0.00000 36 2S -0.00020 0.00744 0.01036 0.02433 0.00000 37 2PX -0.00038 0.00918 0.00173 0.02335 0.00000 38 2PY -0.00100 0.02401 0.02487 0.04009 0.00000 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.01394 40 3S -0.00074 0.00888 0.01913 0.03134 0.00000 41 3PX -0.00112 0.01107 -0.00231 0.01555 0.00000 42 3PY -0.00315 0.02889 0.02172 0.01317 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.02646 44 4XX -0.00001 0.00002 -0.00047 -0.00001 0.00000 45 4YY -0.00012 0.00116 0.00250 -0.00082 0.00000 46 4ZZ 0.00000 -0.00035 -0.00025 -0.00053 0.00000 47 4XY -0.00018 0.00170 -0.00016 0.00119 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00046 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00126 50 4 H 1S 0.00000 -0.00040 -0.00002 -0.00114 0.00000 51 2S 0.00018 -0.00316 0.00019 -0.00632 0.00000 52 5 N 1S 0.00000 -0.00037 -0.00065 -0.00153 0.00000 53 2S -0.00020 0.00744 0.01036 0.02433 0.00000 54 2PX -0.00038 0.00918 0.00173 0.02335 0.00000 55 2PY -0.00100 0.02401 0.02487 0.04009 0.00000 56 2PZ 0.00000 0.00000 0.00000 0.00000 0.01394 57 3S -0.00074 0.00888 0.01913 0.03134 0.00000 58 3PX -0.00112 0.01107 -0.00231 0.01555 0.00000 59 3PY -0.00315 0.02889 0.02172 0.01317 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.02646 61 4XX -0.00001 0.00002 -0.00047 -0.00001 0.00000 62 4YY -0.00012 0.00116 0.00250 -0.00082 0.00000 63 4ZZ 0.00000 -0.00035 -0.00025 -0.00053 0.00000 64 4XY -0.00018 0.00170 -0.00016 0.00119 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00046 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00126 67 6 H 1S 0.00000 -0.00027 -0.00079 -0.00045 0.00000 68 2S 0.00005 -0.00093 -0.00772 -0.00213 0.00000 69 7 H 1S 0.00000 -0.00040 -0.00002 -0.00114 0.00000 70 2S 0.00018 -0.00316 0.00019 -0.00632 0.00000 71 8 H 1S 0.00000 -0.00027 -0.00079 -0.00045 0.00000 72 2S 0.00005 -0.00093 -0.00772 -0.00213 0.00000 6 7 8 9 10 6 3S 0.24830 7 3PX 0.00000 0.03036 8 3PY 0.00000 0.00000 0.04956 9 3PZ 0.00000 0.00000 0.00000 0.09077 10 4XX 0.00282 0.00000 0.00000 0.00000 0.00159 11 4YY -0.00564 0.00000 0.00000 0.00000 -0.00044 12 4ZZ -0.00532 0.00000 0.00000 0.00000 0.00011 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 S 1S -0.00008 0.00011 0.00000 0.00000 0.00000 17 2S 0.00286 -0.00214 0.00000 0.00000 -0.00018 18 2PX -0.00360 -0.00370 0.00000 0.00000 -0.00017 19 2PY 0.00000 0.00000 -0.00207 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 -0.00163 0.00000 21 3S -0.02618 -0.00246 0.00000 0.00000 0.00351 22 3PX 0.09732 0.03719 0.00000 0.00000 0.00327 23 3PY 0.00000 0.00000 0.04650 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.04737 0.00000 25 4S -0.08373 -0.02508 0.00000 0.00000 0.00093 26 4PX 0.03618 0.00451 0.00000 0.00000 0.00075 27 4PY 0.00000 0.00000 0.05724 0.00000 0.00000 28 4PZ 0.00000 0.00000 0.00000 0.05304 0.00000 29 5XX 0.01333 0.00687 0.00000 0.00000 0.00052 30 5YY -0.00303 -0.00234 0.00000 0.00000 -0.00006 31 5ZZ -0.00289 -0.00223 0.00000 0.00000 -0.00005 32 5XY 0.00000 0.00000 0.00132 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00000 0.00271 0.00000 34 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 N 1S 0.00076 0.00013 0.00066 0.00000 0.00001 36 2S -0.01103 -0.00112 -0.00677 0.00000 -0.00031 37 2PX 0.00242 -0.00155 0.00198 0.00000 -0.00034 38 2PY 0.00766 0.00202 0.00136 0.00000 0.00041 39 2PZ 0.00000 0.00000 0.00000 0.00977 0.00000 40 3S -0.04120 0.00276 -0.03645 0.00000 -0.00116 41 3PX 0.00447 -0.00255 0.00028 0.00000 -0.00103 42 3PY 0.00364 0.00354 -0.00050 0.00000 0.00057 43 3PZ 0.00000 0.00000 0.00000 0.01266 0.00000 44 4XX 0.00114 -0.00061 0.00074 0.00000 0.00005 45 4YY -0.00069 0.00046 -0.00019 0.00000 -0.00019 46 4ZZ 0.00017 0.00013 0.00027 0.00000 0.00000 47 4XY 0.00063 0.00012 0.00004 0.00000 0.00002 48 4XZ 0.00000 0.00000 0.00000 0.00027 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00056 0.00000 50 4 H 1S -0.00363 0.00005 -0.00271 0.00000 -0.00002 51 2S -0.00821 0.00038 0.00353 0.00000 -0.00026 52 5 N 1S 0.00076 0.00013 0.00066 0.00000 0.00001 53 2S -0.01103 -0.00112 -0.00677 0.00000 -0.00031 54 2PX 0.00242 -0.00155 0.00198 0.00000 -0.00034 55 2PY 0.00766 0.00202 0.00136 0.00000 0.00041 56 2PZ 0.00000 0.00000 0.00000 0.00977 0.00000 57 3S -0.04120 0.00276 -0.03645 0.00000 -0.00116 58 3PX 0.00447 -0.00255 0.00028 0.00000 -0.00103 59 3PY 0.00364 0.00354 -0.00050 0.00000 0.00057 60 3PZ 0.00000 0.00000 0.00000 0.01266 0.00000 61 4XX 0.00114 -0.00061 0.00074 0.00000 0.00005 62 4YY -0.00069 0.00046 -0.00019 0.00000 -0.00019 63 4ZZ 0.00017 0.00013 0.00027 0.00000 0.00000 64 4XY 0.00063 0.00012 0.00004 0.00000 0.00002 65 4XZ 0.00000 0.00000 0.00000 0.00027 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00056 0.00000 67 6 H 1S -0.00085 -0.00341 -0.00068 0.00000 0.00013 68 2S 0.00742 -0.00759 0.00385 0.00000 0.00079 69 7 H 1S -0.00363 0.00005 -0.00271 0.00000 -0.00002 70 2S -0.00821 0.00038 0.00353 0.00000 -0.00026 71 8 H 1S -0.00085 -0.00341 -0.00068 0.00000 0.00013 72 2S 0.00742 -0.00759 0.00385 0.00000 0.00079 11 12 13 14 15 11 4YY 0.00200 12 4ZZ -0.00001 0.00137 13 4XY 0.00000 0.00000 0.00440 14 4XZ 0.00000 0.00000 0.00000 0.00229 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00252 16 2 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 0.00000 0.00000 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 -0.00006 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 -0.00006 0.00000 21 3S -0.00072 -0.00020 0.00000 0.00000 0.00000 22 3PX -0.00198 -0.00046 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00407 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00372 0.00000 25 4S 0.00025 0.00028 0.00000 0.00000 0.00000 26 4PX -0.00123 0.00031 0.00000 0.00000 0.00000 27 4PY 0.00000 0.00000 0.00239 0.00000 0.00000 28 4PZ 0.00000 0.00000 0.00000 0.00211 0.00000 29 5XX -0.00018 -0.00009 0.00000 0.00000 0.00000 30 5YY 0.00003 0.00000 0.00000 0.00000 0.00000 31 5ZZ 0.00001 0.00001 0.00000 0.00000 0.00000 32 5XY 0.00000 0.00000 0.00006 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00000 0.00021 0.00000 34 5YZ 0.00000 0.00000 0.00000 0.00000 0.00001 35 3 N 1S -0.00011 0.00000 -0.00024 0.00000 0.00000 36 2S 0.00198 -0.00029 0.00328 0.00000 0.00000 37 2PX 0.00312 -0.00027 0.00028 0.00000 0.00000 38 2PY -0.00114 -0.00064 0.00476 0.00000 0.00000 39 2PZ 0.00000 0.00000 0.00000 0.00145 0.00375 40 3S 0.00375 -0.00124 0.00318 0.00000 0.00000 41 3PX 0.00218 -0.00058 -0.00019 0.00000 0.00000 42 3PY -0.00083 -0.00167 0.00073 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.00180 0.00428 44 4XX -0.00021 0.00001 0.00000 0.00000 0.00000 45 4YY 0.00020 -0.00005 -0.00014 0.00000 0.00000 46 4ZZ -0.00004 0.00003 -0.00007 0.00000 0.00000 47 4XY -0.00017 -0.00004 0.00003 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00001 49 4YZ 0.00000 0.00000 0.00000 0.00002 -0.00001 50 4 H 1S 0.00026 0.00000 -0.00002 0.00000 0.00000 51 2S 0.00064 0.00006 -0.00011 0.00000 0.00000 52 5 N 1S -0.00011 0.00000 -0.00024 0.00000 0.00000 53 2S 0.00198 -0.00029 0.00328 0.00000 0.00000 54 2PX 0.00312 -0.00027 0.00028 0.00000 0.00000 55 2PY -0.00114 -0.00064 0.00476 0.00000 0.00000 56 2PZ 0.00000 0.00000 0.00000 0.00145 0.00375 57 3S 0.00375 -0.00124 0.00318 0.00000 0.00000 58 3PX 0.00218 -0.00058 -0.00019 0.00000 0.00000 59 3PY -0.00083 -0.00167 0.00073 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00180 0.00428 61 4XX -0.00021 0.00001 0.00000 0.00000 0.00000 62 4YY 0.00020 -0.00005 -0.00014 0.00000 0.00000 63 4ZZ -0.00004 0.00003 -0.00007 0.00000 0.00000 64 4XY -0.00017 -0.00004 0.00003 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00001 66 4YZ 0.00000 0.00000 0.00000 0.00002 -0.00001 67 6 H 1S -0.00005 0.00000 0.00003 0.00000 0.00000 68 2S -0.00065 0.00015 -0.00024 0.00000 0.00000 69 7 H 1S 0.00026 0.00000 -0.00002 0.00000 0.00000 70 2S 0.00064 0.00006 -0.00011 0.00000 0.00000 71 8 H 1S -0.00005 0.00000 0.00003 0.00000 0.00000 72 2S -0.00065 0.00015 -0.00024 0.00000 0.00000 16 17 18 19 20 16 2 S 1S 2.15354 17 2S -0.15764 2.35607 18 2PX 0.00000 0.00000 2.04232 19 2PY 0.00000 0.00000 0.00000 2.09612 20 2PZ 0.00000 0.00000 0.00000 0.00000 2.07901 21 3S 0.00026 -0.12371 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 -0.04097 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.08723 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.07353 25 4S 0.00223 -0.07223 0.00000 0.00000 0.00000 26 4PX 0.00000 0.00000 -0.00363 0.00000 0.00000 27 4PY 0.00000 0.00000 0.00000 -0.01588 0.00000 28 4PZ 0.00000 0.00000 0.00000 0.00000 -0.01343 29 5XX 0.00006 -0.00484 0.00000 0.00000 0.00000 30 5YY 0.00006 -0.00444 0.00000 0.00000 0.00000 31 5ZZ 0.00006 -0.00456 0.00000 0.00000 0.00000 32 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S 0.00000 0.00000 0.00000 0.00000 0.00000 37 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S 0.00000 -0.00002 0.00006 0.00012 0.00000 41 3PX 0.00000 0.00013 0.00009 0.00011 0.00000 42 3PY 0.00000 -0.00006 0.00004 0.00001 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 44 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 -0.00003 0.00002 -0.00005 0.00000 52 5 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 3S 0.00000 -0.00002 0.00006 0.00012 0.00000 58 3PX 0.00000 0.00013 0.00009 0.00011 0.00000 59 3PY 0.00000 -0.00006 0.00004 0.00001 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 61 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 69 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 -0.00003 0.00002 -0.00005 0.00000 71 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 21 22 23 24 25 21 3S 1.11998 22 3PX 0.00000 0.49390 23 3PY 0.00000 0.00000 0.88293 24 3PZ 0.00000 0.00000 0.00000 0.76435 25 4S 0.44667 0.00000 0.00000 0.00000 0.34345 26 4PX 0.00000 0.06824 0.00000 0.00000 0.00000 27 4PY 0.00000 0.00000 0.34939 0.00000 0.00000 28 4PZ 0.00000 0.00000 0.00000 0.28912 0.00000 29 5XX -0.00610 0.00000 0.00000 0.00000 -0.01741 30 5YY -0.01447 0.00000 0.00000 0.00000 0.00233 31 5ZZ -0.01259 0.00000 0.00000 0.00000 0.00272 32 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 N 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 36 2S -0.00005 -0.00030 -0.00021 0.00000 0.00026 37 2PX -0.00018 -0.00057 -0.00032 0.00000 -0.00022 38 2PY -0.00001 -0.00025 -0.00003 0.00000 0.00002 39 2PZ 0.00000 0.00000 0.00000 -0.00018 0.00000 40 3S -0.00022 -0.00584 -0.00841 0.00000 0.00492 41 3PX -0.00201 -0.00212 -0.00398 0.00000 -0.00135 42 3PY 0.00070 -0.00349 -0.00020 0.00000 0.00187 43 3PZ 0.00000 0.00000 0.00000 -0.00511 0.00000 44 4XX 0.00002 0.00026 0.00014 0.00000 -0.00024 45 4YY 0.00000 -0.00007 0.00000 0.00000 0.00009 46 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 47 4XY 0.00000 0.00012 0.00002 0.00000 -0.00008 48 4XZ 0.00000 0.00000 0.00000 0.00003 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 50 4 H 1S -0.00002 -0.00010 -0.00005 0.00000 0.00034 51 2S 0.00052 -0.00176 0.00314 0.00000 0.00303 52 5 N 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 53 2S -0.00005 -0.00030 -0.00021 0.00000 0.00026 54 2PX -0.00018 -0.00057 -0.00032 0.00000 -0.00022 55 2PY -0.00001 -0.00025 -0.00003 0.00000 0.00002 56 2PZ 0.00000 0.00000 0.00000 -0.00018 0.00000 57 3S -0.00022 -0.00584 -0.00841 0.00000 0.00492 58 3PX -0.00201 -0.00212 -0.00398 0.00000 -0.00135 59 3PY 0.00070 -0.00349 -0.00020 0.00000 0.00187 60 3PZ 0.00000 0.00000 0.00000 -0.00511 0.00000 61 4XX 0.00002 0.00026 0.00014 0.00000 -0.00024 62 4YY 0.00000 -0.00007 0.00000 0.00000 0.00009 63 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 64 4XY 0.00000 0.00012 0.00002 0.00000 -0.00008 65 4XZ 0.00000 0.00000 0.00000 0.00003 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 67 6 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00004 68 2S 0.00001 0.00083 0.00038 0.00000 -0.00113 69 7 H 1S -0.00002 -0.00010 -0.00005 0.00000 0.00034 70 2S 0.00052 -0.00176 0.00314 0.00000 0.00303 71 8 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00004 72 2S 0.00001 0.00083 0.00038 0.00000 -0.00113 26 27 28 29 30 26 4PX 0.02813 27 4PY 0.00000 0.34685 28 4PZ 0.00000 0.00000 0.27523 29 5XX 0.00000 0.00000 0.00000 0.01010 30 5YY 0.00000 0.00000 0.00000 -0.00105 0.00275 31 5ZZ 0.00000 0.00000 0.00000 -0.00100 0.00087 32 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 N 1S 0.00010 0.00017 0.00000 0.00000 0.00000 36 2S -0.00147 -0.00236 0.00000 -0.00001 0.00000 37 2PX -0.00184 -0.00226 0.00000 -0.00001 0.00000 38 2PY -0.00097 0.00002 0.00000 0.00000 0.00000 39 2PZ 0.00000 0.00000 -0.00261 0.00000 0.00000 40 3S -0.00681 -0.02558 0.00000 -0.00045 0.00012 41 3PX -0.00261 -0.00796 0.00000 -0.00004 0.00008 42 3PY -0.00318 0.00084 0.00000 -0.00024 0.00002 43 3PZ 0.00000 0.00000 -0.01649 0.00000 0.00000 44 4XX 0.00048 0.00070 0.00000 0.00001 0.00000 45 4YY -0.00028 -0.00002 0.00000 0.00000 0.00000 46 4ZZ 0.00005 0.00007 0.00000 0.00000 0.00000 47 4XY 0.00006 0.00000 0.00000 0.00001 0.00000 48 4XZ 0.00000 0.00000 0.00014 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00003 0.00000 0.00000 50 4 H 1S -0.00040 -0.00061 0.00000 0.00000 0.00000 51 2S -0.00171 0.00893 0.00000 -0.00016 0.00008 52 5 N 1S 0.00010 0.00017 0.00000 0.00000 0.00000 53 2S -0.00147 -0.00236 0.00000 -0.00001 0.00000 54 2PX -0.00184 -0.00226 0.00000 -0.00001 0.00000 55 2PY -0.00097 0.00002 0.00000 0.00000 0.00000 56 2PZ 0.00000 0.00000 -0.00261 0.00000 0.00000 57 3S -0.00681 -0.02558 0.00000 -0.00045 0.00012 58 3PX -0.00261 -0.00796 0.00000 -0.00004 0.00008 59 3PY -0.00318 0.00084 0.00000 -0.00024 0.00002 60 3PZ 0.00000 0.00000 -0.01649 0.00000 0.00000 61 4XX 0.00048 0.00070 0.00000 0.00001 0.00000 62 4YY -0.00028 -0.00002 0.00000 0.00000 0.00000 63 4ZZ 0.00005 0.00007 0.00000 0.00000 0.00000 64 4XY 0.00006 0.00000 0.00000 0.00001 0.00000 65 4XZ 0.00000 0.00000 0.00014 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00003 0.00000 0.00000 67 6 H 1S 0.00034 0.00024 0.00000 0.00000 0.00000 68 2S 0.00228 0.00248 0.00000 0.00005 -0.00001 69 7 H 1S -0.00040 -0.00061 0.00000 0.00000 0.00000 70 2S -0.00171 0.00893 0.00000 -0.00016 0.00008 71 8 H 1S 0.00034 0.00024 0.00000 0.00000 0.00000 72 2S 0.00228 0.00248 0.00000 0.00005 -0.00001 31 32 33 34 35 31 5ZZ 0.00252 32 5XY 0.00000 0.00159 33 5XZ 0.00000 0.00000 0.00324 34 5YZ 0.00000 0.00000 0.00000 0.00006 35 3 N 1S 0.00000 0.00000 0.00000 0.00000 2.05672 36 2S 0.00000 0.00000 0.00000 0.00000 -0.02481 37 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 38 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S 0.00006 -0.00011 0.00000 0.00000 -0.03314 41 3PX 0.00001 0.00011 0.00000 0.00000 0.00000 42 3PY 0.00005 0.00003 0.00000 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00001 0.00004 0.00000 44 4XX 0.00000 0.00000 0.00000 0.00000 -0.00106 45 4YY 0.00000 0.00000 0.00000 0.00000 -0.00101 46 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00044 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00198 51 2S 0.00003 0.00002 0.00000 0.00000 -0.00018 52 5 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 55 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 56 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 3S 0.00006 -0.00011 0.00000 0.00000 0.00006 58 3PX 0.00001 0.00011 0.00000 0.00000 0.00000 59 3PY 0.00005 0.00003 0.00000 0.00000 0.00008 60 3PZ 0.00000 0.00000 0.00001 0.00004 0.00000 61 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S -0.00001 0.00000 0.00000 0.00000 0.00000 69 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00003 0.00002 0.00000 0.00000 -0.00001 71 8 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00187 72 2S -0.00001 0.00000 0.00000 0.00000 0.00016 36 37 38 39 40 36 2S 0.38189 37 2PX 0.00000 0.48373 38 2PY 0.00000 0.00000 0.48294 39 2PZ 0.00000 0.00000 0.00000 0.68360 40 3S 0.32919 0.00000 0.00000 0.00000 0.54672 41 3PX 0.00000 0.12188 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 0.13276 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.28823 0.00000 44 4XX 0.00543 0.00000 0.00000 0.00000 0.00330 45 4YY 0.00410 0.00000 0.00000 0.00000 0.00512 46 4ZZ -0.01103 0.00000 0.00000 0.00000 -0.01236 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 H 1S 0.03170 0.02342 0.07014 0.00000 0.05142 51 2S 0.00121 0.00573 0.01917 0.00000 -0.01022 52 5 N 1S 0.00000 0.00000 0.00000 0.00000 0.00006 53 2S -0.00002 0.00000 -0.00009 0.00000 -0.00135 54 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 55 2PY -0.00009 0.00000 -0.00032 0.00000 -0.00321 56 2PZ 0.00000 0.00000 0.00000 -0.00005 0.00000 57 3S -0.00135 0.00000 -0.00321 0.00000 -0.01555 58 3PX 0.00000 -0.00026 0.00000 0.00000 0.00000 59 3PY -0.00157 0.00000 -0.00416 0.00000 -0.00931 60 3PZ 0.00000 0.00000 0.00000 -0.00252 0.00000 61 4XX 0.00000 0.00000 -0.00001 0.00000 -0.00002 62 4YY 0.00003 0.00000 0.00014 0.00000 0.00049 63 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00003 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 67 6 H 1S 0.00000 0.00000 -0.00001 0.00000 -0.00025 68 2S 0.00001 0.00016 -0.00039 0.00000 0.00184 69 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00008 70 2S 0.00014 0.00001 0.00033 0.00000 0.00192 71 8 H 1S 0.02937 0.09354 0.00001 0.00000 0.04154 72 2S -0.00329 0.03174 0.00002 0.00000 -0.03143 41 42 43 44 45 41 3PX 0.11535 42 3PY 0.00000 0.13777 43 3PZ 0.00000 0.00000 0.45653 44 4XX 0.00000 0.00000 0.00000 0.00178 45 4YY 0.00000 0.00000 0.00000 -0.00015 0.00110 46 4ZZ 0.00000 0.00000 0.00000 -0.00011 -0.00006 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 H 1S 0.01917 0.06262 0.00000 -0.00041 0.00444 51 2S 0.00712 0.02828 0.00000 -0.00075 0.00205 52 5 N 1S 0.00000 0.00008 0.00000 0.00000 0.00000 53 2S 0.00000 -0.00157 0.00000 0.00000 0.00003 54 2PX -0.00026 0.00000 0.00000 0.00000 0.00000 55 2PY 0.00000 -0.00416 0.00000 -0.00001 0.00014 56 2PZ 0.00000 0.00000 -0.00252 0.00000 0.00000 57 3S 0.00000 -0.00931 0.00000 -0.00002 0.00049 58 3PX -0.00118 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 -0.00807 0.00000 -0.00024 0.00112 60 3PZ 0.00000 0.00000 -0.01388 0.00000 0.00000 61 4XX 0.00000 -0.00024 0.00000 0.00000 0.00000 62 4YY 0.00000 0.00112 0.00000 0.00000 0.00000 63 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00020 0.00000 0.00000 67 6 H 1S -0.00012 -0.00055 0.00000 0.00000 0.00000 68 2S -0.00002 -0.00151 0.00000 0.00006 -0.00013 69 7 H 1S 0.00000 0.00020 0.00000 0.00000 0.00000 70 2S 0.00009 0.00237 0.00000 0.00000 -0.00002 71 8 H 1S 0.07722 -0.00009 0.00000 0.00843 -0.00095 72 2S 0.04302 0.00004 0.00000 0.00438 -0.00208 46 47 48 49 50 46 4ZZ 0.00090 47 4XY 0.00000 0.00074 48 4XZ 0.00000 0.00000 0.00012 49 4YZ 0.00000 0.00000 0.00000 0.00025 50 4 H 1S -0.00072 0.00284 0.00000 0.00000 0.19827 51 2S -0.00001 0.00024 0.00000 0.00000 0.05068 52 5 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 57 3S 0.00003 0.00000 0.00000 0.00000 0.00008 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY -0.00002 0.00000 0.00000 0.00000 0.00020 60 3PZ 0.00000 0.00000 0.00000 0.00020 0.00000 61 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 69 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 71 8 H 1S -0.00082 0.00002 0.00000 0.00000 -0.00101 72 2S -0.00006 0.00001 0.00000 0.00000 -0.00753 51 52 53 54 55 51 2S 0.04274 52 5 N 1S -0.00001 2.05672 53 2S 0.00014 -0.02481 0.38189 54 2PX 0.00001 0.00000 0.00000 0.48373 55 2PY 0.00033 0.00000 0.00000 0.00000 0.48294 56 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 3S 0.00192 -0.03314 0.32919 0.00000 0.00000 58 3PX 0.00009 0.00000 0.00000 0.12188 0.00000 59 3PY 0.00237 0.00000 0.00000 0.00000 0.13276 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 4XX 0.00000 -0.00106 0.00543 0.00000 0.00000 62 4YY -0.00002 -0.00101 0.00410 0.00000 0.00000 63 4ZZ 0.00000 -0.00044 -0.01103 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 6 H 1S 0.00000 -0.00187 0.02937 0.09354 0.00001 68 2S -0.00035 0.00016 -0.00329 0.03174 0.00002 69 7 H 1S -0.00001 -0.00198 0.03170 0.02342 0.07014 70 2S -0.00016 -0.00018 0.00121 0.00573 0.01917 71 8 H 1S -0.00531 0.00000 0.00000 0.00000 -0.00001 72 2S -0.00722 0.00000 0.00001 0.00016 -0.00039 56 57 58 59 60 56 2PZ 0.68360 57 3S 0.00000 0.54672 58 3PX 0.00000 0.00000 0.11535 59 3PY 0.00000 0.00000 0.00000 0.13777 60 3PZ 0.28823 0.00000 0.00000 0.00000 0.45653 61 4XX 0.00000 0.00330 0.00000 0.00000 0.00000 62 4YY 0.00000 0.00512 0.00000 0.00000 0.00000 63 4ZZ 0.00000 -0.01236 0.00000 0.00000 0.00000 64 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 6 H 1S 0.00000 0.04154 0.07722 -0.00009 0.00000 68 2S 0.00000 -0.03143 0.04302 0.00004 0.00000 69 7 H 1S 0.00000 0.05142 0.01917 0.06262 0.00000 70 2S 0.00000 -0.01022 0.00712 0.02828 0.00000 71 8 H 1S 0.00000 -0.00025 -0.00012 -0.00055 0.00000 72 2S 0.00000 0.00184 -0.00002 -0.00151 0.00000 61 62 63 64 65 61 4XX 0.00178 62 4YY -0.00015 0.00110 63 4ZZ -0.00011 -0.00006 0.00090 64 4XY 0.00000 0.00000 0.00000 0.00074 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00012 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 6 H 1S 0.00843 -0.00095 -0.00082 0.00002 0.00000 68 2S 0.00438 -0.00208 -0.00006 0.00001 0.00000 69 7 H 1S -0.00041 0.00444 -0.00072 0.00284 0.00000 70 2S -0.00075 0.00205 -0.00001 0.00024 0.00000 71 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00006 -0.00013 0.00000 -0.00001 0.00000 66 67 68 69 70 66 4YZ 0.00025 67 6 H 1S 0.00000 0.20452 68 2S 0.00000 0.06635 0.07121 69 7 H 1S 0.00000 -0.00101 -0.00753 0.19827 70 2S 0.00000 -0.00531 -0.00722 0.05068 0.04274 71 8 H 1S 0.00000 0.00000 0.00046 0.00000 0.00000 72 2S 0.00000 0.00046 0.00159 0.00000 -0.00035 71 72 71 8 H 1S 0.20452 72 2S 0.06635 0.07121 Gross orbital populations: 1 1 1 C 1S 1.99179 2 2S 0.73602 3 2PX 0.76472 4 2PY 0.68591 5 2PZ 0.51087 6 3S 0.36330 7 3PX 0.08102 8 3PY 0.11295 9 3PZ 0.32754 10 4XX 0.00853 11 4YY 0.00597 12 4ZZ -0.02808 13 4XY 0.03339 14 4XZ 0.01479 15 4YZ 0.01860 16 2 S 1S 1.99863 17 2S 1.98831 18 2PX 1.98654 19 2PY 1.99122 20 2PZ 1.99025 21 3S 1.39864 22 3PX 0.78255 23 3PY 1.18075 24 3PZ 1.03869 25 4S 0.57204 26 4PX 0.12376 27 4PY 0.69211 28 4PZ 0.58832 29 5XX 0.02083 30 5YY -0.02074 31 5ZZ -0.01878 32 5XY 0.00463 33 5XZ 0.00871 34 5YZ 0.00016 35 3 N 1S 1.99147 36 2S 0.76442 37 2PX 0.79408 38 2PY 0.79849 39 2PZ 0.99540 40 3S 0.81098 41 3PX 0.38849 42 3PY 0.40221 43 3PZ 0.75229 44 4XX 0.02262 45 4YY 0.01603 46 4ZZ -0.02522 47 4XY 0.00715 48 4XZ 0.00102 49 4YZ 0.00234 50 4 H 1S 0.49485 51 2S 0.13681 52 5 N 1S 1.99147 53 2S 0.76442 54 2PX 0.79408 55 2PY 0.79849 56 2PZ 0.99540 57 3S 0.81098 58 3PX 0.38849 59 3PY 0.40221 60 3PZ 0.75229 61 4XX 0.02262 62 4YY 0.01603 63 4ZZ -0.02522 64 4XY 0.00715 65 4XZ 0.00102 66 4YZ 0.00234 67 6 H 1S 0.50468 68 2S 0.16491 69 7 H 1S 0.49485 70 2S 0.13681 71 8 H 1S 0.50468 72 2S 0.16491 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.561211 0.473541 0.330332 -0.020718 0.330332 -0.013338 2 S 0.473541 16.016760 -0.098498 0.011222 -0.098498 0.005438 3 N 0.330332 -0.098498 6.961824 0.315288 -0.080269 -0.000939 4 H -0.020718 0.011222 0.315288 0.342358 0.005114 -0.000360 5 N 0.330332 -0.098498 -0.080269 0.005114 6.961824 0.288918 6 H -0.013338 0.005438 -0.000939 -0.000360 0.288918 0.408436 7 H -0.020718 0.011222 0.005114 -0.000168 0.315288 -0.021070 8 H -0.013338 0.005438 0.288918 -0.021070 -0.000939 0.002512 7 8 1 C -0.020718 -0.013338 2 S 0.011222 0.005438 3 N 0.005114 0.288918 4 H -0.000168 -0.021070 5 N 0.315288 -0.000939 6 H -0.021070 0.002512 7 H 0.342358 -0.000360 8 H -0.000360 0.408436 Mulliken atomic charges: 1 1 C 0.372695 2 S -0.326625 3 N -0.721771 4 H 0.368333 5 N -0.721771 6 H 0.330403 7 H 0.368333 8 H 0.330403 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.372695 2 S -0.326625 3 N -0.023035 4 H 0.000000 5 N -0.023035 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.245536 2 S -0.648428 3 N -0.746320 4 H 0.246702 5 N -0.746320 6 H 0.201063 7 H 0.246702 8 H 0.201063 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.245536 2 S -0.648428 3 N -0.298554 4 H 0.000000 5 N -0.298554 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 364.4155 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.7542 Y= 0.0000 Z= 0.0001 Tot= 5.7542 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.0409 YY= -24.3416 ZZ= -34.4654 XY= 0.0000 XZ= 0.0000 YZ= 0.0138 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9084 YY= 4.6077 ZZ= -5.5161 XY= 0.0000 XZ= 0.0000 YZ= 0.0138 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 29.4447 YYY= 0.0000 ZZZ= 0.0002 XYY= 11.4954 XXY= 0.0000 XXZ= 0.0004 XZZ= 2.3165 YZZ= 0.0000 YYZ= -0.0007 XYZ= 0.0201 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -238.4690 YYYY= -109.7156 ZZZZ= -38.4520 XXXY= 0.0000 XXXZ= -0.0070 YYYX= 0.0000 YYYZ= 0.0372 ZZZX= -0.0119 ZZZY= 0.0020 XXYY= -67.3096 XXZZ= -58.6003 YYZZ= -35.6593 XXYZ= 0.0315 YYXZ= -0.0044 ZZXY= 0.0000 N-N= 1.568172601444D+02 E-N=-1.609703276173D+03 KE= 5.454360331667D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -88.80862 120.97887 2 (A)--O -14.37366 21.95513 3 (A)--O -14.37365 21.95494 4 (A)--O -10.30722 15.88723 5 (A)--O -7.87123 18.50022 6 (A)--O -5.83706 17.49343 7 (A)--O -5.83025 17.52267 8 (A)--O -5.82745 17.52010 9 (A)--O -0.98277 1.86251 10 (A)--O -0.89467 1.98777 11 (A)--O -0.72237 1.98544 12 (A)--O -0.61934 1.71180 13 (A)--O -0.56423 1.48076 14 (A)--O -0.54673 1.67716 15 (A)--O -0.48990 1.63154 16 (A)--O -0.40900 1.30795 17 (A)--O -0.35923 2.02976 18 (A)--O -0.28297 1.73104 19 (A)--O -0.20864 1.74092 20 (A)--O -0.20039 1.75877 21 (A)--V 0.00945 1.80533 22 (A)--V 0.04335 1.11714 23 (A)--V 0.08301 1.26787 24 (A)--V 0.09520 1.31155 25 (A)--V 0.14118 1.14392 26 (A)--V 0.15050 1.61928 27 (A)--V 0.28244 1.79223 28 (A)--V 0.28743 1.53521 29 (A)--V 0.33280 1.95708 30 (A)--V 0.41386 2.30340 31 (A)--V 0.43752 2.77387 32 (A)--V 0.45459 2.64935 33 (A)--V 0.53671 1.82538 34 (A)--V 0.57028 2.20600 35 (A)--V 0.57959 2.16694 36 (A)--V 0.62763 2.56806 37 (A)--V 0.69671 2.02315 38 (A)--V 0.70171 2.72519 39 (A)--V 0.70515 2.69820 40 (A)--V 0.80969 2.58391 41 (A)--V 0.85332 2.28409 42 (A)--V 0.85401 2.87195 43 (A)--V 0.85491 3.07940 44 (A)--V 0.89451 2.76527 45 (A)--V 0.90226 2.23203 46 (A)--V 0.91353 2.44078 47 (A)--V 0.92321 3.03669 48 (A)--V 1.01541 2.55710 49 (A)--V 1.09340 2.86039 50 (A)--V 1.20849 2.53541 51 (A)--V 1.25636 2.33607 52 (A)--V 1.33339 2.56404 53 (A)--V 1.36593 2.83338 54 (A)--V 1.48770 2.71631 55 (A)--V 1.53789 2.76160 56 (A)--V 1.64055 2.83188 57 (A)--V 1.70396 2.95703 58 (A)--V 1.87149 3.25830 59 (A)--V 1.99851 3.59472 60 (A)--V 2.00517 3.62233 61 (A)--V 2.25271 3.54519 62 (A)--V 2.28687 3.82786 63 (A)--V 2.30279 3.82295 64 (A)--V 2.39707 3.68723 65 (A)--V 2.43443 4.02188 66 (A)--V 2.54977 4.43093 67 (A)--V 2.75556 4.67896 68 (A)--V 2.89775 4.70575 69 (A)--V 3.75986 10.02578 70 (A)--V 3.77029 10.02370 71 (A)--V 3.99255 12.64633 72 (A)--V 4.25309 10.32826 Total kinetic energy from orbitals= 5.454360331667D+02 Exact polarizability: 61.459 0.000 40.961 0.004 0.003 19.024 Approx polarizability: 103.570 0.000 57.704 0.008 -0.004 26.953 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052754 0.000000033 -0.000020173 2 16 0.000043213 0.000000005 0.000005968 3 7 0.000012708 0.000029406 0.000025553 4 1 -0.000001498 -0.000014910 -0.000003786 5 7 0.000012733 -0.000029502 -0.000013888 6 1 -0.000006458 0.000016896 0.000011604 7 1 -0.000001518 0.000014958 0.000005607 8 1 -0.000006424 -0.000016886 -0.000010886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052754 RMS 0.000019791 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000053( 1) 0.000000( 9) -0.000020( 17) 2 S 0.000043( 2) 0.000000( 10) 0.000006( 18) 3 N 0.000013( 3) 0.000029( 11) 0.000026( 19) 4 H -0.000001( 4) -0.000015( 12) -0.000004( 20) 5 N 0.000013( 5) -0.000030( 13) -0.000014( 21) 6 H -0.000006( 6) 0.000017( 14) 0.000012( 22) 7 H -0.000002( 7) 0.000015( 15) 0.000006( 23) 8 H -0.000006( 8) -0.000017( 16) -0.000011( 24) ------------------------------------------------------------------------ Internal Forces: Max 0.000052754 RMS 0.000019791 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. 72 basis functions, 152 primitive gaussians, 72 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 156.8172601444 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 The nuclear repulsion energy is now 156.8172601444 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4175717. SCF Done: E(RB+HF-LYP) = -548.210423461 A.U. after 10 cycles Convg = 0.2044D-08 -V/T = 2.0051 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 72 NOA= 20 NOB= 20 NVA= 52 NVB= 52 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 3884898. 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. 2 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= 7.09D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 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 -- -88.80734 -14.37489 -14.37489 -10.30687 -7.86986 Alpha occ. eigenvalues -- -5.83568 -5.82893 -5.82603 -0.98384 -0.89602 Alpha occ. eigenvalues -- -0.72212 -0.62006 -0.56592 -0.54789 -0.49109 Alpha occ. eigenvalues -- -0.40976 -0.35756 -0.28450 -0.20731 -0.19845 Alpha virt. eigenvalues -- 0.00960 0.03882 0.08312 0.09120 0.13975 Alpha virt. eigenvalues -- 0.15142 0.28193 0.28769 0.33474 0.41666 Alpha virt. eigenvalues -- 0.44060 0.45668 0.53488 0.57021 0.57953 Alpha virt. eigenvalues -- 0.62563 0.69431 0.70000 0.70410 0.80955 Alpha virt. eigenvalues -- 0.85209 0.85300 0.85487 0.89408 0.90301 Alpha virt. eigenvalues -- 0.91398 0.92045 1.01629 1.09480 1.20653 Alpha virt. eigenvalues -- 1.25529 1.33268 1.36511 1.48711 1.53762 Alpha virt. eigenvalues -- 1.63914 1.70297 1.87064 1.99746 2.00462 Alpha virt. eigenvalues -- 2.25204 2.28571 2.30157 2.39653 2.43298 Alpha virt. eigenvalues -- 2.54895 2.75480 2.89691 3.75844 3.76873 Alpha virt. eigenvalues -- 3.99398 4.25334 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.574670 0.477033 0.323710 -0.019903 0.323710 -0.012979 2 S 0.477033 15.991661 -0.098811 0.011513 -0.098811 0.005495 3 N 0.323710 -0.098811 6.974670 0.314501 -0.081539 -0.000743 4 H -0.019903 0.011513 0.314501 0.341400 0.005180 -0.000381 5 N 0.323710 -0.098811 -0.081539 0.005180 6.974670 0.286110 6 H -0.012979 0.005495 -0.000743 -0.000381 0.286110 0.418226 7 H -0.019903 0.011513 0.005180 -0.000169 0.314501 -0.021333 8 H -0.012979 0.005495 0.286110 -0.021333 -0.000743 0.002494 7 8 1 C -0.019903 -0.012979 2 S 0.011513 0.005495 3 N 0.005180 0.286110 4 H -0.000169 -0.021333 5 N 0.314501 -0.000743 6 H -0.021333 0.002494 7 H 0.341400 -0.000381 8 H -0.000381 0.418226 Mulliken atomic charges: 1 1 C 0.366640 2 S -0.305089 3 N -0.723078 4 H 0.369192 5 N -0.723078 6 H 0.323111 7 H 0.369192 8 H 0.323111 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.366640 2 S -0.305089 3 N -0.030775 4 H 0.000000 5 N -0.030775 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.241528 2 S -0.630928 3 N -0.743123 4 H 0.246637 5 N -0.743123 6 H 0.191187 7 H 0.246637 8 H 0.191187 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.241528 2 S -0.630928 3 N -0.305300 4 H 0.000000 5 N -0.305300 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 364.4087 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.4579 Y= 0.0000 Z= 0.0001 Tot= 5.4579 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.0059 YY= -24.4038 ZZ= -34.4290 XY= 0.0000 XZ= 0.0001 YZ= 0.0138 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9403 YY= 4.5424 ZZ= -5.4828 XY= 0.0000 XZ= 0.0001 YZ= 0.0138 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.9254 YYY= 0.0000 ZZZ= 0.0002 XYY= 11.1029 XXY= 0.0000 XXZ= 0.0003 XZZ= 2.1057 YZZ= 0.0000 YYZ= -0.0007 XYZ= 0.0200 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -238.3861 YYYY= -109.9453 ZZZZ= -38.3204 XXXY= 0.0000 XXXZ= -0.0070 YYYX= 0.0000 YYYZ= 0.0371 ZZZX= -0.0118 ZZZY= 0.0020 XXYY= -67.6257 XXZZ= -58.4293 YYZZ= -35.6770 XXYZ= 0.0311 YYXZ= -0.0044 ZZXY= 0.0000 N-N= 1.568172601444D+02 E-N=-1.609700169318D+03 KE= 5.454410575281D+02 Exact polarizability: 61.908 0.000 40.936 0.004 0.003 19.012 Approx polarizability: 105.089 0.000 57.503 0.008 -0.004 26.964 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003698371 -0.000000033 -0.000020381 2 16 0.001895717 -0.000000005 0.000006150 3 7 0.001289735 -0.000988363 0.000028717 4 1 -0.000254222 0.000041249 -0.000004347 5 7 0.001289710 0.000988459 -0.000016971 6 1 -0.000134166 -0.000014087 0.000013526 7 1 -0.000254203 -0.000041297 0.000006155 8 1 -0.000134200 0.000014078 -0.000012848 ------------------------------------------------------------------- Cartesian Forces: Max 0.003698371 RMS 0.000973041 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. 72 basis functions, 152 primitive gaussians, 72 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 156.8172601444 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 The nuclear repulsion energy is now 156.8172601444 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4175717. SCF Done: E(RB+HF-LYP) = -548.218979194 A.U. after 10 cycles Convg = 0.2000D-08 -V/T = 2.0051 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 72 NOA= 20 NOB= 20 NVA= 52 NVB= 52 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 3884898. 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. 2 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= 6.60D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 40.36 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.80998 -14.37243 -14.37242 -10.30755 -7.87267 Alpha occ. eigenvalues -- -5.83850 -5.83164 -5.82895 -0.98170 -0.89333 Alpha occ. eigenvalues -- -0.72267 -0.61862 -0.56254 -0.54557 -0.48871 Alpha occ. eigenvalues -- -0.40826 -0.36092 -0.28143 -0.21001 -0.20238 Alpha virt. eigenvalues -- 0.00930 0.04772 0.08284 0.09904 0.14269 Alpha virt. eigenvalues -- 0.14973 0.28295 0.28717 0.33080 0.41102 Alpha virt. eigenvalues -- 0.43449 0.45251 0.53855 0.57034 0.57965 Alpha virt. eigenvalues -- 0.62964 0.69912 0.70341 0.70620 0.80967 Alpha virt. eigenvalues -- 0.85172 0.85596 0.85677 0.89495 0.90148 Alpha virt. eigenvalues -- 0.91315 0.92605 1.01450 1.09198 1.21046 Alpha virt. eigenvalues -- 1.25742 1.33409 1.36675 1.48829 1.53815 Alpha virt. eigenvalues -- 1.64196 1.70495 1.87233 1.99956 2.00571 Alpha virt. eigenvalues -- 2.25339 2.28803 2.30401 2.39762 2.43588 Alpha virt. eigenvalues -- 2.55059 2.75631 2.89858 3.76128 3.77185 Alpha virt. eigenvalues -- 3.99107 4.25284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.548225 0.469882 0.336799 -0.021525 0.336799 -0.013656 2 S 0.469882 16.041838 -0.098155 0.010926 -0.098155 0.005384 3 N 0.336799 -0.098155 6.949331 0.316055 -0.079038 -0.001115 4 H -0.021525 0.010926 0.316055 0.343332 0.005051 -0.000340 5 N 0.336799 -0.098155 -0.079038 0.005051 6.949331 0.291436 6 H -0.013656 0.005384 -0.001115 -0.000340 0.291436 0.398996 7 H -0.021525 0.010926 0.005051 -0.000168 0.316055 -0.020802 8 H -0.013656 0.005384 0.291436 -0.020802 -0.001115 0.002517 7 8 1 C -0.021525 -0.013656 2 S 0.010926 0.005384 3 N 0.005051 0.291436 4 H -0.000168 -0.020802 5 N 0.316055 -0.001115 6 H -0.020802 0.002517 7 H 0.343332 -0.000340 8 H -0.000340 0.398996 Mulliken atomic charges: 1 1 C 0.378655 2 S -0.348029 3 N -0.720364 4 H 0.367471 5 N -0.720364 6 H 0.337580 7 H 0.367471 8 H 0.337580 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.378655 2 S -0.348029 3 N -0.015313 4 H 0.000000 5 N -0.015313 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.249194 2 S -0.665795 3 N -0.749137 4 H 0.246774 5 N -0.749137 6 H 0.210663 7 H 0.246774 8 H 0.210663 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.249194 2 S -0.665795 3 N -0.291700 4 H 0.000000 5 N -0.291699 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 364.4263 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.0484 Y= 0.0000 Z= 0.0001 Tot= 6.0484 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.0802 YY= -24.2802 ZZ= -34.5019 XY= 0.0000 XZ= 0.0000 YZ= 0.0139 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8739 YY= 4.6739 ZZ= -5.5478 XY= 0.0000 XZ= 0.0000 YZ= 0.0139 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 30.9530 YYY= 0.0000 ZZZ= 0.0003 XYY= 11.8844 XXY= 0.0000 XXZ= 0.0005 XZZ= 2.5262 YZZ= 0.0000 YYZ= -0.0007 XYZ= 0.0202 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -238.6033 YYYY= -109.4917 ZZZZ= -38.5842 XXXY= 0.0000 XXXZ= -0.0070 YYYX= 0.0000 YYYZ= 0.0372 ZZZX= -0.0119 ZZZY= 0.0021 XXYY= -67.0033 XXZZ= -58.7741 YYZZ= -35.6423 XXYZ= 0.0319 YYXZ= -0.0044 ZZXY= 0.0000 N-N= 1.568172601444D+02 E-N=-1.609705565246D+03 KE= 5.454309167148D+02 Exact polarizability: 61.032 0.000 40.998 0.004 0.003 19.036 Approx polarizability: 102.098 0.000 57.921 0.008 -0.005 26.943 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003804516 -0.000000033 -0.000019962 2 16 -0.002027961 -0.000000005 0.000005788 3 7 -0.001337180 0.000919811 0.000022499 4 1 0.000258503 -0.000015323 -0.000003242 5 7 -0.001337206 -0.000919715 -0.000010918 6 1 0.000190420 -0.000015411 0.000009769 7 1 0.000258523 0.000015275 0.000005075 8 1 0.000190386 0.000015400 -0.000009009 ------------------------------------------------------------------- Cartesian Forces: Max 0.003804516 RMS 0.001001321 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. 72 basis functions, 152 primitive gaussians, 72 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 156.8172601444 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 The nuclear repulsion energy is now 156.8172601454 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4175717. SCF Done: E(RB+HF-LYP) = -548.214664721 A.U. after 10 cycles Convg = 0.1720D-08 -V/T = 2.0051 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 72 NOA= 20 NOB= 20 NVA= 52 NVB= 52 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 3884898. 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. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 3.98D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 40.49 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.80863 -14.37544 -14.37190 -10.30722 -7.87124 Alpha occ. eigenvalues -- -5.83707 -5.83026 -5.82746 -0.98281 -0.89466 Alpha occ. eigenvalues -- -0.72238 -0.61938 -0.56436 -0.54664 -0.48985 Alpha occ. eigenvalues -- -0.40903 -0.35924 -0.28297 -0.20863 -0.20040 Alpha virt. eigenvalues -- 0.00945 0.04309 0.08271 0.09546 0.14050 Alpha virt. eigenvalues -- 0.15141 0.28241 0.28745 0.33278 0.41386 Alpha virt. eigenvalues -- 0.43751 0.45463 0.53670 0.57027 0.57958 Alpha virt. eigenvalues -- 0.62752 0.69682 0.70074 0.70611 0.80967 Alpha virt. eigenvalues -- 0.85190 0.85331 0.85691 0.89443 0.90226 Alpha virt. eigenvalues -- 0.91333 0.92360 1.01541 1.09340 1.20847 Alpha virt. eigenvalues -- 1.25637 1.33338 1.36592 1.48768 1.53790 Alpha virt. eigenvalues -- 1.64053 1.70398 1.87148 1.99850 2.00516 Alpha virt. eigenvalues -- 2.25270 2.28681 2.30285 2.39707 2.43442 Alpha virt. eigenvalues -- 2.54976 2.75556 2.89774 3.75945 3.77069 Alpha virt. eigenvalues -- 3.99254 4.25309 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.561408 0.473470 0.334478 -0.020721 0.326063 -0.012601 2 S 0.473470 16.016779 -0.097281 0.010313 -0.099740 0.005597 3 N 0.334478 -0.097281 6.952023 0.316221 -0.080266 -0.000787 4 H -0.020721 0.010313 0.316221 0.335923 0.004998 -0.000351 5 N 0.326063 -0.099740 -0.080266 0.004998 6.971906 0.287221 6 H -0.012601 0.005597 -0.000787 -0.000351 0.287221 0.411367 7 H -0.020705 0.012190 0.005234 -0.000168 0.314175 -0.021386 8 H -0.014064 0.005284 0.290541 -0.020739 -0.001088 0.002512 7 8 1 C -0.020705 -0.014064 2 S 0.012190 0.005284 3 N 0.005234 0.290541 4 H -0.000168 -0.020739 5 N 0.314175 -0.001088 6 H -0.021386 0.002512 7 H 0.348986 -0.000368 8 H -0.000368 0.405551 Mulliken atomic charges: 1 1 C 0.372673 2 S -0.326611 3 N -0.720163 4 H 0.374525 5 N -0.723267 6 H 0.328427 7 H 0.362043 8 H 0.332373 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.372673 2 S -0.326611 3 N -0.013266 4 H 0.000000 5 N -0.032797 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.245474 2 S -0.648498 3 N -0.747132 4 H 0.251875 5 N -0.745300 6 H 0.196851 7 H 0.241500 8 H 0.205230 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.245474 2 S -0.648498 3 N -0.290028 4 H 0.000000 5 N -0.306948 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 364.4165 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.7543 Y= -0.1968 Z= 0.0001 Tot= 5.7577 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.0408 YY= -24.3429 ZZ= -34.4656 XY= -0.0726 XZ= 0.0000 YZ= 0.0138 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9090 YY= 4.6068 ZZ= -5.5158 XY= -0.0726 XZ= 0.0000 YZ= 0.0138 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 29.4441 YYY= -0.7911 ZZZ= 0.0002 XYY= 11.4954 XXY= -0.3387 XXZ= 0.0003 XZZ= 2.3168 YZZ= -0.1006 YYZ= -0.0008 XYZ= 0.0201 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -238.4709 YYYY= -109.7288 ZZZZ= -38.4525 XXXY= -0.2396 XXXZ= -0.0072 YYYX= -0.4005 YYYZ= 0.0372 ZZZX= -0.0119 ZZZY= 0.0020 XXYY= -67.3106 XXZZ= -58.6007 YYZZ= -35.6601 XXYZ= 0.0315 YYXZ= -0.0044 ZZXY= -0.0293 N-N= 1.568172601454D+02 E-N=-1.609703029445D+03 KE= 5.454360224304D+02 Exact polarizability: 61.469 -0.031 40.971 0.004 0.003 19.024 Approx polarizability: 103.583 -0.148 57.719 0.009 -0.004 26.953 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052168 -0.002860287 -0.000019467 2 16 -0.000046855 0.000944953 0.000006177 3 7 -0.000858444 0.001728415 0.000022924 4 1 0.000004705 -0.000501516 -0.000002614 5 7 0.000840108 0.001784642 -0.000016311 6 1 0.000036631 -0.000308506 0.000012503 7 1 -0.000013490 -0.000507547 0.000006694 8 1 -0.000014822 -0.000280153 -0.000009904 ------------------------------------------------------------------- Cartesian Forces: Max 0.002860287 RMS 0.000850986 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. 72 basis functions, 152 primitive gaussians, 72 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 156.8172601444 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 The nuclear repulsion energy is now 156.8172601435 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4175717. SCF Done: E(RB+HF-LYP) = -548.214664723 A.U. after 10 cycles Convg = 0.1720D-08 -V/T = 2.0051 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 72 NOA= 20 NOB= 20 NVA= 52 NVB= 52 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 3884898. 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. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.45D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 40.49 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.80863 -14.37544 -14.37190 -10.30722 -7.87124 Alpha occ. eigenvalues -- -5.83707 -5.83026 -5.82746 -0.98281 -0.89466 Alpha occ. eigenvalues -- -0.72238 -0.61938 -0.56436 -0.54664 -0.48985 Alpha occ. eigenvalues -- -0.40903 -0.35924 -0.28297 -0.20863 -0.20040 Alpha virt. eigenvalues -- 0.00945 0.04309 0.08271 0.09546 0.14050 Alpha virt. eigenvalues -- 0.15141 0.28241 0.28745 0.33278 0.41386 Alpha virt. eigenvalues -- 0.43751 0.45463 0.53670 0.57027 0.57958 Alpha virt. eigenvalues -- 0.62752 0.69682 0.70074 0.70611 0.80967 Alpha virt. eigenvalues -- 0.85190 0.85331 0.85691 0.89443 0.90226 Alpha virt. eigenvalues -- 0.91333 0.92360 1.01541 1.09340 1.20847 Alpha virt. eigenvalues -- 1.25637 1.33338 1.36592 1.48768 1.53790 Alpha virt. eigenvalues -- 1.64053 1.70398 1.87148 1.99850 2.00516 Alpha virt. eigenvalues -- 2.25270 2.28681 2.30285 2.39707 2.43442 Alpha virt. eigenvalues -- 2.54976 2.75556 2.89774 3.75945 3.77069 Alpha virt. eigenvalues -- 3.99254 4.25309 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.561408 0.473470 0.326063 -0.020705 0.334478 -0.014064 2 S 0.473470 16.016779 -0.099740 0.012190 -0.097281 0.005284 3 N 0.326063 -0.099740 6.971906 0.314175 -0.080266 -0.001088 4 H -0.020705 0.012190 0.314175 0.348986 0.005234 -0.000368 5 N 0.334478 -0.097281 -0.080266 0.005234 6.952023 0.290541 6 H -0.014064 0.005284 -0.001088 -0.000368 0.290541 0.405551 7 H -0.020721 0.010312 0.004998 -0.000168 0.316221 -0.020739 8 H -0.012601 0.005597 0.287221 -0.021386 -0.000787 0.002512 7 8 1 C -0.020721 -0.012601 2 S 0.010312 0.005597 3 N 0.004998 0.287221 4 H -0.000168 -0.021386 5 N 0.316221 -0.000787 6 H -0.020739 0.002512 7 H 0.335923 -0.000351 8 H -0.000351 0.411367 Mulliken atomic charges: 1 1 C 0.372673 2 S -0.326611 3 N -0.723267 4 H 0.362043 5 N -0.720163 6 H 0.332373 7 H 0.374525 8 H 0.328427 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.372673 2 S -0.326611 3 N -0.032797 4 H 0.000000 5 N -0.013266 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.245474 2 S -0.648498 3 N -0.745300 4 H 0.241500 5 N -0.747132 6 H 0.205230 7 H 0.251875 8 H 0.196851 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.245474 2 S -0.648498 3 N -0.306948 4 H 0.000000 5 N -0.290027 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 364.4165 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.7543 Y= 0.1968 Z= 0.0001 Tot= 5.7577 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.0408 YY= -24.3429 ZZ= -34.4656 XY= 0.0726 XZ= 0.0001 YZ= 0.0138 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9090 YY= 4.6068 ZZ= -5.5158 XY= 0.0726 XZ= 0.0001 YZ= 0.0138 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 29.4441 YYY= 0.7912 ZZZ= 0.0003 XYY= 11.4954 XXY= 0.3387 XXZ= 0.0005 XZZ= 2.3168 YZZ= 0.1006 YYZ= -0.0006 XYZ= 0.0201 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -238.4709 YYYY= -109.7288 ZZZZ= -38.4525 XXXY= 0.2396 XXXZ= -0.0067 YYYX= 0.4005 YYYZ= 0.0372 ZZZX= -0.0119 ZZZY= 0.0020 XXYY= -67.3106 XXZZ= -58.6007 YYZZ= -35.6601 XXYZ= 0.0315 YYXZ= -0.0044 ZZXY= 0.0293 N-N= 1.568172601435D+02 E-N=-1.609703029452D+03 KE= 5.454360224303D+02 Exact polarizability: 61.469 0.031 40.971 0.004 0.003 19.024 Approx polarizability: 103.583 0.148 57.719 0.008 -0.004 26.953 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052169 0.002860221 -0.000020875 2 16 -0.000046855 -0.000944963 0.000005758 3 7 0.000840134 -0.001784546 0.000028223 4 1 -0.000013510 0.000507500 -0.000004986 5 7 -0.000858470 -0.001728319 -0.000011504 6 1 -0.000014788 0.000280143 0.000010718 7 1 0.000004725 0.000501468 0.000004545 8 1 0.000036596 0.000308496 -0.000011879 ------------------------------------------------------------------- Cartesian Forces: Max 0.002860221 RMS 0.000850964 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. 72 basis functions, 152 primitive gaussians, 72 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 156.8172601444 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 The nuclear repulsion energy is now 156.8172601444 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4175717. SCF Done: E(RB+HF-LYP) = -548.214625468 A.U. after 8 cycles Convg = 0.6646D-08 -V/T = 2.0051 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 72 NOA= 20 NOB= 20 NVA= 52 NVB= 52 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 3884898. 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. 2 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= 6.52D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 40.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.80863 -14.37366 -14.37365 -10.30722 -7.87124 Alpha occ. eigenvalues -- -5.83706 -5.83025 -5.82746 -0.98277 -0.89467 Alpha occ. eigenvalues -- -0.72237 -0.61934 -0.56423 -0.54673 -0.48990 Alpha occ. eigenvalues -- -0.40901 -0.35924 -0.28297 -0.20864 -0.20039 Alpha virt. eigenvalues -- 0.00944 0.04335 0.08301 0.09520 0.14118 Alpha virt. eigenvalues -- 0.15050 0.28243 0.28743 0.33274 0.41391 Alpha virt. eigenvalues -- 0.43753 0.45459 0.53670 0.57028 0.57960 Alpha virt. eigenvalues -- 0.62764 0.69650 0.70192 0.70515 0.80969 Alpha virt. eigenvalues -- 0.85331 0.85401 0.85491 0.89449 0.90226 Alpha virt. eigenvalues -- 0.91354 0.92321 1.01541 1.09340 1.20849 Alpha virt. eigenvalues -- 1.25636 1.33339 1.36592 1.48770 1.53789 Alpha virt. eigenvalues -- 1.64055 1.70396 1.87148 1.99851 2.00517 Alpha virt. eigenvalues -- 2.25271 2.28687 2.30279 2.39707 2.43443 Alpha virt. eigenvalues -- 2.54977 2.75556 2.89774 3.75986 3.77029 Alpha virt. eigenvalues -- 3.99254 4.25309 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.561342 0.473514 0.330281 -0.020720 0.330289 -0.013337 2 S 0.473514 16.016832 -0.098515 0.011218 -0.098516 0.005438 3 N 0.330281 -0.098515 6.961888 0.315292 -0.080251 -0.000939 4 H -0.020720 0.011218 0.315292 0.342350 0.005115 -0.000360 5 N 0.330289 -0.098516 -0.080251 0.005115 6.961849 0.288916 6 H -0.013337 0.005438 -0.000939 -0.000360 0.288916 0.408447 7 H -0.020719 0.011219 0.005115 -0.000168 0.315290 -0.021071 8 H -0.013336 0.005438 0.288919 -0.021069 -0.000939 0.002512 7 8 1 C -0.020719 -0.013336 2 S 0.011219 0.005438 3 N 0.005115 0.288919 4 H -0.000168 -0.021069 5 N 0.315290 -0.000939 6 H -0.021071 0.002512 7 H 0.342364 -0.000360 8 H -0.000360 0.408420 Mulliken atomic charges: 1 1 C 0.372687 2 S -0.326628 3 N -0.721789 4 H 0.368342 5 N -0.721752 6 H 0.330394 7 H 0.368331 8 H 0.330416 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.372687 2 S -0.326628 3 N -0.023031 4 H 0.000000 5 N -0.023028 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.245642 2 S -0.648500 3 N -0.746384 4 H 0.246722 5 N -0.746347 6 H 0.201066 7 H 0.246713 8 H 0.201088 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.245642 2 S -0.648500 3 N -0.298573 4 H 0.000000 5 N -0.298569 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 364.4157 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.7542 Y= 0.0000 Z= -0.0913 Tot= 5.7550 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.0409 YY= -24.3416 ZZ= -34.4656 XY= 0.0000 XZ= 0.0255 YZ= 0.0138 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9085 YY= 4.6077 ZZ= -5.5162 XY= 0.0000 XZ= 0.0255 YZ= 0.0138 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 29.4449 YYY= -0.0002 ZZZ= -0.1409 XYY= 11.4955 XXY= -0.0002 XXZ= -0.1528 XZZ= 2.3166 YZZ= 0.0000 YYZ= -0.0861 XYZ= 0.0201 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -238.4692 YYYY= -109.7155 ZZZZ= -38.4528 XXXY= -0.0005 XXXZ= 0.1050 YYYX= -0.0001 YYYZ= 0.0372 ZZZX= 0.0587 ZZZY= 0.0020 XXYY= -67.3096 XXZZ= -58.6007 YYZZ= -35.6595 XXYZ= 0.0315 YYXZ= -0.0267 ZZXY= 0.0000 N-N= 1.568172601444D+02 E-N=-1.609703157931D+03 KE= 5.454359984263D+02 Exact polarizability: 61.464 0.000 40.962 -0.008 0.003 19.024 Approx polarizability: 103.570 0.000 57.704 0.038 -0.004 26.954 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053227 0.000000500 -0.000469616 2 16 -0.000044421 0.000000262 0.000775394 3 7 -0.000010847 -0.000029607 0.001186434 4 1 0.000001337 0.000015162 -0.000641562 5 7 -0.000013396 0.000028584 0.001146962 6 1 0.000006837 -0.000017119 -0.000671472 7 1 0.000001515 -0.000014788 -0.000632160 8 1 0.000005748 0.000017006 -0.000693980 ------------------------------------------------------------------- Cartesian Forces: Max 0.001186434 RMS 0.000469776 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. 72 basis functions, 152 primitive gaussians, 72 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 156.8172601444 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 The nuclear repulsion energy is now 156.8172601444 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4175717. SCF Done: E(RB+HF-LYP) = -548.214625630 A.U. after 8 cycles Convg = 0.6995D-08 -V/T = 2.0051 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 72 NOA= 20 NOB= 20 NVA= 52 NVB= 52 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 3884898. 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. 2 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= 5.52D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 40.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.80863 -14.37366 -14.37365 -10.30722 -7.87124 Alpha occ. eigenvalues -- -5.83706 -5.83025 -5.82746 -0.98277 -0.89467 Alpha occ. eigenvalues -- -0.72237 -0.61934 -0.56423 -0.54673 -0.48990 Alpha occ. eigenvalues -- -0.40901 -0.35924 -0.28297 -0.20864 -0.20039 Alpha virt. eigenvalues -- 0.00944 0.04335 0.08301 0.09520 0.14117 Alpha virt. eigenvalues -- 0.15050 0.28243 0.28743 0.33274 0.41391 Alpha virt. eigenvalues -- 0.43753 0.45459 0.53670 0.57028 0.57960 Alpha virt. eigenvalues -- 0.62764 0.69651 0.70191 0.70515 0.80969 Alpha virt. eigenvalues -- 0.85331 0.85401 0.85491 0.89449 0.90226 Alpha virt. eigenvalues -- 0.91354 0.92321 1.01541 1.09340 1.20849 Alpha virt. eigenvalues -- 1.25636 1.33339 1.36592 1.48770 1.53789 Alpha virt. eigenvalues -- 1.64055 1.70396 1.87148 1.99851 2.00517 Alpha virt. eigenvalues -- 2.25271 2.28687 2.30279 2.39707 2.43443 Alpha virt. eigenvalues -- 2.54977 2.75556 2.89774 3.75986 3.77029 Alpha virt. eigenvalues -- 3.99254 4.25309 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.561336 0.473513 0.330291 -0.020719 0.330282 -0.013336 2 S 0.473513 16.016838 -0.098516 0.011219 -0.098515 0.005438 3 N 0.330291 -0.098516 6.961846 0.315290 -0.080251 -0.000939 4 H -0.020719 0.011219 0.315290 0.342365 0.005115 -0.000360 5 N 0.330282 -0.098515 -0.080251 0.005115 6.961885 0.288919 6 H -0.013336 0.005438 -0.000939 -0.000360 0.288919 0.408419 7 H -0.020720 0.011218 0.005115 -0.000168 0.315292 -0.021069 8 H -0.013337 0.005438 0.288917 -0.021071 -0.000939 0.002512 7 8 1 C -0.020720 -0.013337 2 S 0.011218 0.005438 3 N 0.005115 0.288917 4 H -0.000168 -0.021071 5 N 0.315292 -0.000939 6 H -0.021069 0.002512 7 H 0.342351 -0.000360 8 H -0.000360 0.408447 Mulliken atomic charges: 1 1 C 0.372691 2 S -0.326633 3 N -0.721752 4 H 0.368330 5 N -0.721788 6 H 0.330416 7 H 0.368341 8 H 0.330394 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.372691 2 S -0.326633 3 N -0.023028 4 H 0.000000 5 N -0.023031 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.245645 2 S -0.648504 3 N -0.746347 4 H 0.246712 5 N -0.746383 6 H 0.201089 7 H 0.246722 8 H 0.201066 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.245645 2 S -0.648504 3 N -0.298568 4 H 0.000000 5 N -0.298572 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 364.4157 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.7543 Y= 0.0000 Z= 0.0915 Tot= 5.7550 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.0409 YY= -24.3416 ZZ= -34.4656 XY= 0.0000 XZ= -0.0254 YZ= 0.0138 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9085 YY= 4.6077 ZZ= -5.5162 XY= 0.0000 XZ= -0.0254 YZ= 0.0138 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 29.4450 YYY= 0.0002 ZZZ= 0.1414 XYY= 11.4956 XXY= 0.0002 XXZ= 0.1536 XZZ= 2.3167 YZZ= 0.0000 YYZ= 0.0846 XYZ= 0.0201 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -238.4693 YYYY= -109.7156 ZZZZ= -38.4529 XXXY= 0.0005 XXXZ= -0.1189 YYYX= 0.0001 YYYZ= 0.0372 ZZZX= -0.0824 ZZZY= 0.0020 XXYY= -67.3096 XXZZ= -58.6008 YYZZ= -35.6595 XXYZ= 0.0315 YYXZ= 0.0179 ZZXY= 0.0000 N-N= 1.568172601444D+02 E-N=-1.609703153868D+03 KE= 5.454359976206D+02 Exact polarizability: 61.464 0.000 40.962 0.016 0.003 19.024 Approx polarizability: 103.570 0.000 57.704 -0.021 -0.004 26.953 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053846 -0.000000566 0.000429277 2 16 -0.000044616 -0.000000272 -0.000763465 3 7 -0.000013502 -0.000028217 -0.001135296 4 1 0.000001445 0.000014704 0.000633980 5 7 -0.000011003 0.000029432 -0.001174768 6 1 0.000005751 -0.000016987 0.000694699 7 1 0.000001307 -0.000015174 0.000643383 8 1 0.000006772 0.000017080 0.000672190 ------------------------------------------------------------------- Cartesian Forces: Max 0.001174768 RMS 0.000465225 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 2 Difference= 6.4890927308D-05 Isotropic polarizability= 40.49 Bohr**3. 1 2 3 1 0.614658D+02 2 0.000000D+00 0.409652D+02 3 0.384667D-02 0.286197D-02 0.190244D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 1.3807693905D-04 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 7 D= 3.6620774833D-03 Max difference in off-diagonal hyperpolarizabilities= 1.6047548882D-02 YYX Final packed hyperpolarizability: K= 1 block: 1 1 0.231867D+03 K= 2 block: 1 2 1 0.259214D-04 2 -0.163617D+02 0.438895D-04 K= 3 block: 1 2 3 1 0.181551D-01 2 0.115919D+00 -0.662925D-02 3 -0.650990D+01 0.489531D-05 0.102860D-03 Full mass-weighted force constant matrix: Low frequencies --- -320.9190 -112.8208 -22.5622 -2.8296 -2.7760 -0.0028 Low frequencies --- 0.0018 0.0020 397.7601 ****** 2 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 7.2986746 4.8404295 1066.7030319 Diagonal vibrational hyperpolarizability: 23.7294152 -0.0010746 -0.2089128 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 -- -320.9190 -112.7996 397.7601 Red. masses -- 1.1908 1.2064 3.9681 Frc consts -- 0.0723 0.0090 0.3699 IR Inten -- 0.0050 503.7283 2.3230 Raman Activ -- 0.4622 1.6666 1.4781 Depolar (P) -- 0.7497 0.7500 0.7500 Depolar (U) -- 0.8569 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 -0.22 0.00 2 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.16 0.00 3 7 0.00 0.00 0.08 0.00 0.00 0.09 0.23 -0.09 0.00 4 1 0.00 0.00 -0.29 0.00 0.00 -0.38 0.50 -0.24 0.00 5 7 0.00 0.00 -0.08 0.00 0.00 0.09 -0.23 -0.09 0.00 6 1 0.00 0.00 0.64 0.00 0.00 -0.59 -0.24 0.19 0.00 7 1 0.00 0.00 0.29 0.00 0.00 -0.38 -0.50 -0.24 0.00 8 1 0.00 0.00 -0.64 0.00 0.00 -0.59 0.24 0.19 0.00 4 5 6 A A A Frequencies -- 415.3436 458.0456 597.9343 Red. masses -- 1.0713 2.8014 1.2455 Frc consts -- 0.1089 0.3463 0.2624 IR Inten -- 0.0001 2.0444 15.9778 Raman Activ -- 1.7076 2.9088 1.4292 Depolar (P) -- 0.7500 0.7216 0.7500 Depolar (U) -- 0.8571 0.8383 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.08 0.00 0.00 0.00 0.00 -0.13 2 16 0.00 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.03 3 7 0.00 0.00 -0.05 -0.15 -0.13 0.00 0.00 0.00 0.03 4 1 0.00 0.00 0.60 -0.46 0.04 0.00 0.00 0.00 -0.55 5 7 0.00 0.00 0.05 -0.15 0.13 0.00 0.00 0.00 0.03 6 1 0.00 0.00 0.37 -0.16 0.46 0.00 0.00 0.00 0.43 7 1 0.00 0.00 -0.60 -0.46 -0.04 0.00 0.00 0.00 -0.55 8 1 0.00 0.00 -0.37 -0.16 -0.46 0.00 0.00 0.00 0.43 7 8 9 A A A Frequencies -- 639.0897 760.7698 1039.9088 Red. masses -- 3.4171 4.4643 1.3131 Frc consts -- 0.8223 1.5223 0.8366 IR Inten -- 1.5915 18.4447 10.6160 Raman Activ -- 2.5496 15.2003 4.6095 Depolar (P) -- 0.7500 0.1304 0.7500 Depolar (U) -- 0.8571 0.2307 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.43 -0.24 0.00 0.00 0.00 0.04 0.00 2 16 0.00 0.00 -0.04 0.21 0.00 0.00 0.00 0.01 0.00 3 7 0.00 0.00 -0.11 -0.14 0.19 0.00 0.11 0.00 0.00 4 1 0.00 0.00 -0.62 0.19 0.00 0.00 -0.34 0.25 0.00 5 7 0.00 0.00 -0.11 -0.14 -0.19 0.00 -0.11 0.00 0.00 6 1 0.00 0.00 0.12 -0.14 -0.58 0.00 -0.10 -0.55 0.00 7 1 0.00 0.00 -0.62 0.19 0.00 0.00 0.34 0.25 0.00 8 1 0.00 0.00 0.12 -0.14 0.58 0.00 0.10 -0.55 0.00 10 11 12 A A A Frequencies -- 1071.7753 1417.8110 1469.1586 Red. masses -- 2.0293 2.9119 2.9933 Frc consts -- 1.3734 3.4488 3.8066 IR Inten -- 43.1449 315.0249 98.2998 Raman Activ -- 3.6222 2.3061 0.0962 Depolar (P) -- 0.1609 0.1672 0.7500 Depolar (U) -- 0.2772 0.2865 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.00 0.00 0.37 0.00 0.00 0.00 0.39 0.00 2 16 -0.02 0.00 0.00 -0.03 0.00 0.00 0.00 -0.01 0.00 3 7 0.00 0.18 0.00 -0.12 0.01 0.00 0.03 -0.11 0.00 4 1 -0.45 0.45 0.00 0.16 -0.15 0.00 0.47 -0.37 0.00 5 7 0.00 -0.18 0.00 -0.12 -0.01 0.00 -0.03 -0.11 0.00 6 1 -0.01 0.24 0.00 -0.11 -0.60 0.00 -0.04 -0.23 0.00 7 1 -0.45 -0.45 0.00 0.16 0.15 0.00 -0.47 -0.37 0.00 8 1 -0.01 -0.24 0.00 -0.11 0.60 0.00 0.04 -0.23 0.00 13 14 15 A A A Frequencies -- 1648.3769 1676.8454 3581.6630 Red. masses -- 1.3808 1.1854 1.0474 Frc consts -- 2.2105 1.9639 7.9164 IR Inten -- 270.0529 91.7276 51.2112 Raman Activ -- 6.5603 1.8162 57.9061 Depolar (P) -- 0.7500 0.1608 0.7500 Depolar (U) -- 0.8571 0.2770 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 2 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 7 -0.05 0.09 0.00 -0.05 0.06 0.00 0.03 -0.02 0.00 4 1 0.42 -0.17 0.00 0.46 -0.22 0.00 0.19 0.32 0.00 5 7 0.05 0.09 0.00 -0.05 -0.06 0.00 -0.03 -0.02 0.00 6 1 0.05 -0.52 0.00 -0.05 0.48 0.00 0.60 0.01 0.00 7 1 -0.42 -0.17 0.00 0.46 0.22 0.00 -0.19 0.32 0.00 8 1 -0.05 -0.52 0.00 -0.05 -0.48 0.00 -0.60 0.01 0.00 16 17 18 A A A Frequencies -- 3592.1786 3726.1379 3727.4963 Red. masses -- 1.0483 1.1018 1.1032 Frc consts -- 7.9698 9.0134 9.0310 IR Inten -- 15.4399 85.3985 20.2693 Raman Activ -- 305.3797 23.3498 97.1886 Depolar (P) -- 0.1529 0.7500 0.7436 Depolar (U) -- 0.2653 0.8571 0.8529 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 7 0.03 -0.03 0.00 -0.05 -0.04 0.00 -0.05 -0.04 0.00 4 1 0.19 0.32 0.00 0.29 0.52 0.00 0.30 0.53 0.00 5 7 0.03 0.03 0.00 0.05 -0.04 0.00 -0.05 0.04 0.00 6 1 -0.60 -0.01 0.00 -0.37 0.00 0.00 0.36 0.01 0.00 7 1 0.19 -0.32 0.00 -0.29 0.53 0.00 0.30 -0.53 0.00 8 1 -0.60 0.01 0.00 0.37 0.00 0.00 0.36 -0.01 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 16 and mass 31.97207 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 76.00952 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 171.35126 356.26388 527.61510 X 1.00000 0.00000 -0.00009 Y 0.00000 1.00000 -0.00001 Z 0.00009 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.50548 0.24312 0.16416 Rotational constants (GHZ): 10.53241 5.06574 3.42056 2 imaginary frequencies ignored. Zero-point vibrational energy 156832.2 (Joules/Mol) 37.48379 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 572.29 597.59 659.02 860.29 919.51 (Kelvin) 1094.58 1496.19 1542.04 2039.91 2113.79 2371.64 2412.60 5153.21 5168.34 5361.07 5363.03 Zero-point correction= 0.059734 (Hartree/Particle) Thermal correction to Energy= 0.063898 Thermal correction to Enthalpy= 0.064842 Thermal correction to Gibbs Free Energy= 0.032626 Sum of electronic and zero-point Energies= -548.154857 Sum of electronic and thermal Energies= -548.150693 Sum of electronic and thermal Enthalpies= -548.149749 Sum of electronic and thermal Free Energies= -548.181965 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 40.097 13.828 67.805 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.900 Rotational 0.889 2.981 24.980 Vibrational 38.319 7.866 3.924 Vibration 1 0.764 1.475 0.971 Vibration 2 0.779 1.437 0.908 Vibration 3 0.816 1.343 0.772 Vibration 4 0.956 1.036 0.453 Q Log10(Q) Ln(Q) Total Bot 0.983931D-15 -15.007035 -34.554976 Total V=0 0.294269D+13 12.468744 28.710344 Vib (Bot) 0.587994D-27 -27.230627 -62.700836 Vib (Bot) 1 0.448834D+00 -0.347915 -0.801103 Vib (Bot) 2 0.424257D+00 -0.372371 -0.857417 Vib (Bot) 3 0.371934D+00 -0.429534 -0.989039 Vib (Bot) 4 0.250256D+00 -0.601615 -1.385269 Vib (V=0) 0.175854D+01 0.245152 0.564484 Vib (V=0) 1 0.117190D+01 0.068891 0.158628 Vib (V=0) 2 0.115574D+01 0.062860 0.144740 Vib (V=0) 3 0.112317D+01 0.050444 0.116151 Vib (V=0) 4 0.105913D+01 0.024950 0.057449 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.260470D+08 7.415757 17.075412 Rotational 0.642443D+05 4.807835 11.070448 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052754 0.000000033 -0.000020173 2 16 0.000043213 0.000000005 0.000005968 3 7 0.000012708 0.000029406 0.000025553 4 1 -0.000001498 -0.000014910 -0.000003786 5 7 0.000012733 -0.000029502 -0.000013888 6 1 -0.000006458 0.000016896 0.000011604 7 1 -0.000001518 0.000014958 0.000005607 8 1 -0.000006424 -0.000016886 -0.000010886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052754 RMS 0.000019791 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000053( 1) 0.000000( 9) -0.000020( 17) 2 S 0.000043( 2) 0.000000( 10) 0.000006( 18) 3 N 0.000013( 3) 0.000029( 11) 0.000026( 19) 4 H -0.000001( 4) -0.000015( 12) -0.000004( 20) 5 N 0.000013( 5) -0.000030( 13) -0.000014( 21) 6 H -0.000006( 6) 0.000017( 14) 0.000012( 22) 7 H -0.000002( 7) 0.000015( 15) 0.000006( 23) 8 H -0.000006( 8) -0.000017( 16) -0.000011( 24) ------------------------------------------------------------------------ Internal Forces: Max 0.000052754 RMS 0.000019791 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 --- -0.00884 -0.00117 0.00931 0.01591 0.01965 Eigenvalues --- 0.03249 0.08649 0.08905 0.17981 0.18315 Eigenvalues --- 0.18475 0.31108 0.55129 0.70050 1.11687 Eigenvalues --- 1.11717 1.24374 1.27412 Eigenvalue 1 out of range, new value = 0.008839 Eigenvector: 1 X1 0.00005 Y1 0.00000 Z1 0.00000 X2 -0.00015 Y2 0.00000 Z2 0.00000 X3 -0.00032 Y3 0.00008 Z3 0.35759 X4 0.00002 Y4 -0.00067 Z4 -0.20445 X5 -0.00035 Y5 -0.00003 Z5 -0.35759 X6 0.00110 Y6 0.00060 Z6 0.57474 X7 0.00003 Y7 0.00061 Z7 0.20445 X8 0.00110 Y8 -0.00069 Z8 -0.57474 Eigenvalue 2 out of range, new value = 0.001169 Eigenvector: 1 X1 0.00001 Y1 0.00003 Z1 0.10743 X2 -0.00002 Y2 0.00019 Z2 -0.08301 X3 -0.00026 Y3 0.00026 Z3 0.33813 X4 0.00027 Y4 -0.00081 Z4 -0.37297 X5 0.00029 Y5 0.00024 Z5 0.33813 X6 -0.00100 Y6 -0.00029 Z6 -0.48718 X7 -0.00031 Y7 -0.00069 Z7 -0.37297 X8 0.00100 Y8 -0.00040 Z8 -0.48718 Angle between quadratic step and forces= 68.88 degrees. Linear search not attempted -- first point. TrRot= 0.000026 0.000000 0.000012 -1.517309 0.000200 1.517309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.60848 -0.00005 0.00000 -0.00003 0.00000 -0.60848 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.00017 -0.00002 0.00000 -0.00009 -0.00007 0.00010 X2 2.57029 0.00004 0.00000 0.00011 0.00014 2.57042 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 -0.00023 0.00001 0.00000 0.00000 -0.00002 -0.00025 X3 -1.97556 0.00001 0.00000 -0.00003 0.00000 -1.97556 Y3 2.17134 0.00003 0.00000 -0.00002 -0.00002 2.17132 Z3 0.00052 0.00003 0.00000 0.00146 0.00192 0.00244 X4 -1.02353 0.00000 0.00000 -0.00008 -0.00005 -1.02358 Y4 3.82041 -0.00001 0.00000 -0.00003 -0.00003 3.82038 Z4 -0.00142 0.00000 0.00000 -0.00115 -0.00036 -0.00178 X5 -1.97557 0.00001 0.00000 -0.00003 0.00000 -1.97557 Y5 -2.17133 -0.00003 0.00000 0.00002 0.00002 -2.17131 Z5 -0.00018 -0.00001 0.00000 -0.00124 -0.00164 -0.00182 X6 -3.88434 -0.00001 0.00000 -0.00004 -0.00002 -3.88435 Y6 -2.21525 0.00002 0.00000 0.00029 0.00029 -2.21495 Z6 0.00299 0.00001 0.00000 0.00151 0.00112 0.00411 X7 -1.02354 0.00000 0.00000 -0.00008 -0.00005 -1.02359 Y7 -3.82041 0.00001 0.00000 0.00003 0.00003 -3.82038 Z7 0.00135 0.00001 0.00000 0.00104 0.00030 0.00165 X8 -3.88433 -0.00001 0.00000 -0.00004 -0.00002 -3.88434 Y8 2.21526 -0.00002 0.00000 -0.00029 -0.00029 2.21497 Z8 -0.00261 -0.00001 0.00000 -0.00174 -0.00124 -0.00385 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001925 0.001800 NO RMS Displacement 0.000633 0.001200 YES Predicted change in Energy=-1.542849D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C1H4N2S1|PCUSER|17-Dec-2010|0||# B3L YP/6-31G* POP=FULL GFPRINT FREQ=RAMAN||Thiourea||0,1|C,-0.3219956562,0 .0000006148,0.0000892076|S,1.3601364985,-0.0000025969,-0.0001234951|N, -1.0454224452,1.1490222112,0.000274948|H,-0.5416286096,2.0216739074,-0 .000750221|N,-1.0454267368,-1.1490181788,-0.0000935659|H,-2.0555026636 ,-1.1722577914,0.0015839827|H,-0.5416361198,-2.0216720208,0.0007160871 |H,-2.055498372,1.1722652808,-0.0013788473||Version=x86-Win32-G03RevB. 04|State=1-A|HF=-548.2145916|RMSD=4.128e-009|RMSF=1.979e-005|Dipole=-2 .2638876,0.0000037,0.0000429|DipoleDeriv=1.9850195,-0.0000009,-0.00016 35,-0.0000008,1.5137181,0.0002712,-0.0001107,0.0003725,0.2378709,-1.03 80296,0.000001,0.0000516,0.0000011,-0.5000531,0.0001423,0.0000956,0.00 01106,-0.4072011,-0.695157,0.4494231,0.0006998,0.5049175,-0.9295179,-0 .0003648,0.0016449,-0.0014023,-0.614284,0.1356732,-0.0047892,-0.000027 6,-0.014955,0.2669485,0.0001229,-0.0002924,0.0006276,0.3374844,-0.6951 607,-0.449424,-0.0006309,-0.5049183,-0.9295141,-0.0002215,-0.0016015,- 0.0012721,-0.6142839,0.0859906,-0.013608,0.0002882,-0.0003299,0.155735 2,-0.0000345,0.0009938,0.0004725,0.3614647,0.1356733,0.0047898,0.00005 4,0.0149555,0.2669483,0.0001037,0.0002858,0.0005687,0.3374844,0.085990 6,0.0136082,-0.0002716,0.0003301,0.1557351,-0.0000193,-0.0010156,0.000 5226,0.3614647|Polar=61.4657788,-0.0000382,40.9651684,-0.0038467,-0.00 2862,19.0244125|PolarDeriv=-0.182742,-0.0000031,0.3175796,-0.000164,-0 .0005708,-0.4231462,-0.0000065,-2.4863816,0.0000103,-0.0053378,0.00054 29,0.0000015,0.0005475,-0.0003628,0.0007439,-3.4169183,0.0000074,0.001 5126,12.8285866,-0.00001,2.0424085,-0.0005044,0.0019485,0.7210114,-0.0 000028,5.884914,-0.0000261,0.0027134,-0.000764,-0.0000017,0.0004148,-0 .0007166,-0.0004734,8.9638685,-0.0000171,-0.0020677,6.1754501,-3.34791 94,-1.9854636,0.0128369,-0.0029272,-0.2959338,2.7268612,0.2950585,-0.7 503088,-0.0006271,0.0074317,-0.2750568,0.0306822,-0.0041642,0.0115851, -1.6978821,2.6417004,0.0091327,-0.3611135,0.3289337,3.3039654,-0.00098 99,-0.0013637,0.0577696,1.0879686,-0.1405998,6.6730225,0.0011531,-0.00 41498,-0.014774,-0.0049111,-0.0007627,-0.0078842,0.392615,1.2336761,-0 .0028941,6.1754627,3.3478933,-1.9854865,-0.0130688,-0.003749,-0.295931 3,-2.7268789,0.2950597,0.7503185,0.0001744,-0.0067414,0.2750573,-0.031 4688,-0.0049426,-0.010789,-1.6978906,-2.6416958,-0.0082835,-12.1372819 ,-4.8972144,-2.4984585,0.0106604,0.0041271,0.0892298,-1.2026014,-1.853 7076,-1.5197666,0.0004192,0.002285,0.0878209,0.0240798,0.0060295,0.003 2527,-1.4682028,-0.2348089,0.0051932,-0.3611199,-0.328921,3.3039437,0. 0010576,-0.0012359,0.0577697,-1.0879694,-0.1406201,-6.6730377,0.001213 9,0.0036252,0.0147739,0.0046123,-0.0008478,0.0067729,0.3926106,-1.2336 762,0.0024617,-12.1372419,4.8972409,-2.4984885,-0.0098279,0.0037711,0. 0892308,1.202629,-1.8537231,1.5197878,0.000291,-0.0022296,-0.0878212,- 0.0239567,0.0057674,-0.003208,-1.4682003,0.2348141,-0.0050549|HyperPol ar=-231.8669864,0.0004793,16.3617356,-0.0001376,0.0181556,0.1159192,-0 .0066297,6.5098986,-0.0000173,0.0001029|PG=C01 [X(C1H4N2S1)]|NImag=2|| 0.61806484,0.00000025,0.70099821,-0.00002819,-0.00006494,0.14863908,-0 .23281586,0.00000035,0.00001944,0.32543182,0.00000035,-0.05114024,0.00 000206,-0.00000053,0.04439020,0.00002240,0.00000660,-0.04616157,-0.000 03184,-0.00000036,0.01871078,-0.19661117,0.11915757,0.00000627,-0.0451 4962,0.03089471,0.00000695,0.84438733,0.08913450,-0.30726972,-0.000054 78,0.02368973,0.00288267,0.00000277,0.04388440,0.82386071,-0.00010511, 0.00013567,-0.04170899,0.00003279,-0.00000058,0.01267604,0.00062863,-0 .00056449,0.00959371,0.01985719,0.01733148,-0.00002201,-0.00225979,-0. 00079525,0.00000106,-0.17486024,-0.17484731,0.00015556,0.16677742,-0.0 1670828,-0.02581895,0.00003022,-0.00172264,0.00218851,-0.00000579,-0.1 7161412,-0.36679913,0.00040727,0.18000495,0.38316320,0.00001693,-0.000 05107,-0.00515866,-0.00001046,-0.00000160,-0.00316088,0.00020692,0.000 55560,0.00070975,-0.00018969,-0.00042409,0.00703974,-0.19661200,-0.119 15809,0.00000768,-0.04514985,-0.03089453,0.00000247,0.02315519,0.02071 338,-0.00001446,-0.00334473,0.00512017,0.00000769,0.84438715,-0.089135 04,-0.30726911,-0.00005615,-0.02368955,0.00288288,0.00000701,-0.020713 73,-0.07209935,-0.00003670,0.00478991,-0.00139655,-0.00000179,-0.04388 419,0.82386131,0.00011090,0.00012290,-0.04170897,-0.00002074,0.0000042 9,0.01267605,0.00001091,-0.00003616,0.01277819,0.00000150,0.00000654,0 .00357192,-0.00070585,-0.00045859,0.00959350,-0.01587015,0.00091812,0. 00002372,0.00110153,-0.00361218,0.00000212,0.00175029,0.00283458,-0.00 000570,-0.00046871,-0.00011451,-0.00000489,-0.44932712,0.00062062,0.00 070485,0.46891802,-0.03031441,0.00815943,0.00005982,-0.00201185,-0.001 69625,-0.00000232,0.00061583,0.00118678,-0.00000935,0.00043317,-0.0000 1521,-0.00000111,-0.00289428,-0.08036546,0.00004872,0.00582114,0.06579 073,-0.00006341,-0.00004963,-0.00437111,0.00000857,-0.00000085,0.00421 023,0.00000030,0.00000982,-0.00284147,-0.00000136,-0.00000087,-0.00106 910,0.00085810,0.00007473,0.00522086,-0.00074923,-0.00003550,0.0014245 4,0.01985719,-0.01733165,0.00001605,-0.00225978,0.00079526,-0.00000086 ,-0.00334477,-0.00478991,-0.00000066,0.00156211,-0.00081170,-0.0000002 6,-0.17485893,0.17484656,-0.00010724,-0.00726318,0.02772872,-0.0000483 6,0.16677606,0.01670811,-0.02581894,0.00002560,0.00172265,0.00218850,- 0.00000545,-0.00512016,-0.00139651,0.00000670,0.00081169,-0.00083091,- 0.00000191,0.17161337,-0.36680051,0.00032181,-0.00584606,0.00950898,-0 .00000894,-0.18000412,0.38316460,-0.00001688,-0.00004768,-0.00515866,0 .00000875,-0.00000137,-0.00316089,-0.00000707,-0.00000007,0.00357192,0 .00000055,-0.00000125,0.00311156,-0.00015530,0.00046023,0.00070993,0.0 0002468,-0.00007140,-0.00504434,0.00014006,-0.00033709,0.00703959,-0.0 1587005,-0.00091803,-0.00002295,0.00110155,0.00361217,-0.00000230,-0.4 4932703,-0.00061937,-0.00069104,-0.00726326,0.00584613,-0.00002623,0.0 0175028,-0.00283458,0.00000568,0.00115932,0.00062169,-0.00000461,-0.00 046871,0.00011451,0.00000522,0.46891790,0.03031452,0.00815932,0.000058 17,0.00201184,-0.00169627,-0.00000247,0.00289550,-0.08036545,0.0000614 8,-0.02772865,0.00950904,-0.00007404,-0.00061583,0.00118679,-0.0000095 1,-0.00062171,-0.00256900,0.00001123,-0.00043317,-0.00001521,-0.000001 36,-0.00582251,0.06579078,0.00006336,-0.00005185,-0.00437111,-0.000006 50,-0.00000159,0.00421023,-0.00085289,0.00008730,0.00522085,0.00005439 ,-0.00001203,-0.00504433,-0.00000032,0.00001125,-0.00284147,0.00000445 ,0.00001113,0.00247039,0.00000127,-0.00000072,-0.00106910,0.00073623,- 0.00004349,0.00142454||0.00005275,-0.00000003,0.00002017,-0.00004321,0 .,-0.00000597,-0.00001271,-0.00002941,-0.00002555,0.00000150,0.0000149 1,0.00000379,-0.00001273,0.00002950,0.00001389,0.00000646,-0.00001690, -0.00001160,0.00000152,-0.00001496,-0.00000561,0.00000642,0.00001689,0 .00001089|||@ TIMES HAVE CHANGED. IN THE BIBLE WHEN AN ASS SPOKE IT WAS CONSIDERED A MIRACLE. Job cpu time: 0 days 0 hours 12 minutes 26.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 10:56:22 2010.