Entering Gaussian System, Link 0=g03 Input=a0004.gjf Output=a0004.log Initial command: l1.exe .\gxx.inp a0004.log /scrdir=.\ Entering Link 1 = l1.exe PID= 1752. 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; --------------------- N,N'-Dimethylthiourea --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.21472 0.0015 0.0065 N 1.14262 0.02186 0.03078 H 1.61456 0.91001 -0.06398 N -0.81905 1.17496 -0.33807 H -1.82433 1.11172 -0.3984 C -0.15623 2.37659 -0.80736 H 0.47515 2.18291 -1.6861 H -0.91869 3.10421 -1.09199 H 0.46245 2.83778 -0.02387 C 1.95354 -1.11122 0.44969 H 1.70119 -1.99324 -0.14343 H 3.00392 -0.8522 0.29066 H 1.79177 -1.35608 1.5056 S -1.12916 -1.37026 0.36685 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 -0.214720 0.001503 0.006497 2 7 0 1.142618 0.021859 0.030776 3 1 0 1.614564 0.910014 -0.063983 4 7 0 -0.819049 1.174960 -0.338074 5 1 0 -1.824330 1.111722 -0.398400 6 6 0 -0.156226 2.376588 -0.807357 7 1 0 0.475153 2.182911 -1.686101 8 1 0 -0.918691 3.104215 -1.091986 9 1 0 0.462449 2.837780 -0.023873 10 6 0 1.953541 -1.111216 0.449689 11 1 0 1.701194 -1.993236 -0.143429 12 1 0 3.003923 -0.852203 0.290660 13 1 0 1.791771 -1.356080 1.505605 14 16 0 -1.129161 -1.370256 0.366851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.357708 0.000000 3 H 2.043683 1.010214 0.000000 4 N 1.364164 2.305175 2.463290 0.000000 5 H 1.996840 3.189792 3.460999 1.009072 0.000000 6 C 2.511336 2.816774 2.416432 1.450335 2.133003 7 H 2.845937 2.839600 2.355800 2.123230 2.844863 8 H 3.365867 3.874340 3.505523 2.073725 2.295925 9 H 2.916152 2.897418 2.246166 2.122717 2.889446 10 C 2.477079 1.454971 2.112850 3.678917 4.464641 11 H 2.769872 2.098323 2.905628 4.053021 4.704794 12 H 3.342039 2.072674 2.271893 4.372621 5.257740 13 H 2.848923 2.120197 2.762280 4.076971 4.774040 14 S 1.687537 2.685501 3.593505 2.659175 2.688696 6 7 8 9 10 6 C 0.000000 7 H 1.099245 0.000000 8 H 1.091699 1.773294 0.000000 9 H 1.099683 1.786621 1.766182 0.000000 10 C 4.265684 4.195057 5.328821 4.247609 0.000000 11 H 4.794389 4.617707 5.809265 4.988737 1.092440 12 H 4.649438 4.417486 5.740370 4.491547 1.093472 13 H 4.803883 4.944181 5.829949 4.657774 1.095941 14 S 4.045270 4.406068 4.710987 4.515911 3.094675 11 12 13 14 11 H 0.000000 12 H 1.785355 0.000000 13 H 1.770165 1.788657 0.000000 14 S 2.942686 4.166121 3.135092 0.000000 Stoichiometry C3H8N2S Framework group C1[X(C3H8N2S)] Deg. of freedom 36 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 0.036950 -0.210989 -0.016361 2 7 0 -0.188711 1.127449 0.015809 3 1 0 0.588890 1.752742 -0.141915 4 7 0 1.346188 -0.590192 -0.071532 5 1 0 1.481225 -1.589705 -0.040449 6 6 0 2.498491 0.283331 0.040833 7 1 0 2.476121 0.878766 0.964574 8 1 0 3.399834 -0.332411 0.056623 9 1 0 2.581851 0.966636 -0.816750 10 6 0 -1.519053 1.716338 -0.002673 11 1 0 -2.118550 1.315456 0.817889 12 1 0 -1.411577 2.797834 0.117720 13 1 0 -2.043406 1.501856 -0.940830 14 16 0 -1.197192 -1.361503 0.015150 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6017562 2.3404153 1.4455532 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 0.069825918789 -0.398711084580 -0.030918598976 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 0.069825918789 -0.398711084580 -0.030918598976 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 0.069825918789 -0.398711084580 -0.030918598976 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.069825918789 -0.398711084580 -0.030918598976 0.8000000000D+00 0.1000000000D+01 Atom N2 Shell 5 S 6 bf 16 - 16 -0.356611386671 2.130568927510 0.029874983089 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 N2 Shell 6 SP 3 bf 17 - 20 -0.356611386671 2.130568927510 0.029874983089 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 N2 Shell 7 SP 1 bf 21 - 24 -0.356611386671 2.130568927510 0.029874983089 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N2 Shell 8 D 1 bf 25 - 30 -0.356611386671 2.130568927510 0.029874983089 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 1.112840615419 3.312203166669 -0.268179971821 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 1.112840615419 3.312203166669 -0.268179971821 0.1612777588D+00 0.1000000000D+01 Atom N4 Shell 11 S 6 bf 33 - 33 2.543926724871 -1.115302162968 -0.135175463572 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 N4 Shell 12 SP 3 bf 34 - 37 2.543926724871 -1.115302162968 -0.135175463572 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 N4 Shell 13 SP 1 bf 38 - 41 2.543926724871 -1.115302162968 -0.135175463572 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N4 Shell 14 D 1 bf 42 - 47 2.543926724871 -1.115302162968 -0.135175463572 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 2.799110062645 -3.004107662618 -0.076438475407 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 2.799110062645 -3.004107662618 -0.076438475407 0.1612777588D+00 0.1000000000D+01 Atom C6 Shell 17 S 6 bf 50 - 50 4.721464228162 0.535418388241 0.077164008004 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 C6 Shell 18 SP 3 bf 51 - 54 4.721464228162 0.535418388241 0.077164008004 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 C6 Shell 19 SP 1 bf 55 - 58 4.721464228162 0.535418388241 0.077164008004 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 20 D 1 bf 59 - 64 4.721464228162 0.535418388241 0.077164008004 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 4.679190949674 1.660627597521 1.822781339963 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 4.679190949674 1.660627597521 1.822781339963 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 6.424755317307 -0.628165847470 0.107001028449 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 6.424755317307 -0.628165847470 0.107001028449 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 4.878991829943 1.826677199967 -1.543433356678 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 4.878991829943 1.826677199967 -1.543433356678 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 27 S 6 bf 71 - 71 -2.870593231289 3.243408421097 -0.005051805465 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 C10 Shell 28 SP 3 bf 72 - 75 -2.870593231289 3.243408421097 -0.005051805465 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 C10 Shell 29 SP 1 bf 76 - 79 -2.870593231289 3.243408421097 -0.005051805465 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 30 D 1 bf 80 - 85 -2.870593231289 3.243408421097 -0.005051805465 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -4.003479729011 2.485851547456 1.545585941000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 -4.003479729011 2.485851547456 1.545585941000 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 33 S 3 bf 88 - 88 -2.667494559256 5.287140431970 0.222459356995 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 34 S 1 bf 89 - 89 -2.667494559256 5.287140431970 0.222459356995 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 35 S 3 bf 90 - 90 -3.861477080383 2.838097236614 -1.777911205854 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 36 S 1 bf 91 - 91 -3.861477080383 2.838097236614 -1.777911205854 0.1612777588D+00 0.1000000000D+01 Atom S14 Shell 37 S 6 bf 92 - 92 -2.262364141732 -2.572867835653 0.028629817835 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 S14 Shell 38 SP 6 bf 93 - 96 -2.262364141732 -2.572867835653 0.028629817835 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 S14 Shell 39 SP 3 bf 97 - 100 -2.262364141732 -2.572867835653 0.028629817835 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 S14 Shell 40 SP 1 bf 101 - 104 -2.262364141732 -2.572867835653 0.028629817835 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S14 Shell 41 D 1 bf 105 - 110 -2.262364141732 -2.572867835653 0.028629817835 0.6500000000D+00 0.1000000000D+01 There are 110 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. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 298.1645516776 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -626.834550892 A.U. after 14 cycles Convg = 0.5834D-08 -V/T = 2.0057 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 110 NOA= 28 NOB= 28 NVA= 82 NVB= 82 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 45 IRICut= 45 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 45 degrees of freedom in the 1st order CPHF. 42 vectors were produced by pass 0. AX will form 42 AO Fock derivatives at one time. 42 vectors were produced by pass 1. 42 vectors were produced by pass 2. 42 vectors were produced by pass 3. 42 vectors were produced by pass 4. 24 vectors were produced by pass 5. 4 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.93D-15 Conv= 1.00D-12. Inverted reduced A of dimension 238 with in-core refinement. Isotropic polarizability for W= 0.000000 64.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.80373 -14.37420 -14.36898 -10.29292 -10.24287 Alpha occ. eigenvalues -- -10.22028 -7.86619 -5.83194 -5.82532 -5.82241 Alpha occ. eigenvalues -- -0.98754 -0.91203 -0.75964 -0.70603 -0.67781 Alpha occ. eigenvalues -- -0.58626 -0.55735 -0.49758 -0.47058 -0.45828 Alpha occ. eigenvalues -- -0.44118 -0.42456 -0.40102 -0.36037 -0.34905 Alpha occ. eigenvalues -- -0.25624 -0.20253 -0.19499 Alpha virt. eigenvalues -- 0.01253 0.05557 0.07879 0.11208 0.12327 Alpha virt. eigenvalues -- 0.13213 0.14984 0.15358 0.16662 0.17995 Alpha virt. eigenvalues -- 0.19088 0.21213 0.29144 0.31591 0.35242 Alpha virt. eigenvalues -- 0.42423 0.42963 0.45497 0.49295 0.51747 Alpha virt. eigenvalues -- 0.53552 0.55203 0.56605 0.56717 0.62233 Alpha virt. eigenvalues -- 0.69572 0.73767 0.74382 0.77331 0.78383 Alpha virt. eigenvalues -- 0.79650 0.83703 0.84104 0.85733 0.86887 Alpha virt. eigenvalues -- 0.87698 0.88758 0.91121 0.92344 0.93415 Alpha virt. eigenvalues -- 0.95942 0.97076 0.99067 1.02540 1.06127 Alpha virt. eigenvalues -- 1.11961 1.23342 1.29317 1.33826 1.40335 Alpha virt. eigenvalues -- 1.42101 1.46256 1.53516 1.55158 1.61112 Alpha virt. eigenvalues -- 1.81827 1.88143 1.90519 1.98813 2.00813 Alpha virt. eigenvalues -- 2.03802 2.07657 2.09771 2.15870 2.17446 Alpha virt. eigenvalues -- 2.20986 2.22265 2.25415 2.42040 2.48232 Alpha virt. eigenvalues -- 2.51354 2.52028 2.58776 2.69736 2.85184 Alpha virt. eigenvalues -- 3.03782 3.88385 3.90654 4.00206 4.20282 Alpha virt. eigenvalues -- 4.24570 4.37563 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -88.80373 -14.37420 -14.36898 -10.29292 -10.24287 1 1 C 1S 0.00003 0.00004 0.00004 0.99290 0.00004 2 2S 0.00021 0.00022 0.00021 0.04809 -0.00016 3 2PX 0.00000 -0.00004 0.00032 0.00050 -0.00007 4 2PY -0.00003 0.00032 -0.00008 0.00049 -0.00016 5 2PZ 0.00000 0.00001 -0.00002 0.00000 -0.00001 6 3S -0.00083 -0.00049 -0.00051 -0.00932 0.00012 7 3PX -0.00063 0.00011 -0.00016 0.00181 0.00054 8 3PY -0.00061 -0.00022 0.00010 0.00149 0.00074 9 3PZ 0.00002 -0.00005 0.00004 -0.00004 0.00002 10 4XX -0.00006 0.00004 0.00012 -0.00865 0.00011 11 4YY -0.00005 0.00011 0.00005 -0.00860 0.00002 12 4ZZ 0.00003 -0.00002 -0.00002 -0.00943 -0.00008 13 4XY -0.00012 -0.00001 -0.00004 -0.00019 -0.00009 14 4XZ 0.00000 0.00000 -0.00001 -0.00004 -0.00001 15 4YZ 0.00000 0.00001 0.00000 0.00002 0.00002 16 2 N 1S -0.00001 0.99262 0.00057 -0.00019 0.00000 17 2S -0.00006 0.03481 0.00004 -0.00008 0.00003 18 2PX -0.00001 0.00008 -0.00001 0.00002 -0.00014 19 2PY 0.00003 -0.00003 0.00003 0.00024 0.00007 20 2PZ 0.00000 -0.00021 0.00000 0.00002 0.00000 21 3S 0.00058 0.00445 0.00003 0.00115 -0.00080 22 3PX 0.00033 0.00005 -0.00010 -0.00064 0.00072 23 3PY -0.00028 0.00002 0.00002 0.00090 -0.00024 24 3PZ -0.00003 0.00008 0.00000 -0.00002 0.00000 25 4XX -0.00001 -0.00845 -0.00005 -0.00016 -0.00002 26 4YY -0.00003 -0.00842 -0.00006 -0.00073 0.00000 27 4ZZ -0.00005 -0.00840 -0.00002 -0.00002 -0.00005 28 4XY -0.00005 0.00007 0.00005 0.00016 0.00002 29 4XZ 0.00000 -0.00001 0.00000 0.00001 0.00000 30 4YZ 0.00000 -0.00001 0.00000 -0.00002 0.00000 31 3 H 1S -0.00004 0.00030 0.00001 0.00005 -0.00003 32 2S -0.00002 -0.00059 0.00001 -0.00036 0.00009 33 4 N 1S -0.00002 -0.00058 0.99262 -0.00015 -0.00015 34 2S -0.00007 0.00000 0.03484 0.00006 -0.00016 35 2PX 0.00001 0.00002 0.00000 0.00024 -0.00014 36 2PY 0.00000 -0.00002 0.00005 -0.00003 -0.00006 37 2PZ 0.00000 0.00000 0.00015 -0.00001 -0.00002 38 3S 0.00068 0.00007 0.00445 0.00022 0.00299 39 3PX -0.00007 0.00007 -0.00001 0.00053 0.00079 40 3PY 0.00030 -0.00005 -0.00015 -0.00114 -0.00011 41 3PZ 0.00001 0.00001 -0.00006 -0.00008 0.00005 42 4XX -0.00006 -0.00003 -0.00850 -0.00063 -0.00057 43 4YY -0.00002 -0.00005 -0.00840 -0.00016 -0.00030 44 4ZZ -0.00007 -0.00001 -0.00841 0.00006 -0.00012 45 4XY -0.00004 0.00005 -0.00004 0.00022 -0.00029 46 4XZ 0.00000 0.00000 0.00000 0.00003 -0.00004 47 4YZ 0.00000 0.00000 -0.00001 -0.00003 -0.00004 48 5 H 1S 0.00002 0.00000 0.00031 -0.00005 -0.00023 49 2S -0.00010 -0.00004 -0.00063 -0.00059 -0.00018 50 6 C 1S 0.00000 0.00001 0.00000 -0.00008 0.99290 51 2S -0.00001 0.00003 0.00010 -0.00020 0.04952 52 2PX 0.00003 -0.00001 -0.00024 0.00004 -0.00048 53 2PY 0.00002 0.00000 -0.00020 -0.00007 -0.00025 54 2PZ 0.00000 0.00000 -0.00003 -0.00001 -0.00006 55 3S -0.00014 -0.00011 -0.00033 0.00046 -0.01506 56 3PX 0.00002 0.00005 0.00014 -0.00089 0.00036 57 3PY 0.00000 0.00003 0.00021 0.00043 0.00001 58 3PZ 0.00001 0.00002 0.00005 0.00006 0.00004 59 4XX -0.00001 -0.00001 0.00012 0.00013 -0.00904 60 4YY 0.00000 0.00001 0.00006 -0.00008 -0.00910 61 4ZZ -0.00002 0.00001 -0.00003 0.00000 -0.00915 62 4XY 0.00000 0.00000 0.00013 0.00008 0.00004 63 4XZ 0.00000 0.00000 0.00002 0.00000 0.00001 64 4YZ 0.00000 0.00000 0.00002 0.00001 0.00000 65 7 H 1S 0.00001 0.00002 -0.00001 -0.00013 -0.00003 66 2S 0.00002 -0.00002 -0.00009 -0.00008 0.00268 67 8 H 1S 0.00000 0.00001 -0.00001 0.00008 -0.00011 68 2S 0.00003 0.00000 0.00003 0.00039 0.00254 69 9 H 1S 0.00001 0.00000 0.00000 -0.00011 -0.00005 70 2S 0.00002 0.00006 -0.00008 -0.00001 0.00271 71 10 C 1S -0.00001 0.00000 0.00000 -0.00006 0.00000 72 2S 0.00001 0.00007 -0.00001 -0.00016 -0.00009 73 2PX 0.00001 0.00030 0.00000 -0.00006 0.00010 74 2PY -0.00001 -0.00012 0.00001 0.00004 -0.00003 75 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 76 3S 0.00033 -0.00034 -0.00006 -0.00033 0.00094 77 3PX 0.00000 -0.00024 -0.00001 -0.00032 0.00026 78 3PY 0.00014 0.00002 0.00000 -0.00038 -0.00019 79 3PZ 0.00003 -0.00008 0.00000 0.00000 0.00002 80 4XX -0.00002 0.00020 0.00002 0.00000 0.00005 81 4YY -0.00004 0.00002 -0.00001 0.00004 -0.00001 82 4ZZ -0.00002 -0.00003 0.00000 -0.00002 -0.00001 83 4XY 0.00001 -0.00011 0.00000 -0.00010 -0.00004 84 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 86 11 H 1S 0.00002 0.00000 0.00000 -0.00002 -0.00004 87 2S -0.00018 -0.00005 0.00000 -0.00020 -0.00012 88 12 H 1S -0.00003 -0.00001 0.00000 0.00006 -0.00002 89 2S -0.00010 0.00003 0.00001 0.00019 -0.00006 90 13 H 1S 0.00003 -0.00001 0.00000 -0.00002 -0.00003 91 2S -0.00013 -0.00011 0.00000 -0.00010 -0.00010 92 14 S 1S 0.99611 0.00000 0.00000 -0.00001 0.00000 93 2S 0.01486 0.00001 0.00000 0.00001 0.00001 94 2PX 0.00006 0.00000 0.00001 0.00002 -0.00002 95 2PY 0.00006 0.00000 0.00000 0.00001 -0.00001 96 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 3S -0.02420 0.00007 0.00007 0.00003 0.00006 98 3PX -0.00011 0.00001 -0.00001 0.00005 0.00014 99 3PY -0.00014 0.00000 0.00002 0.00010 0.00009 100 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 101 4S 0.00271 -0.00004 -0.00001 0.00345 0.00034 102 4PX 0.00001 -0.00002 -0.00001 0.00167 0.00012 103 4PY 0.00008 -0.00003 -0.00002 0.00147 0.00011 104 4PZ 0.00000 0.00001 0.00000 -0.00002 -0.00001 105 5XX 0.00849 0.00000 -0.00005 -0.00017 0.00006 106 5YY 0.00849 -0.00004 0.00000 -0.00015 0.00003 107 5ZZ 0.00849 0.00000 0.00000 -0.00008 0.00002 108 5XY -0.00001 -0.00001 -0.00001 -0.00004 0.00003 109 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.22028 -7.86619 -5.83194 -5.82532 -5.82241 1 1 C 1S 0.00001 -0.00020 -0.00014 0.00000 -0.00001 2 2S -0.00015 -0.00016 0.00113 -0.00001 -0.00021 3 2PX 0.00012 0.00003 0.00010 0.00000 0.00014 4 2PY 0.00003 0.00028 0.00022 -0.00002 0.00005 5 2PZ 0.00000 0.00000 0.00000 -0.00030 0.00000 6 3S -0.00081 0.00488 -0.00077 -0.00016 0.00321 7 3PX -0.00265 0.00553 0.01210 0.00037 0.00785 8 3PY 0.00104 0.00597 0.01238 -0.00072 -0.00934 9 3PZ 0.00012 -0.00014 -0.00033 0.00002 -0.00052 10 4XX -0.00013 -0.00052 -0.00092 0.00001 0.00014 11 4YY 0.00014 -0.00046 -0.00071 -0.00002 0.00017 12 4ZZ -0.00007 -0.00011 0.00026 -0.00003 -0.00005 13 4XY 0.00002 -0.00031 -0.00087 0.00002 -0.00007 14 4XZ 0.00001 0.00002 0.00004 0.00040 -0.00004 15 4YZ 0.00000 0.00000 0.00001 0.00040 -0.00003 16 2 N 1S -0.00013 0.00008 0.00004 -0.00002 -0.00021 17 2S -0.00007 0.00026 0.00009 -0.00008 -0.00092 18 2PX 0.00010 0.00022 0.00045 0.00003 0.00009 19 2PY -0.00009 -0.00008 -0.00003 0.00004 0.00013 20 2PZ 0.00001 -0.00003 -0.00004 -0.00013 -0.00003 21 3S 0.00229 -0.00468 -0.00513 0.00070 0.00767 22 3PX 0.00006 -0.00313 -0.00675 -0.00024 -0.00086 23 3PY 0.00100 0.00184 0.00181 -0.00059 -0.00420 24 3PZ -0.00009 0.00032 0.00044 0.00060 0.00019 25 4XX -0.00057 0.00013 0.00014 -0.00005 -0.00050 26 4YY -0.00026 0.00025 0.00023 -0.00001 -0.00005 27 4ZZ -0.00005 0.00010 -0.00005 -0.00004 -0.00055 28 4XY 0.00029 0.00017 0.00024 0.00000 0.00018 29 4XZ -0.00003 0.00002 0.00008 -0.00010 0.00000 30 4YZ -0.00001 0.00001 0.00003 -0.00002 0.00001 31 3 H 1S -0.00028 0.00044 0.00083 0.00007 0.00007 32 2S -0.00016 0.00046 0.00128 0.00025 0.00077 33 4 N 1S -0.00006 0.00011 0.00010 0.00000 0.00020 34 2S -0.00025 0.00035 0.00027 0.00000 0.00099 35 2PX 0.00003 0.00020 0.00020 -0.00004 -0.00039 36 2PY 0.00002 0.00019 0.00040 -0.00003 -0.00005 37 2PZ 0.00000 0.00000 -0.00002 -0.00018 0.00000 38 3S 0.00256 -0.00490 -0.00529 -0.00012 -0.00828 39 3PX -0.00137 -0.00079 -0.00114 0.00050 0.00749 40 3PY 0.00016 -0.00335 -0.00629 0.00033 0.00100 41 3PZ 0.00006 -0.00008 -0.00001 0.00074 -0.00015 42 4XX -0.00003 0.00037 0.00044 -0.00002 -0.00011 43 4YY -0.00012 0.00021 0.00016 0.00000 0.00041 44 4ZZ -0.00014 0.00022 0.00014 0.00000 0.00051 45 4XY -0.00006 0.00015 0.00027 0.00001 0.00000 46 4XZ -0.00001 -0.00003 -0.00004 -0.00004 0.00005 47 4YZ 0.00000 -0.00004 -0.00006 -0.00005 0.00002 48 5 H 1S -0.00010 -0.00049 -0.00064 0.00005 0.00072 49 2S 0.00008 0.00039 -0.00167 0.00002 -0.00187 50 6 C 1S -0.00001 0.00002 0.00006 0.00000 0.00000 51 2S -0.00001 0.00004 0.00020 0.00003 0.00007 52 2PX -0.00003 -0.00035 -0.00053 0.00003 0.00013 53 2PY 0.00001 -0.00021 -0.00024 0.00004 0.00023 54 2PZ 0.00000 -0.00001 -0.00002 0.00005 0.00001 55 3S 0.00020 0.00231 0.00299 -0.00050 -0.00277 56 3PX 0.00007 -0.00034 -0.00031 0.00020 0.00058 57 3PY -0.00025 -0.00036 -0.00060 0.00011 0.00107 58 3PZ -0.00004 -0.00022 -0.00038 -0.00044 0.00033 59 4XX 0.00001 0.00011 0.00018 -0.00002 0.00006 60 4YY 0.00004 0.00004 0.00005 -0.00001 -0.00017 61 4ZZ -0.00001 0.00011 0.00016 0.00001 0.00002 62 4XY 0.00000 0.00006 0.00006 -0.00002 -0.00007 63 4XZ 0.00000 0.00003 0.00005 0.00005 -0.00002 64 4YZ 0.00001 -0.00001 -0.00001 0.00000 -0.00002 65 7 H 1S 0.00002 -0.00005 -0.00002 0.00007 0.00008 66 2S 0.00005 -0.00023 -0.00029 0.00020 -0.00013 67 8 H 1S -0.00003 -0.00006 -0.00015 0.00001 0.00007 68 2S -0.00010 -0.00041 -0.00046 0.00001 0.00040 69 9 H 1S 0.00002 -0.00009 -0.00006 -0.00003 0.00011 70 2S 0.00004 -0.00035 -0.00057 -0.00014 0.00005 71 10 C 1S 0.99291 -0.00003 -0.00006 0.00001 -0.00008 72 2S 0.04957 -0.00015 -0.00019 0.00003 -0.00046 73 2PX 0.00067 -0.00020 -0.00042 -0.00004 -0.00017 74 2PY -0.00027 0.00032 0.00018 -0.00002 0.00051 75 2PZ 0.00000 0.00003 -0.00002 0.00005 0.00005 76 3S -0.01506 -0.00196 -0.00235 -0.00033 -0.00051 77 3PX -0.00030 -0.00021 -0.00125 0.00020 0.00078 78 3PY 0.00043 -0.00148 0.00031 0.00032 -0.00252 79 3PZ 0.00003 -0.00037 -0.00010 -0.00082 -0.00047 80 4XX -0.00903 -0.00008 -0.00027 0.00002 0.00000 81 4YY -0.00907 0.00002 -0.00004 0.00001 -0.00002 82 4ZZ -0.00911 -0.00002 -0.00015 -0.00001 -0.00016 83 4XY -0.00005 -0.00002 0.00011 0.00001 0.00002 84 4XZ 0.00001 -0.00001 -0.00002 -0.00002 0.00001 85 4YZ 0.00000 -0.00001 0.00002 -0.00001 0.00000 86 11 H 1S -0.00003 -0.00024 0.00018 -0.00012 -0.00039 87 2S 0.00271 0.00102 -0.00027 0.00140 0.00155 88 12 H 1S -0.00014 0.00023 0.00007 0.00000 0.00025 89 2S 0.00250 0.00101 0.00013 -0.00011 0.00151 90 13 H 1S -0.00004 -0.00025 0.00009 0.00018 -0.00041 91 2S 0.00273 0.00055 -0.00010 -0.00097 0.00090 92 14 S 1S 0.00000 -0.27974 0.00198 0.00000 -0.00003 93 2S -0.00004 1.02207 -0.00717 -0.00001 0.00017 94 2PX 0.00000 0.00465 0.71036 0.00098 -0.69037 95 2PY 0.00003 0.00430 0.68960 0.02245 0.71086 96 2PZ 0.00000 -0.00010 -0.01632 0.99094 -0.01545 97 3S -0.00004 0.07875 0.00058 0.00001 0.00027 98 3PX -0.00003 0.00189 0.02474 -0.00004 -0.02130 99 3PY -0.00025 0.00197 0.02384 0.00070 0.02168 100 3PZ 0.00001 -0.00004 -0.00058 0.02937 -0.00040 101 4S -0.00017 -0.01333 0.00856 -0.00011 -0.00148 102 4PX 0.00009 -0.00003 -0.00296 -0.00005 0.00510 103 4PY -0.00009 -0.00063 -0.00309 -0.00021 -0.00642 104 4PZ -0.00005 -0.00001 0.00008 -0.00841 0.00016 105 5XX 0.00001 -0.01710 0.00174 -0.00004 -0.00113 106 5YY -0.00018 -0.01726 0.00144 0.00005 0.00103 107 5ZZ -0.00011 -0.01773 -0.00026 -0.00001 0.00007 108 5XY -0.00005 0.00093 0.00218 0.00001 -0.00005 109 5XZ 0.00000 -0.00002 -0.00005 0.00041 0.00004 110 5YZ -0.00001 -0.00002 -0.00005 0.00036 0.00000 11 12 13 14 15 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.98754 -0.91203 -0.75964 -0.70603 -0.67781 1 1 C 1S -0.11560 0.00148 0.11348 0.02350 -0.04576 2 2S 0.23572 -0.00292 -0.24140 -0.05166 0.09557 3 2PX 0.06285 0.10860 0.00461 0.00278 -0.20265 4 2PY 0.05902 -0.11863 0.06030 -0.15734 -0.06618 5 2PZ -0.00140 -0.00355 0.00106 -0.00238 0.00935 6 3S 0.05180 -0.01061 -0.14463 -0.02207 0.10864 7 3PX -0.02109 -0.01205 0.02479 -0.00184 -0.03326 8 3PY -0.03181 -0.00282 0.01920 -0.00610 -0.01279 9 3PZ 0.00005 -0.00108 -0.00075 0.00005 0.00120 10 4XX 0.00358 0.01559 -0.00027 0.01002 -0.00364 11 4YY 0.00482 -0.01603 0.00227 -0.00887 0.00060 12 4ZZ -0.01653 0.00030 0.01292 0.00390 -0.00243 13 4XY -0.00447 -0.00215 -0.00200 -0.00688 0.01169 14 4XZ -0.00081 -0.00050 0.00098 -0.00028 0.00033 15 4YZ 0.00028 0.00001 -0.00040 -0.00003 -0.00009 16 2 N 1S -0.12817 0.13760 -0.02662 0.04426 0.03186 17 2S 0.26237 -0.28889 0.05866 -0.09605 -0.06825 18 2PX 0.01876 0.02464 -0.03422 -0.18993 -0.09080 19 2PY -0.04624 -0.00857 0.12660 0.11208 -0.08326 20 2PZ -0.01096 0.01189 -0.00448 0.01110 0.01239 21 3S 0.28045 -0.29394 0.05995 -0.12356 -0.10336 22 3PX 0.01690 0.01497 -0.01781 -0.09245 -0.05009 23 3PY -0.02903 -0.01337 0.05435 0.04780 -0.03738 24 3PZ -0.00607 0.00675 -0.00114 0.00588 0.00790 25 4XX 0.00313 -0.00537 0.00754 0.00683 -0.00331 26 4YY 0.00706 -0.00180 -0.00619 -0.00287 0.00285 27 4ZZ -0.01297 0.01205 -0.00137 0.00316 0.00238 28 4XY -0.00104 -0.00329 0.00071 -0.00754 -0.00010 29 4XZ -0.00198 0.00168 -0.00035 0.00264 0.00209 30 4YZ -0.00075 0.00158 -0.00162 -0.00006 0.00140 31 3 H 1S 0.07152 -0.08217 0.04804 -0.07325 -0.07865 32 2S -0.00104 0.00440 0.01648 -0.01501 -0.01009 33 4 N 1S -0.12588 -0.13734 -0.00265 -0.04783 0.06188 34 2S 0.25831 0.28662 0.00787 0.10358 -0.13551 35 2PX -0.04106 0.01342 0.19368 -0.01918 0.06908 36 2PY 0.02703 -0.00610 0.05060 -0.12110 0.05562 37 2PZ 0.00942 0.01038 0.00390 0.00041 0.00130 38 3S 0.26488 0.30460 -0.00817 0.13211 -0.17876 39 3PX -0.01304 0.00660 0.08600 -0.00989 0.01786 40 3PY 0.02553 0.00185 0.01811 -0.05612 0.01757 41 3PZ 0.00501 0.00622 0.00103 0.00122 0.00050 42 4XX 0.00588 0.00139 -0.00207 -0.00351 0.00932 43 4YY 0.00480 0.00644 0.00407 0.00357 -0.00440 44 4ZZ -0.01288 -0.01256 0.00066 -0.00362 0.00440 45 4XY -0.00289 0.00261 0.00773 -0.00026 0.00839 46 4XZ -0.00005 0.00061 0.00222 -0.00020 0.00056 47 4YZ 0.00052 0.00015 0.00077 -0.00123 0.00079 48 5 H 1S 0.06278 0.08755 -0.00724 0.08800 -0.06878 49 2S 0.00041 0.00177 -0.00089 0.01712 -0.01275 50 6 C 1S -0.04713 -0.06545 -0.13112 0.05503 -0.10541 51 2S 0.08822 0.12703 0.25835 -0.10750 0.21074 52 2PX -0.04595 -0.05090 -0.00744 -0.01049 0.06649 53 2PY -0.02795 -0.04502 -0.02148 -0.03792 0.03782 54 2PZ -0.00347 -0.00471 -0.00388 -0.00111 0.00426 55 3S 0.03664 0.06957 0.21794 -0.10735 0.22443 56 3PX -0.00190 0.00682 0.00281 0.00391 0.02483 57 3PY 0.00636 -0.00071 0.01148 -0.01976 0.00934 58 3PZ 0.00042 -0.00048 0.00159 -0.00161 0.00062 59 4XX 0.00500 0.00466 -0.00116 0.00108 -0.00545 60 4YY 0.00095 0.00233 0.00142 0.00286 -0.00084 61 4ZZ -0.00384 -0.00417 -0.00175 -0.00164 0.00342 62 4XY 0.00547 0.00768 0.00004 0.00457 -0.00782 63 4XZ 0.00070 0.00086 0.00023 0.00035 -0.00096 64 4YZ 0.00051 0.00075 0.00025 0.00048 -0.00069 65 7 H 1S 0.01897 0.02693 0.07910 -0.04739 0.08501 66 2S 0.00079 -0.00046 0.01340 -0.01235 0.02417 67 8 H 1S 0.01744 0.03035 0.08852 -0.03421 0.09160 68 2S 0.00655 0.00245 0.02521 -0.01379 0.02484 69 9 H 1S 0.01860 0.02693 0.08106 -0.04832 0.08635 70 2S 0.00183 -0.00207 0.01622 -0.01563 0.02339 71 10 C 1S -0.03899 0.06669 -0.06469 -0.15490 -0.02010 72 2S 0.07452 -0.12706 0.12788 0.30914 0.03759 73 2PX 0.04499 -0.06574 0.03204 -0.01010 -0.02663 74 2PY -0.02190 0.02728 0.00755 0.01539 -0.02060 75 2PZ 0.00019 -0.00058 0.00042 0.00323 0.00237 76 3S 0.03524 -0.06633 0.09880 0.26771 0.04139 77 3PX 0.00138 0.00337 -0.00101 -0.01591 -0.00951 78 3PY 0.00378 0.00246 0.00644 0.01671 -0.01151 79 3PZ -0.00006 0.00107 -0.00103 -0.00139 -0.00024 80 4XX 0.00693 -0.00849 0.00339 -0.00447 -0.00416 81 4YY -0.00042 0.00110 -0.00163 0.00037 0.00159 82 4ZZ -0.00320 0.00466 -0.00181 0.00054 0.00110 83 4XY -0.00458 0.00605 0.00033 0.00436 -0.00053 84 4XZ -0.00001 -0.00001 0.00006 0.00032 0.00001 85 4YZ -0.00002 0.00013 0.00014 -0.00015 -0.00050 86 11 H 1S 0.01488 -0.02721 0.03260 0.10531 0.02469 87 2S 0.00119 -0.00002 0.00428 0.02513 0.00678 88 12 H 1S 0.01416 -0.02933 0.04545 0.11290 0.00521 89 2S 0.00066 -0.00724 0.01019 0.02921 0.00212 90 13 H 1S 0.01454 -0.02694 0.03396 0.10383 0.02014 91 2S 0.00016 0.00123 0.00404 0.02358 0.00486 92 14 S 1S 0.00722 -0.00021 -0.02776 0.00986 0.04796 93 2S -0.03357 0.00063 0.12700 -0.04545 -0.21949 94 2PX -0.01262 -0.00366 0.03286 -0.00950 -0.03113 95 2PY -0.01188 0.00453 0.02669 -0.00418 -0.03764 96 2PZ 0.00030 0.00012 -0.00088 0.00032 0.00050 97 3S 0.05793 -0.00266 -0.25039 0.08941 0.44431 98 3PX 0.02628 0.00743 -0.07342 0.02182 0.07164 99 3PY 0.02517 -0.01058 -0.05940 0.00918 0.08653 100 3PZ -0.00061 -0.00019 0.00198 -0.00073 -0.00115 101 4S -0.00261 -0.00212 -0.05459 0.04041 0.14480 102 4PX -0.00779 0.00376 0.00481 0.00528 -0.00296 103 4PY -0.00594 -0.00494 0.00789 0.00270 0.00171 104 4PZ 0.00028 0.00000 -0.00012 -0.00024 0.00037 105 5XX 0.00425 0.00489 -0.00834 0.00426 0.00071 106 5YY 0.00378 -0.00552 -0.00200 -0.00293 0.00557 107 5ZZ -0.00488 -0.00016 0.01224 -0.00397 -0.01617 108 5XY 0.00957 -0.00059 -0.02078 0.00261 0.02386 109 5XZ -0.00026 -0.00011 0.00069 -0.00034 -0.00041 110 5YZ -0.00020 0.00003 0.00050 -0.00010 -0.00036 16 17 18 19 20 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.58626 -0.55735 -0.49758 -0.47058 -0.45828 1 1 C 1S 0.06592 -0.00582 -0.03737 0.00436 -0.00825 2 2S -0.15092 0.01291 0.08758 -0.01038 0.01968 3 2PX -0.12874 0.18728 0.06849 0.01735 -0.05788 4 2PY -0.13929 -0.20078 -0.06734 -0.02090 0.14072 5 2PZ -0.00191 -0.02028 -0.00194 0.16078 0.01262 6 3S -0.07839 0.00545 0.07089 -0.00671 0.02925 7 3PX -0.01146 0.03370 0.02202 -0.00177 0.00871 8 3PY -0.02552 -0.04052 -0.04461 -0.00023 0.02356 9 3PZ -0.00069 -0.00381 -0.00080 0.06784 0.00247 10 4XX -0.00157 0.01200 -0.00606 0.00271 -0.01511 11 4YY 0.00972 -0.01388 0.00147 -0.00175 0.01407 12 4ZZ 0.00905 -0.00004 -0.00363 0.00011 -0.00122 13 4XY 0.00472 0.01334 -0.01617 -0.00015 0.00933 14 4XZ 0.00076 -0.00076 -0.00029 0.00724 0.00260 15 4YZ -0.00121 -0.00155 0.00080 0.00375 -0.00137 16 2 N 1S -0.04696 0.02799 -0.00869 -0.00526 0.01392 17 2S 0.10525 -0.06649 0.01821 0.01275 -0.03759 18 2PX 0.06150 0.19076 -0.05885 -0.02948 0.36774 19 2PY 0.25954 0.26056 -0.00655 0.03201 -0.14823 20 2PZ -0.02394 -0.02837 0.00709 0.16163 -0.03808 21 3S 0.13918 -0.08398 0.05242 0.01447 -0.03674 22 3PX 0.02561 0.09723 -0.03743 -0.00811 0.18707 23 3PY 0.12590 0.11073 -0.01575 0.02330 -0.07223 24 3PZ -0.01190 -0.01391 0.00454 0.10500 -0.02089 25 4XX 0.00283 0.00818 -0.00252 0.00091 0.00033 26 4YY -0.00189 0.00212 0.00086 0.00047 0.00369 27 4ZZ -0.00242 0.00050 -0.00051 -0.00197 -0.00047 28 4XY 0.01512 0.00286 -0.00278 -0.00090 0.00602 29 4XZ -0.00252 -0.00289 0.00081 0.00045 -0.00241 30 4YZ -0.00379 -0.00251 0.00025 -0.00390 -0.00045 31 3 H 1S 0.15679 0.15581 -0.02526 -0.01286 0.10406 32 2S 0.06434 0.09190 -0.01073 -0.01449 0.05915 33 4 N 1S -0.01143 0.01599 0.02776 0.00061 0.01872 34 2S 0.02689 -0.03575 -0.06564 -0.00144 -0.04221 35 2PX 0.14366 -0.22965 -0.26944 -0.00447 0.08682 36 2PY -0.23077 0.15696 -0.28594 0.02545 -0.14863 37 2PZ -0.00399 -0.00558 0.00064 0.23276 0.03910 38 3S 0.01924 -0.05640 -0.08896 0.00315 -0.08543 39 3PX 0.07099 -0.11189 -0.11194 -0.00645 0.06283 40 3PY -0.12245 0.07618 -0.13996 0.01142 -0.07662 41 3PZ -0.00244 -0.00421 0.00247 0.14007 0.02364 42 4XX -0.00394 0.00369 0.00359 -0.00215 0.00053 43 4YY 0.00937 -0.00811 0.00395 -0.00186 0.00531 44 4ZZ -0.00067 0.00105 0.00072 0.00305 0.00063 45 4XY 0.00362 0.00354 -0.00383 0.00050 -0.00603 46 4XZ 0.00120 -0.00138 -0.00129 0.00109 0.00169 47 4YZ -0.00216 0.00096 -0.00164 0.00752 0.00022 48 5 H 1S 0.14083 -0.11602 0.11336 -0.01350 0.08315 49 2S 0.05332 -0.04866 0.05977 -0.00931 0.05551 50 6 C 1S 0.01093 -0.01162 -0.02102 -0.00114 0.00771 51 2S -0.02179 0.01824 0.03707 0.00234 -0.01758 52 2PX 0.03606 -0.00988 0.32382 -0.05526 0.11045 53 2PY -0.06441 0.15541 0.15673 -0.00641 -0.10417 54 2PZ -0.00349 0.00346 0.04627 0.34448 0.08365 55 3S -0.02334 0.04800 0.06359 0.00401 -0.02851 56 3PX 0.00637 -0.01934 0.12464 -0.02285 0.03363 57 3PY -0.02425 0.06495 0.05316 -0.00080 -0.04202 58 3PZ -0.00140 0.00081 0.01791 0.14669 0.03754 59 4XX -0.00322 -0.00136 -0.01118 0.00089 0.00048 60 4YY 0.00677 -0.00683 0.00200 -0.00183 0.00375 61 4ZZ -0.00271 0.00717 0.01161 0.00080 -0.00476 62 4XY 0.00012 -0.00473 -0.02244 0.00164 -0.00717 63 4XZ 0.00015 -0.00072 -0.00368 -0.00599 -0.00108 64 4YZ 0.00035 -0.00138 -0.00152 0.01398 0.00363 65 7 H 1S -0.02512 0.05484 0.08611 0.16869 0.00306 66 2S -0.00915 0.02789 0.05895 0.13157 0.00752 67 8 H 1S 0.02302 -0.03769 0.12606 -0.02110 0.08586 68 2S 0.01701 -0.02028 0.08389 -0.01589 0.07747 69 9 H 1S -0.02284 0.05919 0.06937 -0.16240 -0.07685 70 2S -0.00602 0.03295 0.04674 -0.12941 -0.05082 71 10 C 1S 0.05844 -0.02176 0.00301 0.00309 -0.01418 72 2S -0.11792 0.04381 -0.00362 -0.00517 0.02004 73 2PX 0.13176 -0.03345 0.04448 0.04365 -0.30698 74 2PY 0.00725 0.13768 -0.01869 0.00070 0.15203 75 2PZ -0.00456 -0.01026 0.00391 0.13792 -0.04950 76 3S -0.14340 0.05887 -0.01890 -0.00932 0.06018 77 3PX 0.03978 -0.00018 0.01370 0.01605 -0.11025 78 3PY -0.00576 0.05299 0.00101 -0.00188 0.05126 79 3PZ -0.00380 -0.00448 0.00146 0.05500 -0.02172 80 4XX 0.01298 -0.00165 0.00236 0.00243 -0.01818 81 4YY -0.00409 0.00088 -0.00095 0.00111 0.00706 82 4ZZ -0.00763 0.00054 -0.00190 -0.00360 0.01317 83 4XY -0.00294 0.01213 -0.00267 -0.00080 0.01572 84 4XZ 0.00003 0.00013 0.00013 -0.00085 0.00048 85 4YZ 0.00093 0.00193 -0.00009 -0.00480 0.00183 86 11 H 1S -0.08096 0.00139 -0.01238 0.04057 0.05890 87 2S -0.03092 0.00265 -0.00678 0.02818 0.04026 88 12 H 1S -0.03987 0.08533 -0.01130 0.00806 0.08750 89 2S -0.00710 0.04644 -0.00973 0.00844 0.06971 90 13 H 1S -0.07357 0.01853 -0.01477 -0.07938 0.10491 91 2S -0.03130 0.01004 -0.00798 -0.05562 0.07182 92 14 S 1S 0.03145 0.01468 -0.02667 0.00145 0.00450 93 2S -0.14438 -0.06746 0.12238 -0.00668 -0.02078 94 2PX -0.01026 -0.01285 -0.02564 -0.00010 0.00984 95 2PY -0.00006 0.01277 -0.00551 0.00216 0.00243 96 2PZ 0.00068 0.00156 0.00075 -0.01814 -0.00091 97 3S 0.29879 0.14032 -0.25948 0.01418 0.04396 98 3PX 0.02427 0.03131 0.05872 0.00016 -0.02336 99 3PY 0.00077 -0.02995 0.01144 -0.00551 -0.00477 100 3PZ -0.00164 -0.00373 -0.00175 0.04331 0.00218 101 4S 0.13298 0.06301 -0.14369 0.00642 0.03013 102 4PX 0.00682 0.00573 0.01181 0.00076 -0.00684 103 4PY -0.00220 -0.00717 -0.00114 -0.00247 0.00071 104 4PZ -0.00032 -0.00133 -0.00031 0.01553 0.00062 105 5XX 0.00019 0.00952 0.01080 0.00086 -0.00529 106 5YY -0.00534 -0.01265 -0.00107 -0.00141 0.00275 107 5ZZ -0.00648 -0.00190 -0.00063 -0.00025 0.00087 108 5XY 0.00467 0.00263 0.00240 -0.00022 -0.00191 109 5XZ -0.00042 -0.00096 -0.00034 0.00762 0.00087 110 5YZ -0.00030 -0.00072 -0.00007 0.00752 0.00013 21 22 23 24 25 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.44118 -0.42456 -0.40102 -0.36037 -0.34905 1 1 C 1S -0.00243 0.03611 -0.01980 -0.00100 -0.05375 2 2S 0.00619 -0.08258 0.04470 0.00279 0.11542 3 2PX -0.00298 -0.05409 -0.15323 0.02307 -0.25207 4 2PY 0.02481 0.04414 0.08596 -0.02423 -0.24183 5 2PZ 0.08918 0.01185 0.01208 0.33124 0.00362 6 3S 0.00882 -0.12183 0.08218 0.00022 0.24452 7 3PX -0.00057 -0.00631 -0.03770 0.00783 -0.07991 8 3PY 0.00516 0.00088 0.02788 -0.01017 -0.05850 9 3PZ 0.04082 0.00400 0.00246 0.17617 0.00181 10 4XX -0.00351 -0.00250 -0.00865 0.00053 -0.00015 11 4YY 0.00244 0.00825 0.00697 -0.00029 -0.00323 12 4ZZ 0.00026 0.00279 -0.00088 -0.00023 0.00099 13 4XY 0.00245 -0.00395 -0.00123 0.00046 0.01541 14 4XZ -0.00508 0.00013 0.00072 0.00656 0.00094 15 4YZ 0.00896 0.00066 0.00023 0.00223 -0.00174 16 2 N 1S -0.00168 -0.00348 0.00603 -0.00431 0.01799 17 2S 0.00370 0.00462 -0.00917 0.00956 -0.04237 18 2PX 0.07932 0.05925 -0.03366 0.01356 0.07056 19 2PY -0.02158 -0.03844 -0.13770 0.02023 0.12416 20 2PZ 0.22734 0.00888 0.00249 0.19418 -0.02073 21 3S 0.00191 0.02581 -0.04945 0.01857 -0.10174 22 3PX 0.04491 0.03028 -0.02982 0.00892 0.01045 23 3PY -0.00739 -0.04563 -0.06379 0.01198 0.08077 24 3PZ 0.13908 0.00746 0.00486 0.13949 -0.01177 25 4XX 0.00061 0.00619 -0.01154 0.00120 0.00184 26 4YY 0.00299 -0.00842 0.01124 0.00028 0.00365 27 4ZZ -0.00269 -0.00030 0.00089 -0.00209 0.00084 28 4XY 0.00000 0.00716 -0.00837 -0.00004 0.01616 29 4XZ -0.00814 -0.00097 0.00286 0.00911 -0.00172 30 4YZ 0.00015 -0.00022 0.00138 -0.01328 -0.00159 31 3 H 1S 0.01258 0.04119 -0.07404 0.00196 0.09623 32 2S 0.01025 0.05501 -0.03307 0.00099 0.10599 33 4 N 1S 0.00307 -0.00448 0.00433 0.00422 0.01386 34 2S -0.00730 0.00851 -0.01071 -0.00927 -0.02874 35 2PX 0.01154 0.04033 0.10547 -0.00895 0.12220 36 2PY -0.02855 -0.17219 -0.10196 0.00083 0.03607 37 2PZ -0.05051 -0.00262 0.00060 0.24951 0.01232 38 3S -0.01320 0.02031 -0.01975 -0.01684 -0.08251 39 3PX 0.00640 0.02394 0.05932 -0.00842 0.05305 40 3PY -0.01514 -0.09852 -0.06415 -0.00183 -0.01489 41 3PZ -0.03068 -0.00106 0.00174 0.18304 0.00690 42 4XX 0.00067 -0.01609 -0.00781 -0.00002 0.00833 43 4YY 0.00141 0.01774 0.01107 -0.00130 -0.00523 44 4ZZ -0.00096 -0.00001 0.00041 0.00188 0.00166 45 4XY -0.00105 0.00176 0.00138 0.00074 0.01018 46 4XZ -0.00606 -0.00050 -0.00003 -0.01482 0.00061 47 4YZ -0.00250 -0.00082 -0.00037 -0.00030 -0.00018 48 5 H 1S 0.01566 0.12495 0.07659 -0.00243 -0.03849 49 2S 0.01157 0.07766 0.05106 -0.00313 -0.04436 50 6 C 1S 0.00269 0.00417 -0.00221 0.00074 -0.00815 51 2S -0.00630 -0.01338 0.00557 -0.00172 0.01981 52 2PX 0.03948 -0.15683 -0.12829 0.01427 -0.09690 53 2PY -0.00570 0.31207 0.16436 -0.00431 -0.06173 54 2PZ -0.20769 -0.00045 -0.00623 -0.18232 -0.00532 55 3S -0.00819 -0.00355 0.00977 -0.00443 0.05279 56 3PX 0.01188 -0.09082 -0.05676 0.00362 -0.05697 57 3PY -0.00218 0.15593 0.07769 -0.00169 -0.03904 58 3PZ -0.09700 -0.00007 -0.00329 -0.09286 -0.00444 59 4XX 0.00007 -0.01914 -0.01239 0.00195 -0.00003 60 4YY 0.00158 0.00414 0.00387 0.00112 0.00106 61 4ZZ -0.00159 0.01521 0.00866 -0.00301 -0.00287 62 4XY -0.00114 0.01013 0.00929 0.00106 0.00464 63 4XZ 0.00048 -0.00170 -0.00085 -0.00852 0.00061 64 4YZ -0.01026 -0.00080 -0.00027 -0.01693 0.00049 65 7 H 1S -0.11094 0.10881 0.06123 -0.11756 -0.01361 66 2S -0.07887 0.08958 0.05114 -0.10076 -0.01415 67 8 H 1S 0.01805 -0.20589 -0.13554 0.00767 -0.02608 68 2S 0.01798 -0.15739 -0.12054 0.00886 -0.03203 69 9 H 1S 0.09799 0.11766 0.06902 0.10706 -0.01616 70 2S 0.07503 0.09996 0.05748 0.09659 -0.01545 71 10 C 1S -0.00011 -0.00246 0.00496 -0.00027 0.00369 72 2S -0.00092 0.00369 -0.01325 0.00078 -0.01057 73 2PX -0.04230 -0.15331 0.12954 -0.00595 -0.07780 74 2PY 0.06518 -0.18995 0.34166 -0.01639 -0.04313 75 2PZ 0.35701 0.01620 -0.04397 -0.22174 0.02077 76 3S 0.00456 0.01928 -0.02298 0.00185 -0.02062 77 3PX -0.01579 -0.06846 0.06304 -0.00005 -0.04286 78 3PY 0.02117 -0.08230 0.14235 -0.00243 -0.02210 79 3PZ 0.16627 0.01127 -0.02710 -0.11916 0.01090 80 4XX -0.00299 0.00021 -0.00952 0.00036 0.00109 81 4YY 0.00703 -0.01080 0.02292 -0.00455 -0.00503 82 4ZZ -0.00322 0.01103 -0.01339 0.00407 0.00400 83 4XY 0.00537 0.00206 -0.00190 -0.00093 0.00505 84 4XZ -0.00819 -0.00212 0.00444 0.01721 -0.00242 85 4YZ -0.01048 -0.00389 0.00649 0.00188 -0.00143 86 11 H 1S 0.15543 0.10298 -0.15071 -0.10678 0.04800 87 2S 0.10692 0.07228 -0.11358 -0.08223 0.03957 88 12 H 1S 0.06252 -0.12528 0.22790 -0.03080 -0.03926 89 2S 0.05275 -0.10774 0.20826 -0.03166 -0.03369 90 13 H 1S -0.17233 0.06112 -0.06394 0.13624 0.01482 91 2S -0.12225 0.04555 -0.05126 0.11222 0.01232 92 14 S 1S 0.00094 0.00356 -0.00649 -0.00058 -0.03233 93 2S -0.00433 -0.01757 0.03118 0.00268 0.15339 94 2PX 0.00116 0.01832 -0.01989 -0.00678 -0.13226 95 2PY 0.00146 0.00619 -0.02163 0.00103 -0.13032 96 2PZ -0.01428 -0.00214 0.00039 -0.05761 0.00336 97 3S 0.00951 0.03170 -0.06052 -0.00585 -0.31237 98 3PX -0.00280 -0.04501 0.04840 0.01684 0.33005 99 3PY -0.00359 -0.01429 0.05329 -0.00269 0.32457 100 3PZ 0.03443 0.00519 -0.00085 0.14262 -0.00845 101 4S 0.00390 0.04746 -0.06477 -0.00545 -0.30779 102 4PX -0.00091 -0.00563 0.01301 0.00545 0.08512 103 4PY -0.00221 0.00600 0.00266 -0.00143 0.08877 104 4PZ 0.01531 0.00220 -0.00075 0.05916 -0.00193 105 5XX -0.00040 -0.00577 -0.00073 0.00287 0.02094 106 5YY -0.00022 0.00197 0.00735 -0.00141 0.01664 107 5ZZ 0.00005 0.00085 -0.00250 -0.00118 -0.01859 108 5XY -0.00031 -0.00797 0.01035 0.00109 0.04303 109 5XZ 0.00354 0.00064 0.00049 0.02046 -0.00117 110 5YZ 0.00666 0.00091 -0.00029 0.01670 -0.00122 26 27 28 29 30 (A)--O (A)--O (A)--O (A)--V (A)--V EIGENVALUES -- -0.25624 -0.20253 -0.19499 0.01253 0.05557 1 1 C 1S 0.00242 -0.00017 -0.00068 -0.00069 0.00402 2 2S -0.00816 -0.00011 0.00044 0.00182 0.00820 3 2PX -0.01262 -0.00236 -0.00087 0.00999 0.00989 4 2PY -0.01778 0.00549 0.00691 0.00368 -0.06445 5 2PZ 0.00660 0.09416 -0.00718 0.53021 0.02041 6 3S 0.01896 0.00360 0.05122 0.00122 -0.09586 7 3PX 0.00051 -0.00918 -0.08637 0.02335 -0.10208 8 3PY 0.00403 0.01760 0.11037 -0.00882 -0.15117 9 3PZ 0.00073 0.10590 -0.00807 0.60363 0.04273 10 4XX -0.00125 0.00346 0.02727 0.00081 -0.00995 11 4YY 0.00027 -0.00476 -0.02512 -0.00123 0.01111 12 4ZZ 0.00265 0.00106 -0.00051 0.00001 -0.00192 13 4XY 0.00338 -0.00128 -0.00442 -0.00065 0.00368 14 4XZ -0.01987 -0.02464 0.00294 -0.00453 0.00102 15 4YZ 0.02638 -0.01908 0.00361 -0.00466 -0.00110 16 2 N 1S -0.00852 0.00791 0.02116 0.01128 -0.08115 17 2S 0.01872 -0.01660 -0.03955 -0.02067 0.13841 18 2PX 0.03313 -0.01197 0.01101 -0.02380 0.13551 19 2PY 0.02533 0.00469 0.07104 -0.02205 0.11420 20 2PZ 0.43266 -0.17410 0.04078 -0.25890 -0.04813 21 3S 0.03312 -0.05895 -0.22255 -0.10523 1.06755 22 3PX 0.03005 -0.02020 0.00883 -0.04848 0.31618 23 3PY 0.02953 0.00208 0.09380 -0.04025 0.23803 24 3PZ 0.36793 -0.16814 0.04466 -0.31605 -0.10615 25 4XX 0.00150 -0.00027 0.00269 0.00137 -0.01518 26 4YY 0.00027 0.00126 0.00700 0.00224 -0.00844 27 4ZZ -0.00393 0.00210 0.00183 0.00246 -0.01691 28 4XY 0.00104 0.00066 0.00419 -0.00032 -0.00203 29 4XZ 0.00644 -0.00400 0.00078 0.00195 -0.00196 30 4YZ -0.00183 -0.00426 -0.00038 -0.02814 -0.00292 31 3 H 1S -0.01013 0.01201 0.02924 0.02593 -0.07707 32 2S -0.01542 0.02860 0.06026 0.10497 -1.08511 33 4 N 1S -0.00466 -0.00877 -0.02621 -0.00770 -0.02409 34 2S 0.01154 0.01752 0.05316 0.01269 0.04708 35 2PX 0.01067 -0.01149 -0.07732 0.00718 0.04027 36 2PY 0.01031 0.00203 -0.02492 0.00821 -0.08658 37 2PZ -0.41318 -0.22743 0.04027 -0.23844 -0.00586 38 3S 0.00894 0.06447 0.23571 0.07180 0.33133 39 3PX 0.00745 -0.00320 -0.04096 0.01867 -0.05202 40 3PY -0.00356 0.00996 -0.01656 0.01526 -0.17215 41 3PZ -0.34069 -0.21370 0.04110 -0.30176 0.00573 42 4XX 0.00133 -0.00149 -0.00719 -0.00293 0.00761 43 4YY 0.00050 -0.00036 -0.00196 -0.00133 -0.00660 44 4ZZ -0.00200 -0.00178 -0.00193 -0.00076 -0.00846 45 4XY 0.00033 -0.00112 -0.00494 -0.00023 0.00497 46 4XZ 0.00276 -0.00273 0.00006 -0.02642 -0.00225 47 4YZ 0.00525 -0.00062 0.00001 0.00894 0.00083 48 5 H 1S -0.01011 -0.00228 0.00917 -0.01053 -0.03015 49 2S -0.01094 -0.00855 -0.05433 -0.02313 -0.43156 50 6 C 1S 0.00142 0.00338 0.01141 0.00887 -0.08829 51 2S -0.00482 -0.00627 -0.02198 -0.01622 0.10906 52 2PX 0.00265 0.01421 0.05318 0.01909 0.10472 53 2PY -0.00539 0.00961 0.02932 0.00958 0.06513 54 2PZ 0.07018 0.04360 -0.00255 -0.02924 -0.02746 55 3S 0.00419 -0.02243 -0.08702 -0.08810 1.32727 56 3PX -0.01029 0.02044 0.04694 0.03467 0.29741 57 3PY -0.00023 0.00505 0.02892 0.01025 0.13479 58 3PZ 0.00243 0.01142 0.00406 -0.14022 -0.08340 59 4XX -0.00078 -0.00062 0.00163 0.00049 -0.01414 60 4YY -0.00184 -0.00088 -0.00007 -0.00121 -0.00920 61 4ZZ 0.00266 0.00229 0.00033 0.00254 -0.00167 62 4XY -0.00213 -0.00153 -0.00162 -0.00145 0.01561 63 4XZ 0.01255 0.00835 -0.00171 0.00982 -0.00144 64 4YZ 0.01870 0.01079 -0.00222 0.01625 0.00189 65 7 H 1S 0.07618 0.05004 -0.00661 0.05447 0.01546 66 2S 0.14214 0.06874 0.00078 0.24503 -0.41356 67 8 H 1S 0.00385 0.00268 0.01269 0.00466 -0.07223 68 2S 0.01109 0.00227 0.02962 0.02302 -0.77739 69 9 H 1S -0.08076 -0.04617 0.01177 -0.05495 0.00568 70 2S -0.13957 -0.06130 0.02731 -0.19067 -0.62037 71 10 C 1S 0.00210 0.00137 0.01233 -0.00458 -0.00424 72 2S -0.00467 -0.00237 -0.02982 0.00954 -0.00389 73 2PX -0.01433 0.01173 0.03139 0.01089 -0.07311 74 2PY -0.00148 0.00667 0.02910 -0.01163 0.11833 75 2PZ -0.12619 -0.00007 -0.01027 -0.01366 0.00052 76 3S -0.00551 -0.01671 -0.06804 0.02902 0.20423 77 3PX -0.00436 0.01146 0.03286 0.00927 -0.18402 78 3PY -0.00219 0.00655 -0.03781 -0.00379 0.24956 79 3PZ -0.06181 -0.01524 -0.01451 -0.10297 0.02159 80 4XX 0.00033 -0.00049 -0.00158 -0.00112 0.00816 81 4YY -0.00344 0.00187 0.00548 0.00194 -0.00845 82 4ZZ 0.00371 -0.00152 -0.00344 -0.00199 -0.00188 83 4XY -0.00012 0.00039 0.00272 0.00074 -0.00309 84 4XZ 0.02443 -0.00789 0.00261 -0.01895 -0.00200 85 4YZ -0.00228 0.00001 0.00064 0.00050 0.00074 86 11 H 1S -0.08818 0.01642 -0.02685 0.04537 0.01072 87 2S -0.09961 0.06149 -0.00387 0.15834 -0.00680 88 12 H 1S -0.02090 0.00857 0.02179 0.00839 -0.02555 89 2S -0.02271 0.01221 0.07402 0.02261 -0.39190 90 13 H 1S 0.11205 -0.02693 -0.00993 -0.05596 0.00232 91 2S 0.13332 -0.06043 0.01324 -0.21441 -0.05680 92 14 S 1S -0.00032 0.00001 0.00029 -0.00015 0.00397 93 2S 0.00180 0.00001 -0.00067 0.00089 -0.01277 94 2PX -0.00862 0.02309 0.17596 0.00096 0.00566 95 2PY -0.00422 -0.02978 -0.18115 0.00407 -0.01508 96 2PZ 0.01199 -0.22720 0.03307 0.11120 0.00367 97 3S -0.00241 0.00019 0.00532 -0.00112 0.06216 98 3PX 0.02237 -0.05980 -0.45665 -0.00271 -0.01491 99 3PY 0.01081 0.07728 0.46977 -0.01039 0.03539 100 3PZ -0.02971 0.58881 -0.08585 -0.29696 -0.00991 101 4S -0.00560 0.00087 -0.00805 -0.00350 -0.11362 102 4PX 0.00997 -0.03612 -0.28864 -0.00605 -0.08464 103 4PY 0.00397 0.04789 0.28909 -0.01095 0.01009 104 4PZ -0.02475 0.36640 -0.05497 -0.36034 -0.01494 105 5XX 0.00098 -0.00279 -0.01775 0.00107 0.01601 106 5YY -0.00034 0.00358 0.01722 0.00195 -0.01645 107 5ZZ -0.00024 -0.00066 0.00086 -0.00254 0.00108 108 5XY 0.00200 0.00080 0.00114 0.00134 0.01110 109 5XZ -0.00370 0.01869 -0.00202 0.04854 0.00186 110 5YZ 0.00158 0.01903 -0.00255 0.04834 0.00182 31 32 33 34 35 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.07879 0.11208 0.12327 0.13213 0.14984 1 1 C 1S 0.04277 0.02120 -0.07451 0.06860 -0.01156 2 2S -0.07386 -0.02705 0.15644 -0.09183 0.02364 3 2PX 0.12892 0.00235 -0.13902 -0.02468 0.07575 4 2PY 0.07869 0.02559 -0.15707 0.12400 0.04107 5 2PZ 0.00734 0.01591 0.00706 0.00971 0.09818 6 3S -0.55472 -0.31937 0.86877 -0.92774 -0.00321 7 3PX 0.16368 0.00597 -0.46301 -0.24687 0.24782 8 3PY 0.20577 0.13448 -0.41791 0.04637 0.12290 9 3PZ 0.01960 0.00962 0.01670 -0.00445 0.13083 10 4XX 0.00748 0.00514 -0.00953 0.02849 -0.00822 11 4YY 0.00825 0.00326 -0.00809 0.00071 -0.00134 12 4ZZ 0.00380 0.00125 -0.00498 -0.00362 0.00520 13 4XY 0.02043 -0.01012 -0.00807 0.00465 0.00479 14 4XZ 0.00060 -0.00163 -0.00104 -0.00266 -0.01073 15 4YZ -0.00144 0.00083 0.00173 0.00159 0.00534 16 2 N 1S -0.00959 0.01582 0.01927 0.02055 0.02702 17 2S 0.00957 -0.02847 -0.03183 -0.00962 -0.03310 18 2PX 0.08967 -0.05104 -0.06373 0.00442 0.03545 19 2PY 0.05558 -0.06561 -0.00327 -0.09131 -0.02482 20 2PZ -0.02596 0.01416 0.01826 0.03275 0.03293 21 3S 0.18409 -0.25278 -0.16875 -0.32864 -0.44927 22 3PX 0.30515 -0.21786 0.00635 0.18961 -0.00632 23 3PY 0.09894 -0.05806 -0.07693 -0.26454 -0.11262 24 3PZ -0.05644 0.03239 0.02855 0.03703 -0.03563 25 4XX 0.00975 0.00105 0.00693 0.02449 0.00314 26 4YY -0.01275 0.00194 0.01069 0.00743 0.00883 27 4ZZ -0.00521 0.00420 -0.00236 -0.00207 0.00943 28 4XY -0.01635 0.01385 0.00618 0.00469 -0.01027 29 4XZ -0.00026 -0.00023 -0.00012 -0.00217 -0.00612 30 4YZ -0.00009 -0.00068 -0.00108 0.00012 -0.00873 31 3 H 1S -0.06849 0.04692 0.06820 0.07062 0.00875 32 2S -0.66231 0.45868 0.30217 0.35477 0.22223 33 4 N 1S 0.06477 0.00625 0.05491 -0.08555 0.04080 34 2S -0.10767 0.01016 -0.08634 0.13151 -0.06163 35 2PX -0.06493 -0.06891 -0.07724 0.02269 -0.02156 36 2PY 0.16501 0.00685 -0.04664 0.00448 -0.00632 37 2PZ -0.00975 -0.00853 -0.01848 -0.00203 -0.11803 38 3S -0.86315 -0.12552 -0.69556 1.33869 -0.65425 39 3PX -0.15773 -0.21430 -0.24770 0.08999 -0.11983 40 3PY 0.33352 -0.07406 -0.08910 0.07522 -0.03808 41 3PZ -0.01768 -0.01797 -0.04495 0.00147 -0.30875 42 4XX -0.00290 0.00353 0.01800 -0.02911 0.01112 43 4YY 0.03000 0.01352 0.01335 0.00286 0.00008 44 4ZZ 0.01034 -0.00034 0.00413 -0.02305 0.01234 45 4XY -0.00621 0.01018 0.00658 -0.00459 -0.00276 46 4XZ -0.00230 0.00014 0.00008 0.00393 0.01102 47 4YZ 0.00168 0.00077 0.00086 0.00116 0.00414 48 5 H 1S 0.12668 0.02897 0.04445 -0.00889 0.01707 49 2S 1.06933 0.07920 0.34813 -0.50461 0.23949 50 6 C 1S -0.01731 -0.09584 -0.06810 0.01461 -0.04337 51 2S 0.00731 0.13181 0.09080 -0.03071 0.05237 52 2PX -0.12406 0.03625 -0.16267 0.10337 0.06552 53 2PY 0.14541 0.09596 0.05711 0.15810 -0.14661 54 2PZ -0.03029 0.01644 0.00258 0.10021 0.36706 55 3S 0.21885 1.61786 0.99584 -0.08209 0.76763 56 3PX -0.40711 0.05832 -0.58740 0.26565 0.07879 57 3PY 0.29140 0.32157 0.18188 0.71784 -0.54794 58 3PZ -0.08130 0.03663 0.00277 0.30130 1.10664 59 4XX 0.00593 0.00237 -0.00731 0.01600 -0.00806 60 4YY -0.00993 -0.00527 0.00021 -0.00055 -0.00064 61 4ZZ -0.00402 -0.01339 -0.00690 -0.01782 0.00322 62 4XY -0.00998 -0.00718 -0.01810 0.00334 -0.00422 63 4XZ -0.00020 0.00183 0.00036 0.00389 0.00739 64 4YZ -0.00001 -0.00020 -0.00020 -0.00179 -0.00996 65 7 H 1S -0.01835 -0.05027 -0.02825 -0.07113 -0.04716 66 2S -0.27108 -0.93669 -0.62201 -0.75244 -1.21349 67 8 H 1S 0.04427 0.03187 0.05161 0.05424 -0.03028 68 2S 0.63197 -0.40948 0.36038 0.34622 -0.87909 69 9 H 1S -0.02698 -0.04937 -0.03168 -0.04194 0.07226 70 2S -0.43130 -0.90413 -0.57806 -0.18893 1.29305 71 10 C 1S -0.02906 0.09127 -0.05692 -0.08126 -0.03028 72 2S 0.04577 -0.12194 0.07329 0.10115 0.04227 73 2PX 0.08020 0.04349 -0.08879 -0.09927 0.06890 74 2PY 0.04328 -0.16833 0.01113 -0.09065 0.05907 75 2PZ -0.00452 -0.00271 -0.00893 -0.01256 -0.01853 76 3S 0.44863 -1.49655 0.94526 1.41218 0.43114 77 3PX 0.12839 0.17206 -0.24193 -0.23018 0.25359 78 3PY 0.06592 -0.40417 -0.02453 -0.35935 0.20575 79 3PZ 0.00760 -0.02574 -0.04220 -0.02993 -0.03538 80 4XX -0.00214 -0.00063 -0.00066 -0.01053 -0.00539 81 4YY -0.00143 0.01362 -0.00501 0.00526 -0.00287 82 4ZZ -0.00093 0.00609 -0.00688 -0.01127 0.00251 83 4XY 0.00268 0.00190 -0.00391 -0.00290 0.00668 84 4XZ -0.00116 0.00082 0.00071 0.00269 0.00033 85 4YZ 0.00085 0.00016 -0.00103 0.00044 -0.00346 86 11 H 1S -0.00217 0.01159 -0.02228 -0.05014 0.01430 87 2S -0.03956 0.46232 -0.46861 -0.89897 0.12564 88 12 H 1S -0.00083 0.04564 -0.01140 0.03825 -0.01856 89 2S -0.30952 1.15991 -0.32646 -0.01008 -0.49385 90 13 H 1S -0.00779 0.01390 -0.01921 -0.03354 0.00438 91 2S -0.08392 0.51870 -0.53561 -0.85172 -0.05177 92 14 S 1S 0.00698 -0.00641 -0.01382 0.01762 -0.00088 93 2S -0.03969 0.01317 0.07799 -0.06588 -0.00325 94 2PX -0.03026 -0.01601 0.08916 -0.04719 0.00745 95 2PY -0.08259 0.01446 0.04676 -0.03311 -0.01297 96 2PZ 0.00357 0.00017 -0.00277 -0.00192 0.00844 97 3S 0.05382 -0.12302 -0.11056 0.24795 -0.03372 98 3PX 0.08414 0.04712 -0.24933 0.11774 -0.02028 99 3PY 0.23202 -0.03770 -0.12505 0.09269 0.03865 100 3PZ -0.01015 0.00120 0.00753 0.00634 -0.02093 101 4S 0.38534 0.24318 -0.79922 0.05714 0.22782 102 4PX 0.31954 0.14942 -0.73339 0.35469 0.10746 103 4PY 0.38958 0.04915 -0.64048 0.15427 0.16091 104 4PZ -0.01723 -0.01526 0.02027 -0.00270 -0.06467 105 5XX -0.00370 -0.01305 0.04399 -0.04059 0.00422 106 5YY -0.02299 0.00686 0.01824 0.02135 -0.01487 107 5ZZ 0.01949 -0.00423 -0.04768 0.02450 0.00728 108 5XY -0.05142 -0.02656 0.08120 -0.03271 -0.01334 109 5XZ 0.00242 0.00126 -0.00252 0.00331 0.00917 110 5YZ 0.00234 0.00296 -0.00225 -0.00096 0.01704 36 37 38 39 40 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.15358 0.16662 0.17995 0.19088 0.21213 1 1 C 1S -0.00576 0.04319 0.00260 -0.04421 -0.05100 2 2S 0.00072 -0.07632 -0.00008 0.09310 0.07571 3 2PX -0.15141 0.04252 -0.01398 -0.12080 0.01933 4 2PY -0.02399 -0.15345 0.00561 0.06154 -0.07041 5 2PZ 0.06291 0.03949 -0.10551 -0.00127 0.01667 6 3S 0.24818 -0.49848 -0.03366 0.72179 0.91683 7 3PX -0.27636 0.05792 -0.01369 -0.61948 -0.10594 8 3PY -0.16094 -0.30563 -0.04210 0.19375 -0.32184 9 3PZ 0.08010 0.07115 -0.14578 0.01713 0.01725 10 4XX 0.00616 -0.00027 0.00082 0.01476 -0.01359 11 4YY -0.00884 0.01761 0.00034 -0.02637 0.00309 12 4ZZ -0.00265 -0.00558 0.00012 0.00200 0.00014 13 4XY -0.00102 -0.01341 -0.00011 0.00961 0.02383 14 4XZ -0.00585 -0.00340 0.00233 -0.00029 0.00137 15 4YZ 0.00056 0.00057 0.01434 -0.00215 -0.00089 16 2 N 1S -0.03624 -0.10072 -0.00781 0.01553 0.03919 17 2S 0.03866 0.16187 0.01299 -0.01631 -0.06726 18 2PX -0.06894 -0.08008 0.00248 -0.02692 0.35127 19 2PY 0.08642 0.04105 0.00518 0.17400 0.04445 20 2PZ -0.00911 -0.02264 0.11245 0.01243 -0.02086 21 3S 0.63012 1.57548 0.12724 -0.24638 -0.53526 22 3PX -0.18820 -0.24395 -0.04324 -0.05950 1.12331 23 3PY 0.13281 0.18694 -0.00436 0.49972 0.05025 24 3PZ -0.08371 -0.07306 0.31477 0.01493 -0.05856 25 4XX -0.02220 -0.00250 -0.00339 -0.00466 0.01900 26 4YY -0.00012 -0.02965 0.00347 0.02221 -0.00159 27 4ZZ -0.00824 -0.02299 -0.00346 -0.00037 0.00248 28 4XY 0.00165 0.01466 -0.00035 0.00985 -0.01074 29 4XZ -0.00415 -0.00025 0.01399 -0.00089 0.00016 30 4YZ -0.00467 -0.00228 -0.01050 -0.00087 0.00108 31 3 H 1S -0.02509 -0.03191 -0.01598 0.02590 -0.05453 32 2S -0.26175 -0.56939 -0.01231 -0.04583 -1.04511 33 4 N 1S -0.05795 0.01573 -0.00657 -0.02747 0.00902 34 2S 0.09091 -0.01694 0.01048 0.01522 -0.03818 35 2PX 0.06428 -0.10446 0.00595 0.10286 0.15763 36 2PY 0.05239 0.01370 0.00192 0.33961 -0.07497 37 2PZ -0.04409 -0.04930 0.02660 0.01210 -0.02783 38 3S 0.87131 -0.35560 0.09881 0.61854 0.01585 39 3PX 0.31010 -0.27002 0.02424 0.26250 0.39526 40 3PY 0.18823 0.04740 0.01670 1.05166 -0.06282 41 3PZ -0.10548 -0.11837 0.05170 0.04930 -0.04611 42 4XX -0.01977 0.00721 -0.00105 -0.00593 0.00164 43 4YY 0.00123 -0.00565 -0.00054 -0.01376 -0.00143 44 4ZZ -0.01310 0.00674 -0.00194 -0.00656 -0.00558 45 4XY 0.00086 0.01244 0.00109 -0.01266 -0.01289 46 4XZ 0.00557 0.00224 0.00628 0.00034 0.00160 47 4YZ 0.00315 0.00212 0.00104 0.00039 0.00262 48 5 H 1S -0.01398 -0.02677 -0.00491 0.05595 -0.00290 49 2S -0.15952 0.15763 -0.03887 1.26000 -0.17919 50 6 C 1S 0.05662 0.00997 0.00607 0.03234 0.02504 51 2S -0.06035 -0.01189 -0.00363 -0.02402 -0.04929 52 2PX -0.11791 -0.13888 -0.01603 0.24287 -0.04869 53 2PY 0.23488 -0.07102 0.01619 0.03101 0.07166 54 2PZ 0.19229 0.10915 -0.01003 0.00729 0.06819 55 3S -1.03010 -0.30651 -0.12154 -0.59778 -0.52482 56 3PX -0.11632 -0.37400 0.00209 1.19274 -0.07930 57 3PY 0.81824 -0.39140 0.06533 0.17251 0.19706 58 3PZ 0.60402 0.32558 0.01341 0.08006 0.21230 59 4XX 0.01127 -0.00934 0.00099 0.01042 -0.00855 60 4YY 0.00207 -0.00538 0.00081 -0.00457 0.00283 61 4ZZ -0.00633 0.01362 -0.00073 -0.00523 0.00314 62 4XY 0.00934 -0.00018 0.00163 0.02480 0.00911 63 4XZ 0.00553 0.00102 -0.00268 0.00330 -0.00058 64 4YZ -0.00393 -0.00401 -0.00291 0.00108 -0.00104 65 7 H 1S -0.05333 0.02006 -0.01436 -0.01298 0.00988 66 2S -0.84239 -0.03298 -0.00510 0.14744 -0.13401 67 8 H 1S 0.03528 -0.01738 0.00107 -0.08516 -0.04336 68 2S 1.24231 0.23931 0.10982 -0.80628 0.41332 69 9 H 1S 0.00733 0.06065 0.01384 -0.00867 0.03916 70 2S 0.42558 0.79128 0.00425 0.12839 0.35212 71 10 C 1S 0.06749 0.05388 0.00858 0.00711 -0.03963 72 2S -0.09576 -0.05159 -0.01364 -0.01772 0.05222 73 2PX 0.01753 -0.23769 0.00082 -0.10564 0.18302 74 2PY 0.14913 -0.16260 0.02159 -0.05542 -0.28462 75 2PZ 0.03350 -0.02252 -0.42993 -0.00756 -0.02482 76 3S -1.04205 -0.84780 -0.14809 -0.10499 0.62495 77 3PX -0.01522 -1.05527 0.00216 -0.33813 0.90426 78 3PY 0.52070 -0.49064 0.10965 -0.24360 -1.05012 79 3PZ 0.11970 -0.03201 -1.35478 -0.03191 -0.00231 80 4XX 0.01383 0.01294 0.00232 0.00936 -0.01656 81 4YY -0.00772 0.01033 0.00108 -0.00654 0.00348 82 4ZZ 0.00523 -0.01461 -0.00338 -0.00463 0.01292 83 4XY -0.00564 -0.01734 0.00271 0.00148 0.02372 84 4XZ -0.00005 0.00142 -0.01044 0.00136 -0.00128 85 4YZ -0.00133 0.00397 -0.01593 -0.00012 0.00337 86 11 H 1S 0.02412 -0.06605 0.09296 -0.00759 0.03790 87 2S 0.61426 -0.54721 1.51410 -0.21653 -0.13253 88 12 H 1S -0.04887 0.06924 -0.00595 -0.01702 0.06713 89 2S -0.27604 1.23966 0.12705 0.34806 0.93770 90 13 H 1S 0.03015 -0.04502 -0.08783 -0.00255 0.03710 91 2S 0.72759 -0.42879 -1.49917 -0.21357 -0.07868 92 14 S 1S -0.00258 0.00253 -0.00154 -0.00858 -0.00579 93 2S 0.01601 -0.00781 0.00519 0.03913 0.03674 94 2PX -0.00916 0.00798 -0.00929 0.02232 -0.01219 95 2PY 0.02591 -0.01997 0.00488 -0.00221 0.02597 96 2PZ 0.00463 -0.00222 0.02887 -0.00017 -0.00260 97 3S -0.01517 0.04033 -0.02383 -0.09892 -0.03551 98 3PX 0.03031 -0.02186 0.02809 -0.07616 0.04931 99 3PY -0.07654 0.05765 -0.01218 0.02579 -0.07577 100 3PZ -0.00995 0.00972 -0.10494 0.00063 0.00910 101 4S -0.29412 -0.02753 -0.00673 -0.39802 -0.50820 102 4PX -0.21896 -0.04907 -0.00520 -0.22359 -0.44701 103 4PY -0.24718 0.09461 -0.02824 -0.51123 -0.36869 104 4PZ -0.03671 -0.03042 0.10878 0.00583 0.00222 105 5XX -0.00809 0.03008 -0.00237 -0.02594 0.02402 106 5YY 0.01968 -0.02061 0.00415 0.05249 0.01116 107 5ZZ -0.01215 -0.00490 -0.00198 -0.02783 -0.02630 108 5XY 0.03573 -0.01483 -0.00571 0.03657 0.04136 109 5XZ 0.00636 0.00592 -0.03065 0.00263 0.00117 110 5YZ 0.00936 0.00409 0.00181 -0.00279 -0.00219 41 42 43 44 45 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.29144 0.31591 0.35242 0.42423 0.42963 1 1 C 1S 0.00003 -0.10469 0.03678 -0.00582 0.01619 2 2S -0.05696 0.03039 -0.16409 0.01559 -0.12111 3 2PX -0.23334 0.16357 -0.11399 -0.02152 0.08598 4 2PY 0.18966 0.10246 -0.17886 -0.07017 0.18097 5 2PZ 0.00737 0.00286 0.00829 -0.04096 -0.01797 6 3S 0.08615 2.68511 -0.92837 -0.16301 0.69601 7 3PX -1.32802 1.96223 0.33965 0.02852 0.14040 8 3PY 2.13602 1.34735 -0.27590 -0.03042 0.23074 9 3PZ 0.12280 -0.05417 -0.02692 -0.14316 -0.04170 10 4XX 0.02600 -0.02552 -0.03334 -0.01452 0.04313 11 4YY -0.03323 -0.02158 -0.00188 -0.00084 -0.00626 12 4ZZ 0.00505 0.04138 0.00805 0.00842 -0.02698 13 4XY -0.02230 -0.00538 -0.04453 -0.01715 0.06208 14 4XZ -0.00065 0.00422 0.00114 0.01571 0.00555 15 4YZ -0.00004 -0.00240 0.00139 0.01460 0.00087 16 2 N 1S 0.04474 0.04009 -0.02389 -0.00324 0.01099 17 2S -0.02008 -0.07549 0.04017 0.01251 -0.04892 18 2PX 0.06267 -0.10328 0.07410 0.02288 -0.10406 19 2PY 0.22008 0.24665 -0.10299 -0.01394 0.06576 20 2PZ -0.02254 0.00492 -0.00018 -0.10016 -0.02710 21 3S -1.46750 -0.88646 0.32788 -0.03821 0.08768 22 3PX 0.28732 -1.04151 0.10819 0.03088 -0.17166 23 3PY 1.22389 1.24904 -0.41981 -0.09182 0.25433 24 3PZ -0.03282 0.04120 0.00213 0.03039 0.00836 25 4XX 0.00132 -0.00765 -0.00358 -0.01005 0.03875 26 4YY 0.01578 0.00045 -0.01593 -0.00320 -0.00885 27 4ZZ 0.02101 0.01739 0.00304 0.00843 -0.02346 28 4XY 0.03139 -0.00964 0.03556 0.01396 -0.04470 29 4XZ 0.00160 0.00570 -0.00181 -0.01113 -0.00192 30 4YZ -0.00239 -0.00035 -0.00086 -0.00283 0.00342 31 3 H 1S 0.02957 -0.02556 0.06924 0.02710 -0.04085 32 2S -0.79130 0.04968 -0.00888 -0.01752 0.01947 33 4 N 1S -0.03046 0.05638 -0.01922 0.00188 -0.00794 34 2S 0.03721 -0.06553 0.02641 -0.01850 0.06339 35 2PX -0.23775 0.27435 0.06080 0.01662 -0.00671 36 2PY -0.08491 -0.10463 0.06222 0.00531 -0.03592 37 2PZ -0.00784 0.00240 0.00671 -0.11535 -0.02078 38 3S 0.72295 -1.50216 0.35205 0.11520 -0.53852 39 3PX -1.34524 1.27568 0.03045 0.05895 -0.06615 40 3PY -0.57366 -0.88250 0.06708 0.04396 -0.28343 41 3PZ -0.02351 -0.04283 0.01778 0.09276 0.00990 42 4XX -0.02846 0.00085 0.00773 0.01158 -0.04456 43 4YY -0.00762 -0.00836 -0.01285 -0.00832 0.02098 44 4ZZ 0.00638 0.03334 0.00125 -0.00272 0.01785 45 4XY -0.00386 -0.01493 0.05143 0.01957 -0.07240 46 4XZ -0.00126 0.00094 0.00130 -0.00604 -0.00586 47 4YZ -0.00030 -0.00122 0.00055 -0.00761 -0.00593 48 5 H 1S -0.01073 -0.04763 -0.10175 -0.02668 0.06179 49 2S -0.47749 -0.63002 -0.11020 -0.00873 -0.14851 50 6 C 1S -0.01314 0.00427 0.01282 -0.00035 0.00220 51 2S -0.03746 -0.01090 0.03520 0.04274 -0.18066 52 2PX -0.04949 0.01513 -0.08558 -0.08062 0.35463 53 2PY 0.03523 0.15306 -0.10199 -0.02305 0.13836 54 2PZ 0.01034 0.01467 -0.00982 0.01594 0.03654 55 3S 0.71443 0.00233 -0.28008 -0.13702 0.50307 56 3PX -0.71085 -0.15346 0.30719 0.15094 -0.65484 57 3PY -0.77672 0.43108 0.29705 0.08924 -0.29625 58 3PZ -0.06840 0.04704 0.02358 0.00212 -0.07763 59 4XX 0.00276 -0.00731 0.01877 -0.00217 0.00271 60 4YY -0.01563 0.01916 -0.00089 0.00109 -0.00481 61 4ZZ 0.01850 -0.00303 -0.00673 0.00405 -0.01308 62 4XY -0.00453 0.01056 0.01027 0.00139 -0.00866 63 4XZ -0.00414 -0.00174 0.00237 0.00706 0.00064 64 4YZ -0.00482 0.00180 0.00121 0.00442 0.00101 65 7 H 1S 0.04603 -0.00242 -0.04615 -0.00166 0.02162 66 2S 0.16871 -0.34797 0.01957 -0.02871 -0.01659 67 8 H 1S 0.03202 -0.02262 0.00882 -0.02010 0.08667 68 2S 0.05139 0.34157 0.03943 0.02522 -0.02835 69 9 H 1S 0.06758 0.00494 -0.05008 -0.01080 0.01529 70 2S 0.24441 -0.27659 0.01151 0.02241 -0.02624 71 10 C 1S 0.00511 0.00168 -0.01879 0.00019 -0.00147 72 2S -0.06469 0.05571 -0.00430 -0.02414 0.09999 73 2PX -0.07195 -0.08841 -0.05011 -0.08019 0.22551 74 2PY 0.06639 -0.03834 0.19199 -0.02308 -0.02174 75 2PZ -0.01637 0.00006 0.01789 0.03882 0.02052 76 3S 0.12737 -0.61763 0.50086 0.07768 -0.26319 77 3PX 0.00279 -0.93676 0.11637 0.18063 -0.63446 78 3PY -0.29227 -0.05230 -0.15664 0.01281 -0.04708 79 3PZ 0.01150 -0.05001 0.01528 0.20484 0.05839 80 4XX -0.00151 0.01252 -0.01761 -0.00610 0.01689 81 4YY 0.00531 -0.00517 0.03683 -0.00329 0.00246 82 4ZZ -0.00430 -0.01102 -0.01700 0.00779 -0.01189 83 4XY 0.00188 0.01191 -0.00419 -0.00402 -0.00402 84 4XZ -0.00078 0.00012 0.00297 0.01103 0.00614 85 4YZ 0.00242 0.00221 0.00515 0.00118 0.00420 86 11 H 1S -0.00425 -0.02761 -0.07735 -0.03415 -0.09563 87 2S -0.07465 -0.39633 -0.18953 -0.19902 -0.18192 88 12 H 1S 0.02174 -0.02542 0.13923 -0.00419 -0.00283 89 2S 0.10096 0.26518 -0.25264 -0.02148 0.12239 90 13 H 1S 0.00096 -0.04553 -0.06240 0.09026 -0.04101 91 2S -0.07909 -0.34984 -0.11245 0.22479 -0.01505 92 14 S 1S -0.01222 -0.01537 -0.06112 -0.00065 -0.00622 93 2S 0.02150 0.01918 0.08539 -0.00111 0.01261 94 2PX 0.03243 0.04125 -0.01847 0.07887 -0.21548 95 2PY -0.00549 0.06043 -0.02528 0.01879 -0.10988 96 2PZ -0.00332 -0.00791 -0.00665 0.27773 0.08399 97 3S -0.25297 -0.34126 -1.33033 -0.01904 -0.13096 98 3PX -0.12844 -0.12811 0.07501 -0.30973 0.84871 99 3PY 0.05593 -0.20289 0.09795 -0.07396 0.43556 100 3PZ 0.01286 0.02895 0.02537 -1.11684 -0.33871 101 4S 0.55284 1.34751 1.82854 0.07312 0.14210 102 4PX 0.76416 0.60900 0.09203 0.33129 -0.83979 103 4PY -0.43075 0.74260 0.21284 0.11569 -0.46807 104 4PZ -0.04989 -0.03399 -0.02119 1.21632 0.37226 105 5XX -0.15876 -0.03363 -0.02893 0.00298 -0.03032 106 5YY 0.14228 -0.06032 -0.09121 -0.01009 0.01204 107 5ZZ -0.00392 0.05748 -0.03808 0.00176 0.01514 108 5XY -0.00407 -0.00871 -0.05725 0.00427 -0.01566 109 5XZ 0.00758 0.00608 0.00029 -0.04360 -0.01161 110 5YZ 0.00335 -0.00312 -0.00047 -0.04936 -0.01757 46 47 48 49 50 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.45497 0.49295 0.51747 0.53552 0.55203 1 1 C 1S 0.01196 0.01297 0.03080 0.00158 -0.00461 2 2S -0.10493 -0.36294 -0.28530 -0.03228 0.01594 3 2PX -0.28306 -0.42802 0.04084 -0.03700 0.30393 4 2PY -0.04166 -0.42959 -0.25212 0.07472 -0.22313 5 2PZ 0.00062 -0.01410 0.01954 -0.42427 -0.20053 6 3S -0.00792 0.10416 0.57965 0.12378 0.32638 7 3PX 0.16805 0.73139 0.45123 0.11781 -0.35436 8 3PY -0.01105 0.49783 0.23896 -0.14704 0.35159 9 3PZ -0.00329 0.00487 -0.04170 0.60639 0.31229 10 4XX 0.02898 -0.01051 -0.00387 -0.00674 0.00099 11 4YY -0.01769 -0.02631 0.03694 0.00357 0.01333 12 4ZZ -0.00347 -0.00503 -0.01758 0.00204 -0.00346 13 4XY -0.03650 0.01587 -0.01674 -0.00103 -0.00759 14 4XZ 0.00030 0.00411 0.00497 -0.03036 -0.01623 15 4YZ 0.00108 -0.00218 0.00034 -0.01026 -0.03136 16 2 N 1S 0.00232 -0.01477 -0.03614 0.00078 -0.00667 17 2S -0.03664 -0.06501 0.16802 -0.00702 0.02305 18 2PX -0.00331 0.02500 -0.07111 -0.03450 -0.12299 19 2PY 0.04510 -0.00799 -0.17095 -0.02486 -0.03249 20 2PZ -0.00050 -0.03070 0.03298 -0.23935 -0.20042 21 3S -0.04753 0.31078 -0.68177 -0.02068 -0.37874 22 3PX 0.09846 -0.02693 -0.04791 -0.01007 0.23876 23 3PY 0.08395 -0.20515 -0.09160 0.01962 0.06371 24 3PZ -0.00134 -0.01657 0.00645 -0.01072 -0.14747 25 4XX -0.02028 0.05132 -0.05885 -0.01735 -0.00350 26 4YY -0.00102 -0.09803 -0.04455 0.00420 -0.04729 27 4ZZ -0.00238 -0.00924 0.07829 0.00370 0.02252 28 4XY 0.05924 -0.00618 0.04772 0.00444 0.01927 29 4XZ -0.00127 0.00662 0.00040 0.00932 -0.01085 30 4YZ -0.00192 0.00313 -0.00280 0.02114 0.02546 31 3 H 1S 0.10060 -0.01997 -0.11887 -0.01649 0.04661 32 2S -0.20867 -0.26867 0.21067 0.05933 -0.08860 33 4 N 1S -0.01785 -0.02021 -0.01967 -0.00209 0.01779 34 2S 0.10492 0.02951 0.12959 0.01993 -0.02531 35 2PX -0.12933 0.13497 0.09837 0.01014 0.03550 36 2PY 0.15686 0.10154 0.13888 0.00613 -0.00958 37 2PZ -0.00022 0.02457 0.05323 -0.30051 0.13579 38 3S -0.43767 -0.44590 -0.76707 -0.09705 0.08443 39 3PX -0.14717 -0.07561 0.11854 0.03255 0.19057 40 3PY 0.01865 -0.35891 -0.34281 0.00533 -0.11299 41 3PZ -0.00690 -0.03345 -0.03554 -0.15285 -0.05156 42 4XX -0.04912 -0.08203 -0.03437 -0.00218 0.05215 43 4YY 0.00480 -0.00464 -0.04212 0.00408 -0.00812 44 4ZZ 0.03846 0.03854 0.06871 0.00732 -0.01669 45 4XY -0.01067 -0.00073 -0.04060 0.00194 -0.02490 46 4XZ -0.00136 -0.00040 -0.00945 0.03498 0.00132 47 4YZ -0.00423 -0.00573 -0.00668 -0.00811 -0.00105 48 5 H 1S 0.00397 -0.00266 -0.21654 -0.02393 0.00324 49 2S 0.31760 -0.23737 -0.08873 -0.00150 0.01991 50 6 C 1S 0.00475 0.02015 0.02134 -0.00023 -0.00243 51 2S -0.09836 -0.22847 -0.18814 0.00336 0.00266 52 2PX 0.16672 0.46314 0.29125 0.02180 0.01618 53 2PY 0.16668 -0.01988 0.55989 0.04512 -0.05498 54 2PZ 0.00828 0.01447 0.06014 -0.53847 0.27946 55 3S 0.24296 0.41847 0.28909 0.01250 -0.01216 56 3PX -0.17439 -0.64575 -0.32267 -0.05497 -0.02420 57 3PY -0.39464 0.15792 -0.82709 -0.07914 0.24104 58 3PZ -0.01636 0.00689 -0.10565 1.32450 -0.58296 59 4XX 0.01671 0.06553 -0.00326 0.00131 -0.01454 60 4YY -0.02017 -0.01933 0.00420 0.00659 0.01552 61 4ZZ 0.00381 -0.05127 0.01555 -0.00514 -0.00584 62 4XY 0.00778 -0.00757 0.03948 0.00314 0.00049 63 4XZ 0.00030 0.00344 -0.00167 0.02014 -0.01533 64 4YZ -0.00347 -0.00348 0.00332 -0.08110 0.03960 65 7 H 1S 0.01631 -0.13051 0.11639 -0.34051 0.13854 66 2S 0.07702 -0.01738 0.05898 -0.32664 0.03419 67 8 H 1S 0.00105 0.23621 -0.10184 0.00331 -0.04102 68 2S -0.16917 -0.02788 -0.05563 -0.01207 0.11339 69 9 H 1S 0.03085 -0.09808 0.09513 0.32506 -0.14551 70 2S 0.08089 0.01220 0.02086 0.30858 -0.19618 71 10 C 1S 0.00061 0.00023 0.00952 -0.00031 0.01088 72 2S -0.05677 0.09178 -0.18888 -0.01387 -0.08560 73 2PX -0.10525 0.31791 -0.56996 -0.08323 -0.06186 74 2PY 0.21863 -0.10072 0.03021 -0.00487 0.17776 75 2PZ 0.00680 -0.07422 0.04759 -0.18884 -0.58634 76 3S 0.27682 -0.24788 0.25962 0.02088 0.17961 77 3PX 0.06336 -0.31485 0.94912 0.11912 0.13278 78 3PY -0.31496 0.15064 0.10411 0.00952 -0.31594 79 3PZ 0.01052 0.09108 -0.10838 0.44954 1.28637 80 4XX -0.01147 -0.01058 -0.00291 0.00350 -0.00578 81 4YY 0.04828 0.01301 -0.02503 -0.01509 0.01081 82 4ZZ -0.02822 0.00789 0.02010 0.01184 0.00233 83 4XY 0.00375 -0.02060 -0.01909 -0.00175 -0.03245 84 4XZ 0.00467 -0.00074 -0.00894 0.01158 0.05413 85 4YZ 0.00730 0.00650 -0.01259 0.01648 0.05911 86 11 H 1S -0.06264 -0.05690 0.14077 -0.07455 -0.32540 87 2S -0.20191 0.12204 0.18224 -0.11656 -0.20616 88 12 H 1S 0.17899 0.05345 -0.05925 -0.04702 0.08701 89 2S -0.10075 0.00612 -0.12670 -0.00747 -0.04665 90 13 H 1S -0.05483 -0.01784 0.06197 0.13460 0.28407 91 2S -0.10210 0.08797 0.08366 0.12963 0.31271 92 14 S 1S 0.00401 0.00062 0.00004 -0.00044 0.00361 93 2S 0.00491 0.02110 0.00612 -0.00097 -0.00170 94 2PX -0.09203 0.12768 0.01423 -0.01054 -0.00921 95 2PY 0.24717 0.00752 -0.07328 -0.00853 -0.00375 96 2PZ 0.01495 -0.01359 -0.00824 -0.01686 -0.01173 97 3S 0.12014 0.07065 0.01258 -0.01484 0.09135 98 3PX 0.38452 -0.46324 -0.04258 0.03909 0.03168 99 3PY -0.97373 0.02209 0.29989 0.02774 0.01496 100 3PZ -0.06177 0.05389 0.03255 0.07406 0.05681 101 4S -0.14612 0.27421 0.11560 -0.01410 -0.21105 102 4PX -0.46116 0.58673 0.05830 -0.09981 0.00736 103 4PY 0.99292 0.09978 -0.22159 -0.00068 -0.19250 104 4PZ 0.07186 -0.06750 -0.02525 -0.26555 -0.18048 105 5XX 0.02819 0.06850 0.06133 0.02004 -0.04106 106 5YY 0.02865 0.03192 -0.06061 -0.03332 0.06005 107 5ZZ -0.03315 -0.05036 0.01763 0.00935 -0.00968 108 5XY 0.02215 0.12728 0.00680 -0.00757 -0.01416 109 5XZ -0.00237 -0.00672 -0.00745 0.05818 0.04344 110 5YZ -0.00709 0.00148 -0.00432 0.07730 0.07952 51 52 53 54 55 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.56605 0.56717 0.62233 0.69572 0.73767 1 1 C 1S -0.00434 -0.00592 -0.00038 0.02275 0.00511 2 2S -0.01141 -0.30024 0.01346 -0.49839 -0.39261 3 2PX 0.57794 -0.04570 -0.00105 -0.11128 -0.20826 4 2PY -0.55352 -0.05185 -0.05186 -0.39336 0.06353 5 2PZ 0.05806 0.08076 -0.84492 0.00811 -0.03143 6 3S 0.44535 0.96372 -0.12728 1.18198 1.83760 7 3PX -0.87476 0.45882 -0.05432 0.59521 0.86448 8 3PY 0.90468 0.27170 0.11501 1.33722 0.46695 9 3PZ -0.09817 -0.12006 1.12460 0.04796 0.07145 10 4XX -0.00373 -0.00276 -0.00638 -0.00774 -0.01963 11 4YY 0.01420 -0.02890 0.00231 0.01943 0.05119 12 4ZZ -0.00504 -0.00693 0.00221 -0.02080 -0.02815 13 4XY 0.00361 0.01985 0.00350 -0.01141 -0.01998 14 4XZ 0.00630 0.00400 -0.02949 -0.01696 -0.00402 15 4YZ 0.01734 -0.00598 -0.03430 -0.00439 -0.01440 16 2 N 1S -0.01636 -0.03158 -0.00267 -0.00635 -0.00141 17 2S 0.06631 0.05800 -0.00270 -0.12458 0.07282 18 2PX -0.08708 -0.20834 0.01948 0.32124 -0.04385 19 2PY -0.02818 0.22401 0.00371 -0.22725 -0.15075 20 2PZ 0.08001 -0.05714 0.02464 0.04777 0.10540 21 3S -0.61342 -0.47152 0.00289 -0.35385 -0.66166 22 3PX 0.30715 0.36871 -0.01331 -0.82916 -0.18258 23 3PY 0.06169 0.01114 -0.02608 0.47597 1.06203 24 3PZ 0.06924 0.05343 -0.07381 -0.09949 -0.14045 25 4XX 0.04184 -0.09458 0.00563 0.01216 -0.04404 26 4YY -0.09889 -0.03194 -0.01283 -0.14831 0.00146 27 4ZZ 0.03725 0.06318 0.00094 0.03287 0.04367 28 4XY 0.01507 0.00536 0.00116 -0.00647 -0.04100 29 4XZ 0.00813 0.01483 -0.00944 -0.00733 0.00992 30 4YZ -0.01465 0.00407 0.03035 -0.00326 0.01267 31 3 H 1S 0.02767 -0.34430 -0.01469 -0.13922 -0.24718 32 2S -0.09903 -0.28261 -0.00582 0.38434 0.20272 33 4 N 1S 0.02719 0.02990 0.00134 0.00160 -0.00321 34 2S -0.05172 -0.09441 0.00577 -0.07804 -0.20927 35 2PX 0.06061 -0.07681 0.00978 -0.34766 -0.06757 36 2PY -0.04270 -0.04863 0.00816 -0.09255 -0.20727 37 2PZ -0.12169 -0.01617 -0.08832 0.08681 -0.04420 38 3S 0.38030 -0.17734 0.07064 0.05822 -0.14193 39 3PX 0.25123 0.35441 -0.06648 0.46784 0.28838 40 3PY -0.14218 -0.16264 -0.00516 0.09429 0.13346 41 3PZ 0.03114 0.02492 0.04144 -0.11983 0.04820 42 4XX 0.10729 -0.03064 0.01283 -0.03375 -0.10705 43 4YY -0.02100 0.07710 0.00656 -0.00683 -0.04078 44 4ZZ -0.03588 -0.03108 -0.00734 -0.00294 0.01150 45 4XY -0.04241 0.02790 -0.00498 0.05950 0.06385 46 4XZ -0.00225 0.00288 0.02731 0.00750 0.00271 47 4YZ 0.00265 0.00772 -0.00978 -0.00463 -0.00817 48 5 H 1S -0.00261 0.28886 0.03221 0.04807 -0.13674 49 2S 0.06885 -0.17097 -0.00444 0.09082 0.05731 50 6 C 1S -0.00559 -0.00404 0.00076 -0.03205 -0.03334 51 2S 0.00275 0.09479 0.00090 0.12243 0.02875 52 2PX 0.05922 -0.08861 -0.01347 -0.35136 -0.33200 53 2PY -0.08606 -0.44014 -0.02371 0.13491 0.25673 54 2PZ -0.19622 0.01710 0.33917 -0.07172 0.00244 55 3S -0.03254 -0.17447 0.02167 -0.06414 0.16541 56 3PX -0.10569 0.00813 0.03768 1.01801 0.99267 57 3PY 0.36671 0.80991 0.05381 -0.25199 -0.42112 58 3PZ 0.48519 -0.00360 -0.72810 0.16645 -0.03229 59 4XX -0.04009 0.06886 0.00816 -0.00561 0.02814 60 4YY 0.03549 -0.00917 -0.00510 -0.04569 -0.04557 61 4ZZ -0.01350 -0.04649 -0.00252 0.02551 -0.00587 62 4XY 0.00080 -0.06785 -0.00372 -0.01424 -0.01425 63 4XZ 0.01131 0.00119 -0.02650 -0.00164 -0.00211 64 4YZ -0.02398 -0.00223 0.04660 -0.00727 0.00058 65 7 H 1S -0.10734 -0.16788 0.11005 -0.10846 -0.22918 66 2S -0.27067 -0.01895 0.14892 0.01470 0.19501 67 8 H 1S -0.08768 0.28834 0.01830 -0.19516 -0.08996 68 2S 0.21628 -0.05129 -0.01376 -0.53115 -0.72754 69 9 H 1S 0.10895 -0.15502 -0.13267 -0.13174 -0.25894 70 2S -0.02953 -0.01406 -0.15465 0.10541 0.15337 71 10 C 1S 0.01632 0.02143 -0.00091 -0.04079 0.01290 72 2S -0.10801 -0.21729 -0.00228 0.09730 0.00055 73 2PX 0.05850 -0.56906 -0.00361 0.06068 0.20607 74 2PY 0.22045 0.05800 -0.05941 -0.41060 0.61985 75 2PZ 0.23381 0.02973 0.32664 -0.07763 -0.01537 76 3S 0.22774 0.38370 0.02218 -0.16619 -0.47796 77 3PX -0.06114 0.85148 0.00439 -0.45980 -0.71295 78 3PY -0.35291 -0.13377 0.14474 1.13597 -1.69625 79 3PZ -0.56517 -0.08840 -0.71542 0.23696 0.03375 80 4XX -0.01696 0.04822 -0.00203 -0.05386 0.03887 81 4YY 0.06845 -0.03777 0.01221 -0.01169 -0.00940 82 4ZZ -0.04617 0.00266 -0.01186 0.02879 -0.03057 83 4XY -0.03770 -0.01890 0.00248 -0.01187 0.06415 84 4XZ -0.02338 -0.01270 -0.02795 0.00105 0.00072 85 4YZ -0.01304 -0.00511 -0.04909 -0.00176 0.01813 86 11 H 1S 0.00405 0.12574 0.13918 -0.17031 0.09049 87 2S 0.19389 0.02778 0.14081 -0.03526 -0.47039 88 12 H 1S 0.25050 -0.05342 0.00607 -0.22946 0.09868 89 2S -0.08563 0.09939 -0.04682 -0.58003 1.03621 90 13 H 1S -0.24208 0.03644 -0.16627 -0.12607 0.05033 91 2S -0.07679 0.01802 -0.14573 0.08706 -0.25592 92 14 S 1S 0.00778 0.00482 -0.00114 -0.00193 0.01596 93 2S -0.00243 0.00001 0.00037 0.00168 0.00680 94 2PX -0.00256 -0.06499 -0.00026 -0.06287 -0.00129 95 2PY -0.00236 -0.00758 0.00687 0.02051 -0.05990 96 2PZ 0.00469 0.00348 0.00022 0.00854 0.01047 97 3S 0.20063 0.12320 -0.02894 -0.05263 0.44292 98 3PX 0.00469 0.27201 0.00528 0.29692 0.01694 99 3PY 0.01563 0.03878 -0.02884 -0.07590 0.29124 100 3PZ -0.02292 -0.01397 0.00102 -0.03438 -0.04537 101 4S -0.39522 -0.07388 0.07972 0.65170 -0.51387 102 4PX 0.14534 -0.29687 0.02797 0.01131 -0.05462 103 4PY -0.40012 -0.02882 0.04240 0.32137 -0.42354 104 4PZ 0.06944 0.04291 -0.31605 0.00493 0.03516 105 5XX -0.12074 -0.00571 -0.00201 -0.17907 0.15019 106 5YY 0.17228 0.00188 0.00302 0.00859 0.14010 107 5ZZ -0.02993 0.02669 -0.00464 0.17516 -0.21855 108 5XY 0.00032 0.03759 0.01332 0.14463 -0.06560 109 5XZ -0.01642 -0.00274 0.18598 0.04214 0.08341 110 5YZ -0.03754 -0.01001 0.12826 0.04924 -0.01998 56 57 58 59 60 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.74382 0.77331 0.78383 0.79650 0.83703 1 1 C 1S 0.01829 0.00618 0.01229 -0.03580 0.01845 2 2S -0.03555 -0.20972 -0.26879 -0.21129 0.24937 3 2PX -0.01919 -0.09725 -0.15567 -0.00510 -0.02152 4 2PY -0.04582 0.13561 0.11170 0.11067 -0.11765 5 2PZ 0.07899 -0.07340 0.01114 -0.00123 -0.07083 6 3S 0.75813 1.32101 1.62481 -0.46446 0.38209 7 3PX 0.13127 0.73180 0.90453 -0.39533 0.50411 8 3PY 0.47571 -0.31770 -0.29531 -0.53985 0.40662 9 3PZ -0.41336 0.22232 -0.12883 -0.06340 0.10825 10 4XX 0.01906 0.06258 0.07476 -0.04626 0.04264 11 4YY 0.05382 -0.03841 -0.04002 -0.08163 0.04849 12 4ZZ -0.02271 -0.01203 -0.01345 0.02583 -0.00725 13 4XY -0.02702 -0.04360 -0.05718 0.01573 -0.01183 14 4XZ 0.05737 -0.01858 0.00999 0.01837 0.02821 15 4YZ 0.03240 -0.00687 0.00629 0.03400 0.02182 16 2 N 1S 0.00152 0.00608 0.00637 0.01859 0.00254 17 2S -0.00511 0.07893 0.04750 -0.18059 0.31079 18 2PX 0.08486 -0.06385 -0.11258 -0.45658 -0.09684 19 2PY -0.22517 0.08003 -0.00889 0.15310 -0.20446 20 2PZ -0.69730 -0.18690 0.25887 -0.11039 -0.14018 21 3S -0.23208 -0.21296 -0.16670 0.30188 -0.68531 22 3PX -0.17652 -0.04930 0.02620 0.74123 0.03338 23 3PY 0.73546 -0.04103 0.09707 -0.81856 0.59757 24 3PZ 1.05219 0.28951 -0.37245 0.22174 0.19663 25 4XX -0.01300 0.02355 0.02332 0.04215 0.04139 26 4YY -0.02022 0.02433 0.01129 -0.02368 0.06971 27 4ZZ 0.00493 0.00454 0.00235 -0.06453 0.02795 28 4XY -0.01158 0.02219 0.03647 0.08395 0.00524 29 4XZ 0.05404 -0.02998 0.02308 -0.01650 0.00571 30 4YZ 0.00802 0.00241 -0.00816 -0.02273 -0.00565 31 3 H 1S -0.13782 0.12514 0.17345 0.50332 0.04435 32 2S 0.00412 -0.16857 -0.36615 -0.36424 -0.09095 33 4 N 1S -0.00462 -0.00447 -0.00701 0.00398 0.01769 34 2S 0.06464 -0.05945 0.00328 -0.28915 0.04371 35 2PX -0.10094 -0.31516 -0.44623 0.04880 -0.11572 36 2PY 0.05977 -0.08007 -0.02956 -0.16571 0.19984 37 2PZ -0.16813 0.62619 -0.41887 -0.09134 0.06461 38 3S -0.17431 -0.34573 -0.47879 0.63603 -0.35356 39 3PX 0.28169 1.12437 1.50552 -0.43816 0.51033 40 3PY -0.26438 -0.24845 -0.29725 0.50328 -0.22554 41 3PZ 0.36835 -0.97125 0.63993 0.17074 -0.18394 42 4XX 0.01409 -0.02109 -0.00975 -0.09009 -0.01280 43 4YY -0.02673 -0.09296 -0.07854 0.00971 0.07351 44 4ZZ 0.02599 0.04089 0.05125 -0.03574 -0.02637 45 4XY 0.01662 0.02180 0.02156 -0.01539 -0.00585 46 4XZ 0.01299 0.01627 0.00034 0.00932 -0.03771 47 4YZ 0.05872 0.03383 -0.02213 0.02170 -0.01750 48 5 H 1S -0.13429 -0.34169 -0.29777 0.14585 0.32148 49 2S 0.03962 0.06629 -0.01854 -0.04069 -0.42145 50 6 C 1S -0.00341 -0.02121 -0.02172 -0.03913 0.00832 51 2S 0.04786 -0.04450 -0.05862 -0.14880 0.03804 52 2PX 0.01985 0.15821 0.23695 -0.26563 -0.06787 53 2PY -0.07226 -0.28407 -0.39401 0.27169 0.19910 54 2PZ 0.46209 -0.15643 0.10313 0.17426 -0.33712 55 3S -0.07895 -0.07529 -0.29110 0.55898 -0.25823 56 3PX -0.05249 -0.23594 -0.26375 0.82992 0.09509 57 3PY 0.28807 0.93685 1.26872 -0.73277 -0.25963 58 3PZ -0.82746 0.74650 -0.42504 -0.34972 0.65421 59 4XX -0.00806 -0.07661 -0.10957 0.02331 0.03818 60 4YY 0.02373 0.03410 0.02775 -0.08850 -0.01977 61 4ZZ -0.01130 0.00064 0.02431 0.00316 -0.01175 62 4XY 0.00916 0.00548 -0.00277 0.00514 -0.04135 63 4XZ -0.03454 -0.00109 -0.02206 -0.01541 0.01898 64 4YZ -0.04135 -0.02503 0.01448 -0.02702 0.08594 65 7 H 1S -0.23319 -0.06478 0.06601 -0.30463 0.24838 66 2S 0.47124 -0.67197 -0.30332 0.52564 -0.46503 67 8 H 1S -0.05328 -0.25693 -0.35051 -0.15640 0.21011 68 2S 0.17149 0.59541 0.85483 -0.74398 -0.32340 69 9 H 1S 0.19991 0.02127 0.02833 -0.11658 -0.32239 70 2S -0.64148 -0.10277 -0.69391 0.00657 0.87896 71 10 C 1S -0.01355 0.01638 0.01443 0.02822 0.03506 72 2S 0.01530 0.03094 0.00938 -0.07718 0.06290 73 2PX 0.11053 0.00360 0.00612 -0.09944 0.18283 74 2PY 0.09155 0.04766 0.01312 -0.31282 0.23173 75 2PZ 0.14668 0.28238 -0.24485 0.08496 0.02296 76 3S -0.09989 -0.20896 -0.13813 0.45244 -0.37368 77 3PX -0.42283 0.13342 0.16017 0.69890 -0.25407 78 3PY -0.20707 -0.25349 -0.15952 0.50869 -0.71149 79 3PZ -0.68482 -0.62748 0.52229 -0.27045 -0.16518 80 4XX 0.00354 0.00579 0.00218 -0.01968 0.03150 81 4YY -0.02141 0.00852 -0.00238 0.09619 0.00563 82 4ZZ -0.00189 0.00585 0.01675 -0.03553 0.00909 83 4XY 0.02878 0.00391 0.00042 -0.07684 0.04439 84 4XZ -0.02450 0.02157 -0.02613 0.01318 -0.00739 85 4YZ -0.01434 -0.01542 0.00598 0.00124 -0.01281 86 11 H 1S 0.05436 0.03045 0.22065 -0.05927 0.31797 87 2S 0.01170 0.35083 -0.27438 0.61698 -0.28045 88 12 H 1S -0.15663 0.12752 0.09447 0.43666 0.12735 89 2S 0.26558 0.19978 0.08545 -0.73981 0.51078 90 13 H 1S -0.06655 0.18405 0.01717 0.03658 0.22227 91 2S -0.41569 -0.33031 0.35525 0.14060 -0.24704 92 14 S 1S 0.00038 0.00562 0.00237 0.00468 -0.00448 93 2S 0.00324 -0.00202 -0.00332 -0.01130 0.00356 94 2PX -0.00408 -0.00398 -0.00084 -0.00166 0.01831 95 2PY 0.00590 -0.02377 -0.02175 -0.03127 -0.00486 96 2PZ -0.03396 0.02112 -0.01171 -0.01915 -0.00706 97 3S 0.02061 0.14682 0.05616 0.09272 -0.11258 98 3PX 0.02442 -0.00311 -0.02119 -0.01366 -0.06849 99 3PY -0.02273 0.10603 0.09126 0.11392 0.03876 100 3PZ 0.14021 -0.08993 0.05053 0.08219 0.02620 101 4S 0.06555 -0.28414 -0.10515 -0.39690 0.48265 102 4PX 0.04131 -0.14574 -0.10282 -0.16014 0.31222 103 4PY 0.02693 -0.14500 -0.06474 -0.25466 0.11901 104 4PZ -0.04901 0.05145 -0.03130 -0.07897 -0.05494 105 5XX -0.03241 -0.05393 -0.10965 0.03277 -0.25434 106 5YY 0.02517 0.01493 -0.10895 -0.14954 -0.25208 107 5ZZ 0.00969 0.04527 0.20835 0.11287 0.50283 108 5XY -0.00594 -0.00266 0.06804 0.03002 0.31283 109 5XZ -0.25234 -0.03996 0.12140 -0.19162 -0.09185 110 5YZ -0.20171 0.27610 -0.24600 -0.03545 -0.09616 61 62 63 64 65 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.84104 0.85733 0.86887 0.87698 0.88758 1 1 C 1S -0.00550 -0.01085 -0.01047 -0.00765 -0.02284 2 2S -0.01158 -0.03769 -0.62593 -0.25673 -0.70460 3 2PX -0.01726 0.08963 -0.01690 0.08083 0.16373 4 2PY 0.03734 0.10602 0.04724 0.19366 0.26694 5 2PZ -0.09686 -0.09493 -0.05774 -0.05748 0.03584 6 3S -0.49771 -0.22303 1.84304 1.27668 2.96135 7 3PX -0.00657 -0.54470 -0.03498 0.02155 0.19310 8 3PY -0.48682 -0.37948 0.74198 -0.18448 -0.05628 9 3PZ 0.08245 0.25419 0.15348 0.12565 -0.13207 10 4XX 0.01221 -0.02423 -0.06141 -0.02308 -0.04854 11 4YY -0.04333 -0.01855 0.02087 -0.00705 -0.02557 12 4ZZ 0.00176 0.00284 -0.01158 -0.00234 -0.00167 13 4XY -0.00035 -0.00203 0.00900 -0.00163 -0.01507 14 4XZ 0.05861 0.05048 0.01520 -0.00851 0.00628 15 4YZ 0.04196 0.00524 0.02170 0.04031 -0.02555 16 2 N 1S -0.00502 0.00146 0.00943 -0.00365 -0.00145 17 2S -0.00084 -0.07374 -0.39309 0.06237 0.03653 18 2PX 0.10959 0.00967 -0.15440 0.24135 0.36822 19 2PY 0.24058 0.08360 -0.35474 0.06495 0.02110 20 2PZ -0.16949 -0.19489 -0.04061 0.09725 -0.06678 21 3S 0.23414 0.23861 0.08752 -0.19539 -0.49046 22 3PX -0.10097 0.14137 0.07178 -0.52087 -0.94637 23 3PY -0.74039 -0.25953 1.16428 0.27810 0.59828 24 3PZ 0.21648 0.19403 0.03061 -0.22842 0.19160 25 4XX 0.00155 -0.00719 -0.06269 -0.02310 -0.03378 26 4YY 0.00040 -0.00272 -0.10579 0.01534 -0.01205 27 4ZZ 0.00512 -0.01557 -0.03548 0.03339 0.05384 28 4XY -0.02266 0.01074 0.04930 -0.00787 0.02556 29 4XZ -0.00499 0.06271 0.00819 0.06641 -0.02775 30 4YZ -0.00245 -0.02192 -0.01889 -0.02121 0.02273 31 3 H 1S -0.08017 0.00691 0.22442 -0.17469 -0.10060 32 2S 0.32580 0.02677 -0.76529 0.36307 0.39647 33 4 N 1S -0.01188 -0.00571 0.01193 -0.00396 -0.00004 34 2S -0.02524 -0.00712 -0.13616 0.06345 0.01896 35 2PX -0.05239 0.06610 0.11336 -0.02037 -0.01809 36 2PY -0.19148 -0.10029 0.30134 0.07733 0.25888 37 2PZ -0.19741 0.34763 0.05322 -0.05215 -0.06199 38 3S 0.16929 0.23409 -0.08117 -0.27666 -0.53505 39 3PX 0.14574 -0.26973 -0.46706 0.27654 0.53728 40 3PY 0.30158 0.23762 -0.66108 -0.20619 -0.62673 41 3PZ 0.23658 -0.60990 -0.16124 0.06852 0.11660 42 4XX 0.01559 0.01053 -0.06920 0.00529 -0.02851 43 4YY -0.05152 -0.02046 0.04162 -0.02084 -0.02729 44 4ZZ 0.01125 0.00604 -0.02808 0.03151 0.04201 45 4XY 0.01268 0.00257 0.01323 0.01885 0.03319 46 4XZ -0.06734 -0.01627 -0.01439 0.00692 -0.00180 47 4YZ -0.04204 0.02417 -0.01174 0.00170 -0.00216 48 5 H 1S -0.25423 -0.13446 0.36043 -0.12555 -0.06542 49 2S 0.31550 0.26656 -0.63214 0.03440 -0.23271 50 6 C 1S -0.01848 -0.00450 0.01577 0.01223 0.02997 51 2S 0.07046 0.06482 -0.31709 0.16218 0.09407 52 2PX 0.09962 -0.00574 -0.03522 -0.01806 -0.11207 53 2PY 0.05525 0.09272 -0.37546 0.02438 -0.01165 54 2PZ -0.47737 -0.15601 -0.23080 0.07739 -0.02446 55 3S -0.24521 -0.08092 1.13548 -0.42942 -0.28883 56 3PX 0.01997 -0.02662 -0.18540 -0.12021 -0.14042 57 3PY 0.08581 -0.17806 0.21905 0.13344 0.26065 58 3PZ 0.64485 0.56414 0.40301 -0.18853 -0.04053 59 4XX -0.02110 0.01811 -0.03069 0.01554 0.02054 60 4YY 0.00590 0.00945 -0.08395 0.04825 0.05534 61 4ZZ 0.00204 -0.01872 0.09935 -0.02487 -0.02709 62 4XY -0.01920 -0.00593 0.07789 -0.01424 -0.02297 63 4XZ 0.00962 0.02115 -0.00415 -0.00323 -0.00590 64 4YZ 0.16672 0.01520 0.05508 -0.00484 0.01902 65 7 H 1S 0.38188 -0.03799 0.57166 -0.04584 0.14749 66 2S -0.88212 -0.20136 -1.03057 0.21715 -0.07465 67 8 H 1S -0.10133 0.06844 -0.25997 0.17906 0.35849 68 2S 0.08016 -0.12154 0.36297 0.04227 -0.05008 69 9 H 1S -0.65687 -0.15392 0.19052 0.02857 0.06373 70 2S 0.97035 0.51241 -0.12325 -0.07652 -0.02759 71 10 C 1S -0.01096 -0.00495 -0.02037 0.00209 0.00506 72 2S 0.00514 -0.09329 -0.10207 -0.00719 -0.27436 73 2PX -0.08455 -0.03989 0.01287 -0.03628 0.00034 74 2PY -0.10260 -0.14167 0.09896 -0.06378 -0.20543 75 2PZ 0.12521 -0.45515 -0.05431 -0.44456 0.30194 76 3S 0.15847 0.34200 0.03120 -0.34463 -0.04002 77 3PX 0.25508 0.13322 -0.36095 -0.21955 -0.39788 78 3PY 0.39122 0.30279 -0.31639 -0.05547 0.19548 79 3PZ -0.26351 0.60302 0.01738 0.84774 -0.60100 80 4XX -0.00440 -0.01237 -0.02270 -0.01878 -0.08909 81 4YY -0.01706 0.04810 0.00256 0.08385 0.08692 82 4ZZ 0.01047 -0.05205 -0.01737 -0.07473 -0.05724 83 4XY -0.02484 -0.00147 0.00449 0.05087 0.04768 84 4XZ 0.02260 -0.12035 -0.03118 -0.10640 0.09336 85 4YZ 0.00141 -0.05876 -0.01619 -0.00513 0.06510 86 11 H 1S -0.17244 0.32994 -0.00164 0.22154 -0.39149 87 2S 0.38566 -0.64397 -0.26128 -0.66893 0.75359 88 12 H 1S -0.07153 0.13776 -0.13097 0.35452 0.52199 89 2S -0.20086 -0.47000 0.22582 -0.35048 -0.65168 90 13 H 1S 0.03185 -0.54792 -0.21629 -0.48638 0.23473 91 2S -0.13152 0.94853 0.04574 1.03561 -0.63304 92 14 S 1S 0.00009 0.00164 0.00778 0.00703 0.01364 93 2S -0.00132 -0.00684 0.00138 -0.00305 -0.00140 94 2PX -0.00674 -0.00228 -0.00996 0.00189 -0.00399 95 2PY 0.00817 0.00001 -0.02663 -0.02248 -0.03931 96 2PZ -0.03057 0.01327 0.00200 0.01077 -0.01031 97 3S -0.00188 0.02817 0.21928 0.18774 0.37699 98 3PX 0.02144 -0.00865 0.03898 -0.03226 -0.02525 99 3PY -0.03545 -0.02588 0.10257 0.08013 0.14293 100 3PZ 0.13027 -0.06463 -0.01237 -0.05057 0.05070 101 4S -0.10222 -0.36641 -0.42635 -0.59433 -1.10414 102 4PX -0.12010 -0.18988 -0.13422 -0.22636 -0.42994 103 4PY 0.04297 -0.13253 -0.34450 -0.31841 -0.61106 104 4PZ -0.18071 0.05584 -0.00608 0.05721 -0.04087 105 5XX 0.03371 0.05155 0.18832 -0.02271 0.01651 106 5YY 0.18532 -0.01613 -0.04981 -0.09627 -0.10846 107 5ZZ -0.21881 -0.05118 -0.13173 0.11451 0.08942 108 5XY -0.15741 -0.06005 -0.06147 0.05961 0.00502 109 5XZ -0.36003 0.31501 -0.12956 -0.48279 0.21868 110 5YZ -0.12030 -0.48663 0.00127 0.41651 -0.18162 66 67 68 69 70 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.91121 0.92344 0.93415 0.95942 0.97076 1 1 C 1S -0.01522 0.00765 0.04412 0.00069 0.01096 2 2S -0.26278 0.15372 0.75522 0.13981 0.15882 3 2PX 0.12080 -0.03027 -0.34531 -0.01209 -0.11627 4 2PY -0.01918 -0.10700 -0.14036 -0.14119 -0.11242 5 2PZ -0.03124 -0.12317 0.07020 0.15661 -0.26650 6 3S 0.87898 0.46933 -1.26772 0.19516 -0.76494 7 3PX -0.72795 1.35787 1.15239 -0.10806 0.09952 8 3PY 0.07849 0.16964 1.16144 0.51876 0.54378 9 3PZ 0.12290 0.32957 -0.25730 -0.51728 1.01673 10 4XX -0.06574 0.12500 0.08426 0.01390 -0.01161 11 4YY 0.00783 -0.03363 0.12185 0.03576 0.04115 12 4ZZ 0.01574 -0.01946 -0.03533 -0.00215 -0.00002 13 4XY -0.05640 -0.01958 0.04470 -0.06871 0.02986 14 4XZ 0.01597 0.03090 -0.02206 -0.04969 0.08589 15 4YZ 0.01394 0.05204 -0.03031 -0.05152 0.09290 16 2 N 1S 0.01261 0.00224 0.00167 -0.00403 -0.01064 17 2S -0.16305 0.19569 0.10932 -0.13096 0.03725 18 2PX -0.15147 0.09378 -0.08533 -0.10499 0.03704 19 2PY -0.22951 0.10399 -0.08777 -0.17949 -0.00257 20 2PZ 0.07494 0.11673 -0.12547 -0.09886 0.26855 21 3S 0.06214 -0.46900 -0.44714 0.00502 -0.22884 22 3PX 0.37009 -0.46604 -0.22179 0.34221 -0.17309 23 3PY 0.60599 -0.51182 0.60506 0.49179 0.19498 24 3PZ -0.14013 -0.26852 0.26887 0.28444 -0.75289 25 4XX 0.00076 0.03944 0.00248 -0.06177 -0.05189 26 4YY -0.02929 0.03546 0.01404 -0.02460 -0.00930 27 4ZZ -0.03019 0.01261 0.00750 -0.01035 0.05089 28 4XY 0.03899 0.03114 -0.03638 0.05321 -0.05054 29 4XZ -0.01591 -0.01299 0.02256 0.02439 -0.02259 30 4YZ -0.01216 -0.04133 0.03343 0.03074 -0.05363 31 3 H 1S 0.25226 0.20217 -0.28326 0.03270 -0.27338 32 2S -0.74594 0.28527 0.29659 -0.50802 0.35651 33 4 N 1S -0.01914 0.00937 -0.00461 0.00301 0.00196 34 2S 0.21120 -0.25178 0.19685 0.05352 0.16056 35 2PX 0.17097 -0.34581 -0.15089 -0.10153 0.11963 36 2PY -0.46208 0.42612 -0.18559 0.04752 -0.16713 37 2PZ 0.00526 0.07188 -0.04581 -0.11196 0.21223 38 3S -0.33133 -0.09456 -0.45951 -0.00423 -0.19149 39 3PX -0.25561 1.33439 0.22247 0.26667 -0.55953 40 3PY 0.79271 -1.15556 0.10362 -0.21172 0.37557 41 3PZ -0.02630 -0.23185 0.13375 0.31354 -0.61438 42 4XX 0.05823 -0.08703 0.02908 0.02890 0.03674 43 4YY -0.07770 -0.02777 0.02838 0.00459 0.03970 44 4ZZ 0.09921 -0.03902 0.01526 -0.01003 0.01221 45 4XY 0.01747 -0.05090 -0.03003 -0.01456 0.01897 46 4XZ -0.01020 -0.00583 0.00102 0.00914 -0.02456 47 4YZ 0.00608 0.02859 -0.01539 -0.02971 0.04792 48 5 H 1S -0.52890 0.11754 -0.05983 -0.00633 0.03561 49 2S 1.29651 -1.06469 0.14767 -0.07781 0.36840 50 6 C 1S 0.02971 0.00063 0.00912 -0.00495 0.01167 51 2S -0.66179 -0.73178 -0.58785 0.00896 0.13600 52 2PX -0.26906 -0.34896 -0.19382 0.02111 0.02704 53 2PY -0.05692 0.10158 -0.13584 0.05814 -0.13694 54 2PZ -0.02842 0.05833 -0.07432 -0.06875 0.09606 55 3S 1.20807 1.49539 1.32395 -0.11570 -0.09749 56 3PX 0.40795 0.45003 0.56817 -0.10352 0.06172 57 3PY 0.18555 0.32160 0.12097 0.08728 -0.14322 58 3PZ 0.06461 0.03214 0.07164 0.00236 0.09122 59 4XX -0.01969 -0.04513 -0.07731 0.01449 0.00227 60 4YY 0.00324 0.02464 -0.03348 0.02445 -0.03355 61 4ZZ -0.06751 -0.09261 0.03143 -0.04391 0.06895 62 4XY -0.08088 -0.08356 -0.02908 -0.02530 0.04017 63 4XZ -0.00628 0.00127 -0.01302 -0.00864 0.02693 64 4YZ 0.00758 -0.02986 0.01451 0.03136 -0.05379 65 7 H 1S 0.19473 -0.08070 0.34065 -0.01043 -0.01150 66 2S -0.37310 -0.28941 -0.71124 -0.00983 0.06092 67 8 H 1S 0.65173 0.42246 0.03924 0.07459 -0.17719 68 2S -0.98452 -0.89923 -0.52114 -0.03324 0.19614 69 9 H 1S 0.15184 0.14155 0.20399 -0.20827 0.32586 70 2S -0.25932 -0.57120 -0.51124 0.26517 -0.27861 71 10 C 1S -0.00923 -0.00290 0.00932 0.01243 0.01851 72 2S -0.09515 0.16642 0.23005 -1.09707 -0.68215 73 2PX 0.03255 0.01899 -0.22222 0.32152 0.15252 74 2PY 0.06983 0.00761 -0.26188 -0.32050 -0.14888 75 2PZ 0.03365 -0.07038 -0.00895 -0.07883 0.02789 76 3S 0.29288 -0.33571 -0.76016 2.66388 1.40538 77 3PX -0.06006 0.16409 0.03563 -0.48178 -0.43760 78 3PY -0.11081 0.16271 0.08885 0.58529 0.24287 79 3PZ -0.01495 0.26870 -0.11610 0.01459 0.35899 80 4XX -0.00966 -0.00330 0.04623 -0.07987 -0.03648 81 4YY -0.03633 -0.03388 0.10561 -0.06261 -0.04113 82 4ZZ 0.02926 0.05414 -0.12036 0.00287 -0.00774 83 4XY -0.01409 -0.02924 0.05693 0.04595 0.05497 84 4XZ 0.00156 -0.01727 0.01688 -0.02517 0.01664 85 4YZ -0.01037 -0.01465 0.03834 -0.02894 0.04625 86 11 H 1S 0.02284 0.09750 -0.24055 0.50446 0.10878 87 2S -0.14440 -0.08485 0.49626 -1.08059 -0.64474 88 12 H 1S -0.24298 -0.10747 0.51178 0.24131 0.27936 89 2S 0.23475 0.10723 -0.47472 -1.03268 -0.65959 90 13 H 1S 0.04594 0.05120 -0.22247 0.27348 0.38519 91 2S -0.18214 0.23495 0.35056 -0.80931 -0.56342 92 14 S 1S 0.00517 -0.00298 -0.00290 -0.00733 -0.00394 93 2S -0.00237 0.00381 0.00237 -0.00213 0.00211 94 2PX -0.02426 0.00152 0.00796 -0.01337 -0.01745 95 2PY 0.01811 -0.01718 -0.02063 0.02130 0.01561 96 2PZ -0.00093 -0.00383 0.00128 0.00635 -0.00440 97 3S 0.13701 -0.07397 -0.08551 -0.20681 -0.10810 98 3PX 0.08702 0.01713 0.04219 0.07300 0.11053 99 3PY -0.11925 0.11845 0.16649 -0.10324 -0.05435 100 3PZ 0.00317 0.01297 -0.00477 -0.02753 0.01423 101 4S -0.68133 0.68807 1.40496 0.47239 0.56333 102 4PX -0.40440 0.24824 0.77168 0.04534 0.12739 103 4PY -0.17002 0.22674 0.51970 0.23337 0.31774 104 4PZ -0.01863 -0.10984 0.03427 0.17214 -0.28165 105 5XX -0.12572 0.06647 0.20758 0.13658 0.00252 106 5YY -0.05993 0.21879 -0.01044 0.02269 0.02656 107 5ZZ 0.18056 -0.27235 -0.15155 -0.18003 -0.01607 108 5XY 0.00112 -0.20902 0.13713 -0.29234 0.01987 109 5XZ -0.07238 -0.17737 0.09726 0.15342 -0.39200 110 5YZ 0.00487 -0.16653 0.06171 0.28024 -0.38594 71 72 73 74 75 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.99067 1.02540 1.06127 1.11961 1.23342 1 1 C 1S -0.01020 -0.00431 0.03688 -0.04358 0.00252 2 2S -0.28841 -0.05098 0.31562 0.49067 0.05273 3 2PX 0.05526 -0.03213 0.25513 -0.28225 -0.17343 4 2PY 0.05756 0.04615 0.30245 -0.22031 0.11859 5 2PZ 0.08145 0.01066 -0.02677 -0.00806 -0.00499 6 3S -1.64281 0.34839 -2.08264 -1.01549 -0.83326 7 3PX -0.51423 0.09235 -1.50022 -0.80253 0.62717 8 3PY -1.12267 0.11429 -1.06838 -0.33653 -0.81648 9 3PZ -0.35588 -0.02830 0.16094 0.10091 0.05062 10 4XX -0.02159 -0.02577 0.04568 -0.05763 0.09412 11 4YY -0.11819 0.01575 0.04787 -0.00192 -0.10635 12 4ZZ 0.03345 0.00490 -0.08221 0.07373 0.00010 13 4XY 0.08246 -0.00541 0.04953 -0.09174 -0.00712 14 4XZ -0.03139 0.00119 0.02948 0.02820 0.01800 15 4YZ -0.03596 -0.00043 -0.01144 -0.00735 0.01806 16 2 N 1S -0.01444 0.00696 -0.01164 -0.01083 -0.03733 17 2S 0.18372 0.40436 -0.26769 -0.20970 -0.80053 18 2PX 0.11451 -0.14752 -0.08009 0.09202 -0.42372 19 2PY 0.51727 -0.32166 -0.08180 0.09939 0.17739 20 2PZ -0.20554 0.01645 0.09625 0.01968 0.06378 21 3S 0.04220 -0.66485 1.03652 0.67064 2.24257 22 3PX -0.01305 0.10094 1.29435 0.37600 1.48818 23 3PY -1.95557 0.69248 -0.21245 -0.25228 -0.87424 24 3PZ 0.43710 -0.03305 -0.25817 -0.08193 -0.19242 25 4XX 0.04743 0.08075 -0.07567 -0.08068 -0.18490 26 4YY 0.00052 0.09459 0.02491 -0.00324 -0.21928 27 4ZZ 0.05750 0.00415 -0.07485 -0.00163 0.03392 28 4XY -0.08697 -0.04180 -0.03424 0.00587 -0.06255 29 4XZ 0.01058 0.00542 0.02383 0.04214 0.09401 30 4YZ 0.02408 0.00513 0.02912 0.02355 0.01059 31 3 H 1S -0.30818 0.03644 -0.21984 -0.27981 -0.25007 32 2S 1.59946 -0.23064 -0.63536 0.02933 -0.49817 33 4 N 1S -0.01110 -0.00507 -0.02278 -0.00551 0.02789 34 2S -0.15019 -0.38736 -0.53404 -0.26730 0.62834 35 2PX 0.15430 0.28166 -0.02188 0.14109 -0.03094 36 2PY -0.02407 0.12997 0.11881 0.10443 0.38019 37 2PZ -0.07886 -0.02828 0.02272 0.01596 0.02342 38 3S 0.48586 0.51015 1.82464 0.70699 -1.58686 39 3PX -0.88130 -0.54402 -0.58578 -0.92870 -0.05820 40 3PY 0.37091 -0.37189 -0.26206 -0.11220 -1.31227 41 3PZ 0.25797 0.05484 -0.07936 -0.05930 -0.11648 42 4XX -0.04252 -0.08567 -0.09313 -0.03009 0.21035 43 4YY -0.01606 -0.10970 -0.07954 -0.05987 0.09341 44 4ZZ -0.00365 0.00533 -0.08438 -0.01436 -0.01907 45 4XY -0.01466 0.07163 -0.06459 0.02819 0.05543 46 4XZ 0.01717 0.00236 -0.03673 -0.02555 0.00886 47 4YZ -0.02506 -0.00428 0.00482 -0.00835 0.08282 48 5 H 1S 0.00097 -0.06137 -0.13165 0.03843 -0.32150 49 2S 0.11923 -0.17951 -0.49624 -0.06042 -0.29387 50 6 C 1S -0.00688 0.00369 -0.05562 -0.03026 0.01618 51 2S -0.78598 -0.00195 -0.78373 -0.64291 0.29935 52 2PX -0.23031 0.05379 0.11445 0.07240 -0.29101 53 2PY -0.02835 -0.06171 0.01730 -0.04087 0.14966 54 2PZ 0.01126 -0.00338 -0.01014 0.00190 -0.03917 55 3S 2.24503 0.21174 1.93839 1.88400 0.25312 56 3PX 0.76544 -0.23557 -0.35208 -0.16721 -0.03681 57 3PY -0.46249 0.07448 0.17331 -0.09834 -0.57370 58 3PZ -0.20810 -0.05877 0.09775 0.01702 0.05539 59 4XX -0.08098 0.01977 -0.04536 -0.00175 0.00330 60 4YY -0.08741 -0.01452 -0.00612 -0.06871 0.16816 61 4ZZ 0.07737 0.00469 -0.08588 -0.01005 -0.11342 62 4XY 0.03854 0.03511 -0.02723 0.02398 0.07732 63 4XZ -0.01486 -0.00779 0.02037 0.02097 -0.03339 64 4YZ -0.00362 0.00703 0.00385 -0.00186 0.04329 65 7 H 1S 0.30520 0.00648 -0.30395 -0.10271 0.05176 66 2S -0.58352 -0.04147 -0.29295 -0.34063 0.13863 67 8 H 1S -0.18467 -0.02078 -0.12515 -0.17424 0.07933 68 2S -0.74186 0.18278 -0.15685 -0.19038 -0.30390 69 9 H 1S 0.26156 -0.02929 -0.29352 -0.09024 -0.00453 70 2S -0.84692 -0.03939 -0.16093 -0.31510 0.36327 71 10 C 1S 0.02298 0.01918 -0.05725 -0.01987 -0.00045 72 2S -0.23628 0.22761 -0.95200 -0.07077 0.13127 73 2PX 0.22202 -0.11807 -0.02035 -0.00440 0.11046 74 2PY 0.11177 -0.28656 -0.02421 0.06148 -0.03787 75 2PZ -0.08551 -0.04806 0.05659 0.03282 0.04960 76 3S 0.95259 -0.50119 2.93087 0.29977 0.42795 77 3PX 0.08101 0.20143 0.14480 0.03945 0.17133 78 3PY 0.24268 0.33423 -0.15732 -0.32620 -0.27599 79 3PZ 0.01931 0.11489 0.02597 -0.01935 0.02169 80 4XX -0.01381 0.05219 -0.01414 0.00905 0.05651 81 4YY -0.03692 0.01812 -0.05033 0.01030 -0.05061 82 4ZZ 0.04938 -0.03665 -0.08637 -0.03951 0.02708 83 4XY -0.05289 0.03432 0.01055 0.03082 -0.02817 84 4XZ -0.02143 0.00036 0.00674 -0.00430 -0.04051 85 4YZ -0.05535 0.00923 0.04568 0.04680 0.08923 86 11 H 1S 0.37361 0.05404 -0.34901 -0.21685 -0.07147 87 2S -0.48600 0.17682 -0.37170 0.13122 0.00331 88 12 H 1S -0.03277 0.25084 -0.21726 -0.01094 0.02329 89 2S -0.21577 -0.35436 -0.41771 0.09694 0.18608 90 13 H 1S 0.16816 0.01948 -0.21821 -0.14924 0.01235 91 2S -0.21187 0.31320 -0.49930 0.04014 -0.05832 92 14 S 1S -0.00386 0.00035 -0.00949 0.00965 0.00211 93 2S 0.00150 -0.00090 -0.01430 0.02916 -0.00021 94 2PX -0.00189 -0.01404 0.03135 0.01683 -0.00041 95 2PY 0.02283 0.00879 0.02254 0.00234 -0.01346 96 2PZ -0.00084 0.00121 0.00272 0.00139 0.00331 97 3S -0.10296 0.00540 -0.29374 0.35988 0.05660 98 3PX -0.01072 0.08807 -0.19267 -0.02022 0.01269 99 3PY -0.11978 -0.06969 -0.15104 0.04167 0.07597 100 3PZ 0.00575 -0.00658 -0.01266 -0.00815 -0.01667 101 4S -0.25200 0.01335 -0.15870 -0.98981 0.02503 102 4PX -0.25717 -0.25029 0.09387 -0.41517 -0.11493 103 4PY 0.06963 0.24163 -0.01277 -0.56440 0.14125 104 4PZ 0.09198 0.02208 -0.00215 0.00348 0.01418 105 5XX -0.16636 -0.64198 -0.00809 -0.27211 -0.19139 106 5YY 0.08886 0.69857 -0.02596 -0.25609 0.16370 107 5ZZ 0.07045 -0.05602 -0.02618 0.58326 0.04174 108 5XY 0.16798 -0.01484 0.39458 -0.63706 0.06875 109 5XZ 0.11824 0.03754 -0.02610 0.01619 0.01096 110 5YZ 0.09867 0.01857 -0.01006 0.00285 -0.00285 76 77 78 79 80 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.29317 1.33826 1.40335 1.42101 1.46256 1 1 C 1S 0.03015 -0.00911 0.02104 0.01023 -0.02444 2 2S 0.73649 -0.26155 0.29693 0.19169 -0.38453 3 2PX -0.33882 0.18406 0.14798 0.05257 -0.04603 4 2PY -0.15424 0.00797 -0.09759 -0.10790 -0.01097 5 2PZ 0.03040 0.00205 0.02780 -0.03511 0.02048 6 3S -2.09982 0.98625 -1.05958 -0.73525 1.55212 7 3PX 2.37318 -1.13499 -0.03149 -0.42138 -0.88210 8 3PY 1.27958 0.75664 2.78042 1.60983 -0.21724 9 3PZ -0.17727 0.06222 0.11825 -0.05018 0.17133 10 4XX 0.06889 -0.07974 -0.02378 -0.00186 -0.04431 11 4YY 0.03441 0.02277 0.08265 0.04436 0.01092 12 4ZZ -0.00939 0.01983 -0.04847 -0.01743 0.00518 13 4XY 0.08982 -0.01860 -0.01265 0.02726 -0.00115 14 4XZ -0.15772 -0.25266 0.05877 0.33739 0.05336 15 4YZ 0.12747 0.33609 -0.16006 0.03250 -0.12011 16 2 N 1S 0.00302 0.00866 -0.01940 0.01569 0.04291 17 2S -0.19129 0.22795 -0.39095 0.18983 0.64973 18 2PX 0.16558 0.01484 0.19726 0.05695 -0.21568 19 2PY 0.12440 -0.07809 -0.02609 0.00708 0.02744 20 2PZ -0.06583 -0.00538 0.04992 0.04965 0.04913 21 3S -0.09095 -0.82812 0.64874 -1.04094 -2.50381 22 3PX -1.25360 0.09155 -1.62423 -0.44904 1.58899 23 3PY -0.49767 0.79785 1.21338 0.43552 -0.16325 24 3PZ 0.15377 -0.16202 -0.08894 0.03904 -0.15111 25 4XX -0.06375 -0.00572 -0.15250 0.09089 0.17991 26 4YY -0.02572 0.07337 -0.04582 0.02517 0.09326 27 4ZZ 0.02173 0.00420 0.01478 -0.03931 -0.02212 28 4XY 0.07084 -0.05905 0.02836 0.05607 -0.08996 29 4XZ -0.14459 0.05839 -0.23662 0.40525 -0.27194 30 4YZ -0.16150 -0.31955 0.14159 0.09748 0.17601 31 3 H 1S 0.35197 -0.10975 0.11807 0.08248 -0.14076 32 2S 0.32004 -0.21828 -0.30191 0.15988 0.00020 33 4 N 1S -0.01536 0.01806 0.01657 -0.02249 0.00035 34 2S -0.42441 0.33151 0.15704 -0.36512 0.18563 35 2PX 0.15282 0.06369 0.29495 0.11112 -0.10960 36 2PY 0.05988 0.03607 0.17710 0.03355 0.05958 37 2PZ -0.04471 0.01464 -0.03296 -0.04936 -0.01933 38 3S 0.64508 -0.91411 -0.74594 1.45926 -0.06371 39 3PX -0.04693 -0.91339 -2.09511 -0.74331 0.25397 40 3PY -0.75200 -0.39717 -1.68824 -0.40722 0.03796 41 3PZ 0.18058 0.04568 -0.09014 -0.03079 -0.13531 42 4XX -0.07382 0.08303 0.07353 -0.11100 0.01093 43 4YY -0.16235 0.05060 -0.05921 -0.11839 0.05604 44 4ZZ 0.04200 0.00757 0.04393 0.08099 -0.00369 45 4XY 0.00972 -0.01816 0.07535 0.01185 -0.01048 46 4XZ 0.20268 0.34655 -0.08500 -0.14710 0.04051 47 4YZ 0.07313 0.09547 0.10436 0.41406 0.39588 48 5 H 1S -0.22045 0.02783 -0.20018 -0.13109 -0.00258 49 2S -0.41591 0.13276 -0.26679 -0.15432 0.06551 50 6 C 1S 0.03777 -0.04926 -0.06207 0.00768 0.01280 51 2S 0.62481 -0.70654 -0.72737 0.18828 0.16111 52 2PX -0.09677 0.05030 -0.04294 -0.04457 -0.04370 53 2PY -0.05099 -0.04020 -0.16848 -0.06797 0.05649 54 2PZ -0.05807 -0.07302 -0.02795 -0.06676 -0.09058 55 3S -1.35449 2.47986 3.61134 -0.12775 -0.43638 56 3PX 0.12850 -0.51358 -1.01221 -0.02328 0.20538 57 3PY 0.16727 -0.22561 -0.30177 0.02794 -0.15615 58 3PZ -0.18548 -0.20680 -0.06707 0.11502 0.15142 59 4XX 0.00777 0.04338 0.03652 0.06193 0.06133 60 4YY 0.07622 -0.00493 0.01872 -0.09221 -0.00673 61 4ZZ -0.00492 -0.10672 -0.10564 0.05101 -0.04166 62 4XY 0.02808 0.04902 0.09513 0.02419 0.02177 63 4XZ -0.21478 -0.27367 -0.04671 -0.24425 -0.39280 64 4YZ -0.00434 -0.00985 0.02254 0.04543 0.00985 65 7 H 1S 0.19065 -0.10029 -0.32067 0.04657 0.10543 66 2S 0.20696 -0.24618 -0.35394 -0.11428 0.00104 67 8 H 1S 0.12031 -0.19139 -0.23520 0.01484 0.01032 68 2S 0.27234 -0.20673 -0.08818 0.10025 -0.10739 69 9 H 1S 0.03471 -0.33424 -0.31250 0.00785 0.04244 70 2S 0.08778 -0.25849 -0.32700 0.09958 0.19102 71 10 C 1S -0.04043 0.02623 0.06931 0.01982 -0.04312 72 2S -0.72350 0.38665 0.87783 0.19394 -0.51033 73 2PX -0.08451 0.01254 -0.05926 0.00655 0.08501 74 2PY 0.20618 -0.11266 -0.06159 -0.02423 -0.06616 75 2PZ -0.03468 0.04737 -0.08219 0.06652 -0.09162 76 3S 1.10976 -0.93976 -3.55372 -0.67774 2.69563 77 3PX -0.19707 -0.07697 -0.81973 -0.10977 0.75692 78 3PY -0.16425 0.16039 0.65562 0.31871 -0.36868 79 3PZ -0.02170 0.17501 -0.00186 0.03595 0.09102 80 4XX -0.13861 0.09831 -0.03013 -0.05344 0.16113 81 4YY -0.00619 -0.02777 0.04612 -0.01757 0.01060 82 4ZZ 0.04253 -0.01542 0.07285 0.09490 -0.20312 83 4XY -0.03242 0.06283 0.08860 -0.09725 0.02978 84 4XZ 0.01284 -0.10196 0.15974 -0.17679 0.21251 85 4YZ -0.09670 0.12759 -0.23412 0.29213 -0.23438 86 11 H 1S -0.06120 -0.00783 0.38504 0.06633 -0.14947 87 2S -0.45366 0.13206 0.22261 0.08056 -0.20718 88 12 H 1S -0.10805 0.06912 0.22192 -0.00771 -0.16586 89 2S -0.05740 0.04489 0.24608 -0.06527 -0.27007 90 13 H 1S -0.13865 0.17668 0.23147 0.18743 -0.28334 91 2S -0.31757 0.19526 0.31801 0.00620 -0.07399 92 14 S 1S 0.01357 -0.00239 0.00837 0.00195 -0.00328 93 2S 0.00580 0.00086 -0.00829 -0.00252 0.01346 94 2PX -0.05893 -0.00173 -0.07881 -0.03984 0.03415 95 2PY -0.06686 0.02629 -0.01970 0.00196 0.02912 96 2PZ 0.00157 0.00149 0.00461 -0.00223 0.00594 97 3S 0.38931 -0.06396 0.20576 0.04159 -0.04704 98 3PX 0.41271 -0.01304 0.46717 0.23209 -0.20336 99 3PY 0.45239 -0.16505 0.13691 0.01369 -0.17328 100 3PZ -0.01019 -0.00841 -0.01960 -0.00799 -0.02256 101 4S 1.46061 -0.32625 1.11537 0.59207 -0.83095 102 4PX 0.49500 -0.07605 0.40464 0.27543 -0.22766 103 4PY 0.53549 -0.16795 0.38601 0.15913 -0.41471 104 4PZ 0.01567 0.01495 -0.04618 0.08108 -0.00727 105 5XX -0.06090 0.13606 0.22911 0.19941 0.00722 106 5YY 0.08758 -0.11983 -0.10104 -0.13265 -0.10934 107 5ZZ 0.06843 -0.03315 -0.08392 -0.04093 0.07873 108 5XY 0.20324 -0.03383 0.22206 0.07794 -0.18241 109 5XZ 0.02885 0.04690 -0.06299 0.11220 -0.05697 110 5YZ -0.01084 -0.02638 -0.04555 0.12772 -0.02454 81 82 83 84 85 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.53516 1.55158 1.61112 1.81827 1.88143 1 1 C 1S 0.01440 0.00537 0.00483 0.01037 0.03266 2 2S 0.17249 0.15373 0.03479 0.28680 0.36363 3 2PX 0.20271 0.13417 0.07235 0.26156 0.01233 4 2PY -0.09291 0.20287 -0.05288 -0.04924 0.08972 5 2PZ 0.02068 0.00474 -0.08139 0.00583 -0.00126 6 3S -2.66271 -0.93389 -0.90316 0.41272 -0.39080 7 3PX -3.56420 0.41829 -1.19646 1.15355 -0.48060 8 3PY 0.08281 -4.17551 -0.26710 0.22486 0.46168 9 3PZ 0.30392 -0.05140 -0.30536 -0.14293 0.01223 10 4XX -0.07886 0.12225 -0.02171 -0.17643 -0.23573 11 4YY 0.03053 -0.14593 0.01279 0.10027 -0.19406 12 4ZZ 0.03402 0.02808 0.00323 0.11272 0.56249 13 4XY 0.07631 0.01466 0.05365 -0.21593 0.24077 14 4XZ -0.20413 0.01284 0.28675 -0.11113 0.05353 15 4YZ -0.11300 0.00438 0.40030 -0.08369 -0.07051 16 2 N 1S -0.02112 -0.08917 -0.01003 0.01805 0.02093 17 2S -0.36578 -0.99593 -0.19716 0.16052 0.46179 18 2PX -0.22868 0.15960 -0.09776 -0.11588 -0.09416 19 2PY -0.03453 -0.11837 0.01654 0.22469 -0.20745 20 2PZ 0.04132 0.00286 -0.06386 -0.00979 0.00114 21 3S 1.40682 5.50195 0.69913 -0.88779 -1.22698 22 3PX 1.42605 -0.60829 0.59464 0.17228 0.41472 23 3PY 0.10617 -0.91859 -0.23820 -0.75230 0.36685 24 3PZ -0.21257 -0.08056 -0.01531 0.16028 0.06930 25 4XX 0.01972 -0.25778 -0.07719 -0.26275 -0.10643 26 4YY -0.09981 -0.19319 -0.03296 0.06648 -0.15978 27 4ZZ -0.01964 0.09797 0.05069 0.20944 0.41674 28 4XY -0.14774 0.04212 -0.18220 -0.02048 -0.17463 29 4XZ -0.02138 -0.06818 -0.21891 -0.01210 -0.04860 30 4YZ 0.09786 0.02099 -0.44373 0.03537 -0.01230 31 3 H 1S -0.38940 -0.15037 -0.10043 0.30447 0.26353 32 2S -0.36782 0.00961 -0.10621 0.10380 -0.26630 33 4 N 1S -0.09352 0.00282 -0.03210 0.01593 0.00966 34 2S -1.18131 -0.08717 -0.35076 0.20847 0.63711 35 2PX -0.04785 -0.18820 -0.07522 -0.21663 -0.00239 36 2PY 0.07482 -0.30906 0.04085 0.09806 0.19853 37 2PZ 0.03299 -0.01035 -0.07668 -0.00337 0.02229 38 3S 5.87245 -0.13595 1.91442 -0.87149 -1.02087 39 3PX -0.84527 1.86470 -0.03485 1.46594 -0.85027 40 3PY 0.59768 2.05899 0.18697 -0.94942 -0.56834 41 3PZ 0.06882 -0.03747 0.29646 0.04250 -0.06388 42 4XX -0.20987 -0.10984 -0.08401 -0.08694 -0.14366 43 4YY -0.28234 0.17342 -0.05060 0.10177 -0.13951 44 4ZZ 0.06940 -0.05835 0.02103 0.03841 0.48917 45 4XY -0.03820 -0.18524 0.04329 0.24915 -0.14591 46 4XZ 0.17785 0.04382 -0.29446 0.01691 -0.01723 47 4YZ -0.15750 0.24754 0.13573 -0.03759 -0.04112 48 5 H 1S -0.25312 0.28770 -0.12430 -0.27244 0.10355 49 2S -0.19263 0.41326 -0.07875 -0.37700 0.03351 50 6 C 1S 0.04601 0.00306 0.01750 0.01732 -0.03944 51 2S 0.66306 -0.08741 0.23124 0.02561 -0.14043 52 2PX 0.03069 0.25944 0.03290 0.07970 -0.15551 53 2PY 0.04679 0.07689 0.02409 0.00935 -0.14993 54 2PZ -0.03164 -0.03868 0.05391 0.00628 -0.02210 55 3S -2.45486 -1.66491 -0.98050 -0.43157 1.51600 56 3PX 0.39063 0.33542 0.14455 -0.25325 -0.39996 57 3PY 0.34907 0.53182 0.17746 0.51805 -0.08423 58 3PZ 0.02915 0.20586 -0.08029 0.01049 -0.04812 59 4XX -0.03857 0.06925 0.00791 0.49334 -0.19637 60 4YY -0.04078 -0.18218 -0.10388 -0.74784 0.05850 61 4ZZ 0.10866 0.09477 0.09430 0.24625 0.19344 62 4XY -0.05187 -0.12348 -0.03862 0.08806 -0.19843 63 4XZ -0.08161 -0.27955 0.19888 0.02206 -0.00617 64 4YZ -0.05974 -0.03041 0.04866 -0.05534 -0.03981 65 7 H 1S 0.21155 0.06569 0.01173 0.07210 -0.25142 66 2S 0.27899 -0.01157 0.18260 -0.12419 -0.07801 67 8 H 1S 0.24845 0.06061 0.09029 0.12020 -0.15005 68 2S 0.31211 0.19143 0.12470 0.22194 -0.01041 69 9 H 1S 0.10368 0.03487 0.12014 0.07333 -0.28931 70 2S 0.32728 0.13323 0.03912 -0.12021 -0.06739 71 10 C 1S 0.05547 0.02794 0.01425 -0.03128 -0.01572 72 2S 0.70794 0.41409 0.17282 -0.17686 -0.18744 73 2PX 0.07559 -0.07075 0.01178 0.10749 0.04378 74 2PY -0.14248 0.12209 -0.05880 -0.07187 -0.01946 75 2PZ 0.00917 -0.01473 -0.04482 0.00732 0.00284 76 3S -1.23576 -2.11756 -0.16976 1.11149 0.83956 77 3PX 0.01068 -0.60954 0.05188 0.26317 0.10863 78 3PY 0.37244 -0.03714 0.06828 -0.03343 -0.33987 79 3PZ 0.04700 -0.03261 0.20667 -0.13221 -0.09830 80 4XX 0.10472 -0.18431 0.14282 0.05997 -0.08439 81 4YY -0.00598 0.04255 -0.03252 -0.11133 -0.06247 82 4ZZ -0.04111 0.14497 -0.10351 0.07806 0.17968 83 4XY -0.00657 0.00754 0.11160 0.19726 -0.09549 84 4XZ 0.01368 0.02672 0.10469 -0.02714 -0.02580 85 4YZ -0.00578 -0.06479 -0.22882 0.11083 0.02819 86 11 H 1S 0.18100 0.10888 -0.01705 -0.13621 -0.11062 87 2S 0.26123 0.17372 -0.03006 -0.02919 -0.09562 88 12 H 1S 0.10426 0.19289 0.06460 -0.07394 0.01963 89 2S 0.01542 0.37804 -0.01436 -0.09004 0.04870 90 13 H 1S 0.19879 0.06038 0.06188 -0.19586 -0.16494 91 2S 0.23500 0.20293 0.16096 -0.13183 -0.13723 92 14 S 1S -0.01302 -0.01321 -0.00523 0.00734 -0.00071 93 2S -0.00577 -0.00685 0.00094 -0.02505 0.00646 94 2PX 0.00854 0.08036 0.00989 -0.02626 -0.00515 95 2PY 0.06658 0.00802 0.02431 -0.04612 0.00333 96 2PZ 0.00870 -0.00243 -0.02437 0.00466 0.00167 97 3S -0.40514 -0.40892 -0.15486 0.15096 -0.02590 98 3PX -0.07909 -0.48203 -0.06729 0.13482 0.03457 99 3PY -0.38133 -0.09327 -0.13850 0.23435 -0.01367 100 3PZ -0.02286 0.01459 0.08034 -0.01476 -0.00828 101 4S -0.42317 -0.74490 -0.25314 0.50138 0.02852 102 4PX 0.00281 -0.42641 -0.03800 0.21040 0.07630 103 4PY -0.24755 -0.01082 -0.12521 0.15412 -0.02795 104 4PZ -0.08618 0.01395 0.10919 0.01106 0.01119 105 5XX 0.24684 -0.33496 0.07278 -0.00349 0.06917 106 5YY -0.28183 0.30397 -0.08559 0.09355 -0.00839 107 5ZZ 0.04132 0.01460 0.02057 -0.12345 -0.00134 108 5XY -0.09689 -0.08358 -0.04776 0.17668 0.00108 109 5XZ -0.12465 0.01306 0.22851 -0.02767 -0.00578 110 5YZ -0.11891 0.00728 0.21101 -0.02695 0.00265 86 87 88 89 90 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.90519 1.98813 2.00813 2.03802 2.07657 1 1 C 1S -0.00542 0.01122 0.01366 -0.01603 -0.01339 2 2S 0.26442 0.03932 0.03451 -0.06124 -0.23018 3 2PX 0.01801 0.04092 0.01719 -0.03524 -0.04417 4 2PY 0.22768 0.11290 0.06839 0.05296 -0.06482 5 2PZ 0.00563 -0.00007 -0.02350 -0.04643 -0.01089 6 3S 1.76194 -0.36516 -1.11983 1.10408 0.09526 7 3PX -0.37380 -0.67242 -0.82371 0.18243 -1.44289 8 3PY 1.12384 0.22269 -0.79521 0.57472 0.95800 9 3PZ 0.10081 0.21527 -0.04243 -0.11921 -0.14372 10 4XX -0.24107 0.03087 -0.30185 0.14147 -0.01511 11 4YY 0.24909 -0.16521 0.19967 -0.04796 0.11570 12 4ZZ 0.04139 0.12273 0.10367 -0.13955 -0.10519 13 4XY 0.09761 -0.37599 -0.09776 -0.10130 0.14077 14 4XZ -0.02843 0.08646 0.09179 -0.21812 -0.22422 15 4YZ 0.09785 0.17976 -0.13153 -0.19257 -0.04360 16 2 N 1S 0.02061 -0.00442 0.00698 0.00170 -0.00140 17 2S 0.09110 0.45331 0.02606 0.09330 0.52723 18 2PX -0.00984 -0.30065 -0.10463 -0.01152 -0.25906 19 2PY -0.11470 0.05088 0.12932 -0.04374 0.04319 20 2PZ 0.03197 0.03705 -0.02040 0.01171 -0.04150 21 3S -1.07615 -0.82139 0.33358 -0.63606 -1.35108 22 3PX 0.25915 1.49334 0.20308 0.39795 0.69326 23 3PY 1.93835 0.33521 -0.49499 0.68926 0.52365 24 3PZ -0.19996 -0.39651 0.19055 0.05945 0.24951 25 4XX 0.19559 -0.09936 -0.22782 0.12269 -0.21148 26 4YY -0.14136 0.11638 0.02447 0.01273 0.10393 27 4ZZ -0.08980 0.06374 0.21876 -0.15245 0.12209 28 4XY -0.05652 0.41097 -0.15962 0.13113 0.06858 29 4XZ 0.00011 0.17589 -0.10209 -0.13143 -0.32581 30 4YZ -0.01383 0.00448 -0.12057 -0.30385 -0.02415 31 3 H 1S -0.30918 -0.60478 0.15834 -0.34092 -0.13523 32 2S -0.57784 -0.22077 0.21236 -0.24222 0.01901 33 4 N 1S -0.00018 0.00358 -0.00069 0.00056 -0.02947 34 2S 0.11231 -0.15332 -0.35625 0.22601 -0.40671 35 2PX -0.22925 0.11259 -0.25596 0.18117 0.10411 36 2PY 0.05268 0.01430 -0.20326 0.13964 -0.01510 37 2PZ 0.00334 0.00460 0.01582 0.05703 -0.02483 38 3S -0.21664 0.71304 1.12126 -0.57037 1.83375 39 3PX 0.26388 -0.29752 0.08959 -0.03615 -0.95785 40 3PY -0.62116 0.27053 1.68498 -0.77259 -0.16107 41 3PZ 0.01072 -0.05086 -0.15673 -0.17989 0.29311 42 4XX -0.01759 0.10774 0.11225 0.04010 -0.10850 43 4YY 0.10272 -0.27402 -0.17047 -0.03942 0.29025 44 4ZZ -0.06622 0.13767 0.07633 -0.02372 -0.21624 45 4XY 0.24912 -0.03620 0.30963 -0.11507 -0.12018 46 4XZ 0.05312 0.09580 -0.19041 -0.42733 -0.10688 47 4YZ 0.03013 -0.02388 -0.18198 -0.26136 0.27204 48 5 H 1S -0.16723 0.24646 0.57221 -0.15684 -0.42961 49 2S -0.14635 0.01240 0.38920 -0.17359 0.00477 50 6 C 1S -0.00153 0.01281 0.01747 -0.00610 0.00917 51 2S -0.19336 0.12034 -0.17534 0.12679 0.14739 52 2PX 0.10829 -0.04864 0.18806 -0.12552 -0.01140 53 2PY -0.01195 0.03446 0.17583 -0.08110 -0.06609 54 2PZ 0.00163 -0.01608 0.03719 0.06451 0.01242 55 3S 0.38867 -0.34391 -0.85985 0.35698 -0.07301 56 3PX -0.40507 0.20688 0.32251 -0.14370 0.29411 57 3PY 0.13473 -0.05725 -0.22318 0.12745 -0.34024 58 3PZ -0.04190 -0.01400 0.38500 0.53335 -0.17939 59 4XX 0.24167 -0.08216 -0.19065 0.06686 0.14571 60 4YY -0.13317 0.00387 0.43075 -0.28456 0.19313 61 4ZZ -0.13933 0.10972 -0.25360 0.23938 -0.33351 62 4XY 0.11471 0.03387 0.31582 -0.19050 -0.27339 63 4XZ 0.11136 0.01719 -0.36166 -0.41693 0.24890 64 4YZ 0.00189 -0.06873 0.20384 0.45371 0.12250 65 7 H 1S 0.06386 0.05244 -0.04146 -0.47626 0.17602 66 2S -0.09936 0.03993 0.01534 -0.14487 0.10477 67 8 H 1S 0.00942 0.07228 0.18708 -0.05512 -0.33029 68 2S 0.12062 -0.05126 -0.12887 0.05630 -0.06270 69 9 H 1S 0.01966 -0.04389 0.27803 0.26512 0.22031 70 2S -0.04933 0.06991 0.17362 0.06644 -0.02976 71 10 C 1S 0.01382 -0.02370 -0.00297 -0.00274 -0.00194 72 2S -0.01046 0.21426 0.06683 0.01043 0.31353 73 2PX -0.04670 0.27863 0.04043 0.03786 0.18263 74 2PY 0.06516 -0.12459 -0.05442 -0.00531 -0.12265 75 2PZ -0.00352 0.00581 0.00894 0.03017 -0.02168 76 3S -0.32472 0.94615 0.14092 0.17787 0.12811 77 3PX -0.30237 0.06729 -0.02765 0.00388 -0.16540 78 3PY -0.63663 -0.17686 -0.02466 -0.23586 0.04305 79 3PZ 0.10525 0.38893 -0.12581 0.04542 -0.29765 80 4XX -0.38804 -0.43754 -0.10722 -0.06224 -0.41466 81 4YY 0.17572 0.32068 -0.12273 0.09384 0.06429 82 4ZZ 0.19836 0.14454 0.23978 -0.04279 0.36792 83 4XY -0.72191 0.10243 0.05659 -0.17664 0.09317 84 4XZ 0.00845 0.11839 -0.12897 -0.21717 -0.09656 85 4YZ -0.22581 -0.34934 0.07158 -0.03262 0.31408 86 11 H 1S 0.02607 -0.25381 -0.12422 -0.09166 -0.00631 87 2S -0.16211 -0.16676 0.06048 -0.03263 0.08747 88 12 H 1S 0.14666 -0.25631 0.08687 -0.01760 -0.08160 89 2S 0.27817 -0.00142 -0.02419 0.07638 -0.01661 90 13 H 1S 0.08515 -0.03567 -0.11754 0.13868 -0.25212 91 2S -0.06515 0.07022 -0.02414 -0.06434 -0.06511 92 14 S 1S -0.00049 0.00544 -0.00253 0.00265 -0.00437 93 2S 0.00667 -0.04300 -0.02057 0.00246 0.01978 94 2PX 0.00663 -0.03250 0.00439 -0.00555 0.00917 95 2PY 0.00842 -0.01996 -0.00170 -0.00023 0.03427 96 2PZ 0.00022 -0.00165 -0.00076 0.00647 0.00346 97 3S 0.00871 0.05532 -0.13831 0.09528 -0.08552 98 3PX -0.02528 0.12075 -0.06347 0.03323 -0.03371 99 3PY -0.05431 0.05890 -0.02907 0.00520 -0.18448 100 3PZ -0.00347 0.00133 0.00459 -0.02150 -0.00984 101 4S -0.08895 0.07733 -0.15844 -0.03907 -0.29452 102 4PX 0.08219 0.08709 0.01008 -0.01315 -0.01951 103 4PY -0.15178 -0.00486 -0.07107 -0.04439 -0.20078 104 4PZ -0.00944 -0.03125 0.01247 0.02756 0.03811 105 5XX 0.03218 0.09962 0.01418 0.01321 0.07441 106 5YY -0.04103 -0.03856 0.02061 -0.03780 -0.11405 107 5ZZ 0.00291 -0.14774 -0.05138 0.00392 0.08257 108 5XY -0.06083 0.17096 0.06063 -0.00935 -0.10692 109 5XZ -0.00286 0.00490 0.00205 -0.02811 -0.00950 110 5YZ 0.00254 0.00829 0.00753 -0.03237 -0.01187 91 92 93 94 95 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.09771 2.15870 2.17446 2.20986 2.22265 1 1 C 1S 0.00572 -0.04663 0.00693 -0.00045 0.01021 2 2S 0.08141 -0.48857 0.10533 -0.10296 0.13012 3 2PX -0.03409 -0.03970 0.05231 0.01378 0.12605 4 2PY 0.17008 -0.12329 -0.02125 -0.12870 -0.08727 5 2PZ 0.00140 0.00451 0.02800 0.02269 -0.03020 6 3S 0.15080 1.80795 -0.45599 -0.28800 -0.86850 7 3PX 0.12949 0.22812 -0.03545 0.18797 0.44112 8 3PY -0.30532 0.05277 0.06617 -0.51160 -0.74699 9 3PZ -0.14577 0.07584 0.29032 -0.07937 -0.11445 10 4XX 0.14768 -0.09399 -0.05671 -0.22292 -0.37786 11 4YY -0.21190 0.48998 -0.00226 0.22409 0.29959 12 4ZZ 0.05814 -0.52389 0.07880 -0.00980 0.08415 13 4XY -0.21065 -0.09875 0.05105 0.17621 -0.05699 14 4XZ -0.24856 0.13487 0.13468 -0.43455 -0.00676 15 4YZ 0.12401 0.10998 0.47192 0.11469 -0.06029 16 2 N 1S 0.00292 0.00292 -0.00370 -0.00780 -0.01461 17 2S -0.00949 -0.15935 -0.05891 -0.23852 -0.53471 18 2PX 0.06662 -0.10407 -0.00418 -0.01270 -0.02737 19 2PY -0.09971 0.22432 0.02582 0.12090 0.23520 20 2PZ -0.04927 -0.01433 -0.02498 0.03899 -0.01220 21 3S 0.16033 -0.18826 0.21154 0.80667 1.54515 22 3PX 0.17129 0.06325 -0.07914 -0.45040 0.04053 23 3PY 0.33983 0.17623 -0.16153 -0.59828 -0.81569 24 3PZ 0.17377 0.02686 -0.21732 -0.19410 0.10395 25 4XX 0.19963 -0.19504 0.01899 -0.11983 0.00294 26 4YY -0.12453 0.24644 -0.03085 0.13336 0.13956 27 4ZZ -0.03101 -0.17534 0.00409 -0.04023 -0.20153 28 4XY 0.07266 -0.16729 0.03996 -0.09988 0.14619 29 4XZ -0.39986 -0.07806 0.06005 0.36680 -0.19959 30 4YZ 0.09213 0.08510 0.32289 0.19806 -0.08673 31 3 H 1S -0.25262 0.06415 0.02871 0.26229 -0.19731 32 2S -0.16950 -0.10505 0.03693 0.14639 0.07350 33 4 N 1S 0.01604 -0.01319 -0.00436 -0.00602 -0.00466 34 2S -0.04303 0.32079 0.00996 0.09413 0.30572 35 2PX 0.00874 0.10850 -0.00690 -0.10804 -0.12200 36 2PY -0.04768 0.14788 0.01959 -0.00045 0.09226 37 2PZ -0.02258 0.01048 0.07389 0.03502 -0.01079 38 3S -0.32050 -0.55399 0.17552 -0.08086 -0.32997 39 3PX 0.20726 0.56803 -0.07599 0.33885 0.68470 40 3PY 0.35955 0.09883 -0.10234 0.43785 0.45424 41 3PZ 0.22670 -0.08045 -0.29924 0.22295 0.07198 42 4XX 0.19339 0.08126 -0.06425 -0.03410 -0.11116 43 4YY -0.39578 -0.10524 0.10519 -0.00223 -0.00749 44 4ZZ 0.15366 0.01885 -0.02122 0.08976 0.20190 45 4XY 0.05876 -0.04290 0.02940 0.05637 0.17369 46 4XZ -0.06706 0.08539 0.02460 -0.02458 -0.06258 47 4YZ 0.32077 -0.07676 -0.34101 0.37043 0.07517 48 5 H 1S 0.43018 0.13147 -0.11698 0.12603 0.19764 49 2S 0.02632 0.10100 -0.02640 0.14129 0.09649 50 6 C 1S -0.00004 0.00906 -0.00063 0.00430 0.01084 51 2S -0.10325 0.17031 0.02328 -0.01867 0.02523 52 2PX 0.01853 -0.03855 0.00401 0.04761 0.06835 53 2PY 0.08179 0.05013 -0.03322 0.05573 0.05315 54 2PZ 0.01590 -0.02693 0.05479 0.07507 -0.02262 55 3S -0.09277 -0.49383 0.04299 -0.37023 -0.57711 56 3PX -0.18717 0.29407 0.02838 0.09977 0.34158 57 3PY 0.20836 0.34002 -0.08500 0.15176 0.11400 58 3PZ -0.12239 0.00096 0.35308 0.03573 -0.05078 59 4XX -0.21406 -0.37766 0.13352 -0.31315 -0.16599 60 4YY -0.11957 -0.07425 -0.00863 0.04195 0.12913 61 4ZZ 0.33501 0.45828 -0.13007 0.27475 0.05991 62 4XY 0.32562 -0.23651 -0.16164 -0.00832 -0.24308 63 4XZ 0.23818 -0.10102 -0.21947 0.23444 -0.02344 64 4YZ 0.11854 -0.25279 0.36427 0.61395 -0.22435 65 7 H 1S -0.17793 -0.05449 -0.20548 -0.42758 0.12513 66 2S 0.05264 -0.00662 -0.03504 0.17966 0.01349 67 8 H 1S 0.36549 0.11044 -0.15988 0.15524 -0.07775 68 2S 0.02993 -0.02375 0.01574 -0.01241 -0.02121 69 9 H 1S -0.11325 -0.29912 0.33243 0.24376 -0.13503 70 2S -0.03036 0.07878 0.01583 -0.10070 0.06538 71 10 C 1S -0.00116 0.00066 0.00291 0.00706 0.00637 72 2S -0.05939 0.05607 0.02332 -0.01886 0.03473 73 2PX -0.02223 -0.01939 0.01300 -0.06138 0.03662 74 2PY 0.02892 -0.05178 0.02446 0.02619 0.08249 75 2PZ -0.06367 -0.03088 -0.10513 0.03066 0.00339 76 3S 0.07568 -0.09493 -0.09424 -0.30913 -0.13457 77 3PX 0.04118 -0.16686 0.03121 -0.06169 0.17719 78 3PY -0.15305 -0.30631 0.24083 0.21292 0.52827 79 3PZ -0.42030 -0.17594 -0.16602 0.27672 -0.05638 80 4XX 0.03400 -0.15425 -0.05584 -0.02549 -0.11993 81 4YY -0.10327 -0.30201 0.08870 0.09045 0.70895 82 4ZZ 0.05056 0.44137 -0.02898 -0.04189 -0.57966 83 4XY -0.17495 -0.16839 -0.00431 0.15514 0.01373 84 4XZ 0.11009 0.09633 0.67251 0.01782 -0.09042 85 4YZ 0.47128 0.04208 0.33251 -0.29406 0.29393 86 11 H 1S 0.30771 -0.04183 0.52121 -0.13055 0.35059 87 2S 0.03341 0.03155 -0.09765 0.00517 0.01004 88 12 H 1S 0.04705 0.29506 -0.13818 -0.04427 -0.55896 89 2S 0.05599 0.08655 -0.04241 -0.03112 -0.00739 90 13 H 1S -0.26284 -0.29798 -0.36203 0.15875 0.31964 91 2S -0.09147 0.00124 0.10587 0.08669 -0.04972 92 14 S 1S 0.00232 -0.00196 -0.00012 -0.00399 -0.00039 93 2S -0.02010 0.02250 -0.00435 0.01202 -0.02351 94 2PX -0.01318 0.02854 -0.00553 0.01967 0.00141 95 2PY -0.00915 0.00744 -0.00325 0.00219 -0.02678 96 2PZ 0.00251 -0.00462 -0.00625 0.00645 -0.00134 97 3S 0.01979 -0.00323 -0.01717 -0.10202 -0.07334 98 3PX 0.03329 -0.14296 0.03516 -0.09107 -0.00728 99 3PY 0.03672 -0.04841 0.01498 -0.01334 0.10613 100 3PZ -0.00792 0.01446 0.01153 -0.01841 0.00861 101 4S 0.01414 -0.40666 0.15560 -0.02561 0.32924 102 4PX 0.00373 -0.12759 0.03850 -0.03710 0.04267 103 4PY 0.01959 -0.20511 0.07757 0.02734 0.22169 104 4PZ 0.03531 -0.00456 -0.02422 0.00147 0.00339 105 5XX 0.05166 -0.09187 0.00414 -0.08101 -0.12622 106 5YY -0.02335 0.03620 0.01875 0.08449 0.17735 107 5ZZ -0.07006 0.08798 -0.02245 0.04523 -0.08583 108 5XY 0.07101 -0.08944 0.01745 -0.04985 0.07746 109 5XZ -0.00066 0.02732 0.05250 -0.02839 0.00257 110 5YZ -0.00804 0.02810 0.03518 -0.05355 -0.00057 96 97 98 99 100 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.25415 2.42040 2.48232 2.51354 2.52028 1 1 C 1S -0.02745 0.00195 0.02710 -0.06011 0.02798 2 2S -0.13733 -0.00384 0.25662 -0.05289 -0.01140 3 2PX 0.00706 0.01038 0.34867 -0.00801 -0.17650 4 2PY -0.02795 -0.01364 -0.16907 0.22014 0.02155 5 2PZ 0.00946 -0.13237 -0.02137 -0.00333 0.00908 6 3S 1.55751 -0.03192 -0.39643 2.14398 -0.91549 7 3PX -0.12078 -0.02247 0.80398 0.67398 -0.69951 8 3PY 0.63541 0.04421 -0.70117 0.01203 0.77557 9 3PZ 0.05889 -0.18970 -0.00579 -0.01618 0.05750 10 4XX 0.24361 -0.01125 0.07291 0.28425 -0.19416 11 4YY 0.00325 0.00092 -0.12567 0.11381 -0.05404 12 4ZZ -0.25044 0.03452 0.25040 -0.51721 0.29185 13 4XY 0.56108 0.03424 0.13504 0.08299 -0.05390 14 4XZ 0.12602 -0.43036 -0.12314 -0.32301 -0.30879 15 4YZ -0.02801 -0.30726 0.21174 0.30773 0.46938 16 2 N 1S -0.01920 -0.00159 -0.06739 0.01341 0.03056 17 2S 0.25061 0.01746 -0.49150 0.09097 0.29526 18 2PX -0.12625 0.00128 -0.03658 -0.07487 0.06206 19 2PY -0.06225 -0.01245 0.02672 0.08085 -0.09082 20 2PZ 0.00905 -0.02092 -0.01965 -0.00555 -0.01436 21 3S -0.36848 -0.01275 2.36886 -0.53101 -1.24311 22 3PX -0.55489 -0.02076 -0.46200 -0.70853 0.35676 23 3PY 0.76865 0.00611 -0.23434 0.53923 0.11782 24 3PZ -0.00921 0.08169 -0.10085 -0.04400 -0.09978 25 4XX 0.05077 0.00198 0.53276 0.24385 -0.27133 26 4YY -0.05481 0.02623 0.07041 -0.38801 0.01591 27 4ZZ 0.00410 -0.03201 -0.68341 0.18549 0.29214 28 4XY -0.08649 0.01976 0.31377 -0.27083 0.02846 29 4XZ -0.03034 0.44342 -0.13882 0.06162 -0.05197 30 4YZ -0.02836 -0.45878 0.15132 0.28711 0.44323 31 3 H 1S 0.12825 0.00079 -0.56539 0.32567 0.17688 32 2S -0.26748 0.00286 0.18219 -0.00720 -0.09220 33 4 N 1S 0.01259 0.00138 0.02058 0.03906 -0.05293 34 2S 0.15805 -0.02252 0.34931 0.32614 -0.45737 35 2PX -0.08002 0.00112 -0.08244 0.06966 0.05379 36 2PY -0.00875 -0.01447 0.02558 -0.02184 0.01855 37 2PZ -0.00309 -0.00752 0.00512 0.00276 0.01515 38 3S -0.85241 0.02915 -1.13252 -1.87230 2.12698 39 3PX -0.19429 -0.03328 0.76088 0.44675 -0.52016 40 3PY -1.01505 -0.01116 -0.29769 0.00688 0.09271 41 3PZ -0.13194 0.16054 -0.02274 0.00003 0.11072 42 4XX -0.04251 -0.06009 -0.48036 0.12495 0.15221 43 4YY 0.13482 0.08082 0.27045 -0.55056 0.34381 44 4ZZ -0.11406 -0.00675 0.23160 0.41187 -0.55156 45 4XY -0.03281 0.03857 0.24520 0.18159 0.00920 46 4XZ 0.02677 -0.46037 -0.18964 -0.35913 -0.48034 47 4YZ -0.17698 0.12656 -0.05828 -0.02803 -0.05634 48 5 H 1S -0.32863 -0.04740 -0.10995 0.57939 -0.42861 49 2S -0.12700 0.01980 -0.08979 -0.05244 0.06038 50 6 C 1S -0.02548 -0.00017 -0.00866 -0.01752 0.02526 51 2S -0.12589 -0.00303 0.00698 -0.11309 0.05202 52 2PX -0.09585 -0.00020 -0.02896 -0.02283 0.11012 53 2PY -0.05014 -0.00403 -0.01860 -0.03733 0.07020 54 2PZ -0.00972 -0.02574 -0.00612 -0.00740 0.01169 55 3S 1.04019 0.01033 0.07556 0.47304 -0.57671 56 3PX -0.83071 -0.00377 -0.02171 -0.09977 0.16159 57 3PY 0.26862 -0.00101 0.04851 -0.12785 0.20437 58 3PZ 0.01489 -0.11417 0.02717 -0.03253 -0.02533 59 4XX -0.20601 -0.06700 -0.08623 0.40269 -0.33201 60 4YY -0.15910 0.09503 0.09719 -0.09863 0.11410 61 4ZZ 0.32421 -0.02321 -0.04093 -0.32504 0.24924 62 4XY 0.59972 0.08390 0.07739 -0.16792 0.00348 63 4XZ -0.09423 -0.08125 -0.08775 -0.06518 -0.22042 64 4YZ -0.06034 -0.38147 -0.12737 -0.25185 -0.35927 65 7 H 1S -0.24932 0.19583 0.04888 0.21506 0.06492 66 2S -0.11033 -0.04844 -0.06925 -0.12860 0.03164 67 8 H 1S 0.47896 0.04187 0.02545 -0.27672 0.17907 68 2S 0.07910 -0.01679 -0.04483 0.04359 0.02356 69 9 H 1S -0.30066 -0.23128 -0.07492 -0.01749 -0.24629 70 2S -0.03244 0.06694 0.00880 -0.05082 0.12357 71 10 C 1S 0.01758 0.00009 0.03192 0.01108 -0.01781 72 2S 0.08720 -0.00649 -0.02335 -0.12831 0.04798 73 2PX -0.08347 -0.00307 -0.21789 -0.15636 0.15365 74 2PY 0.06009 0.00372 0.11717 0.08448 -0.09302 75 2PZ 0.00210 -0.03110 -0.00627 0.01974 0.02002 76 3S -0.75144 0.00109 -0.98898 -0.37999 0.54214 77 3PX -0.35589 -0.01197 -0.53262 -0.24016 0.28574 78 3PY 0.32205 0.02000 0.01079 0.06641 -0.04942 79 3PZ -0.01215 -0.06619 0.00819 0.04335 0.07004 80 4XX -0.44845 -0.03030 -0.05843 -0.21533 0.18990 81 4YY 0.45787 -0.07185 -0.36034 0.19121 0.01039 82 4ZZ 0.01601 0.10363 0.47190 0.04496 -0.21832 83 4XY 0.26986 -0.02814 0.41593 0.22098 -0.20386 84 4XZ 0.00106 0.68377 -0.16440 -0.13551 -0.22674 85 4YZ 0.09739 0.06125 -0.07521 -0.07332 -0.08222 86 11 H 1S 0.08151 0.29153 -0.23074 -0.10677 -0.08308 87 2S 0.03281 -0.10383 0.09135 0.03360 0.00335 88 12 H 1S -0.32252 0.02497 0.28560 -0.10542 -0.02558 89 2S 0.08281 -0.01854 0.04662 0.05043 -0.06039 90 13 H 1S 0.05566 -0.33028 -0.09126 0.08921 0.17546 91 2S 0.02112 0.10714 0.05406 -0.03426 -0.07353 92 14 S 1S -0.01189 -0.00026 0.00164 -0.00977 0.00753 93 2S 0.06204 0.00204 -0.00796 0.04441 -0.02677 94 2PX 0.03874 0.00113 0.00690 0.02888 -0.03106 95 2PY 0.05025 0.00143 -0.01506 0.02331 -0.00648 96 2PZ -0.00289 0.01245 -0.00216 -0.00151 -0.00254 97 3S -0.23636 -0.00335 0.05026 -0.24742 0.20688 98 3PX -0.16246 -0.00148 -0.02885 -0.15247 0.16646 99 3PY -0.23233 -0.00568 0.09260 -0.10669 0.03143 100 3PZ 0.00887 -0.04167 0.00839 0.00823 0.00863 101 4S -0.23539 0.00810 0.17414 -0.15741 0.14121 102 4PX -0.11453 0.00142 0.03473 -0.07813 0.09799 103 4PY -0.08634 0.00451 0.12640 -0.05534 -0.00038 104 4PZ -0.00103 0.04400 -0.00955 -0.00782 -0.02026 105 5XX 0.01596 -0.00339 -0.08141 0.03835 0.04846 106 5YY -0.02665 -0.00037 0.06563 0.03762 -0.10518 107 5ZZ 0.19446 0.00887 -0.03644 0.13553 -0.08952 108 5XY -0.26706 -0.01100 0.02184 -0.14115 0.08078 109 5XZ 0.01624 -0.06040 0.01694 0.01482 0.02369 110 5YZ 0.02091 -0.05161 -0.00250 -0.01293 -0.01247 101 102 103 104 105 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.58776 2.69736 2.85184 3.03782 3.88385 1 1 C 1S 0.01681 -0.08450 0.00566 0.02774 -0.00170 2 2S -0.40501 0.29971 -0.09071 -0.36169 0.06737 3 2PX -0.05114 0.44249 0.43265 -0.12172 0.17906 4 2PY -0.44233 0.09455 -0.59346 0.00557 -0.15517 5 2PZ -0.01325 -0.01487 -0.02549 0.00562 -0.01343 6 3S -1.40181 3.08969 -0.12694 -0.74200 -0.63658 7 3PX -0.06169 0.72731 1.22230 -0.51226 -1.32579 8 3PY -1.04549 0.29209 -1.68338 -0.56126 0.71299 9 3PZ 0.00247 -0.00508 -0.10556 0.01451 0.03019 10 4XX -0.11021 0.39920 0.92085 -0.02454 0.14643 11 4YY -0.25303 0.17515 -0.99766 -0.00938 -0.16359 12 4ZZ 0.22240 -0.69466 0.06324 0.18752 0.00702 13 4XY 0.19863 -0.11076 -0.06680 0.90871 -0.10170 14 4XZ -0.08222 -0.06303 -0.03266 0.05019 -0.01462 15 4YZ 0.11909 0.06669 -0.04207 -0.04872 -0.00429 16 2 N 1S -0.03546 0.08850 -0.04934 0.03067 0.28673 17 2S -0.33106 0.46387 -0.13006 0.02244 -0.36619 18 2PX 0.04212 0.02874 0.02921 0.01229 -0.03686 19 2PY -0.06431 0.05502 -0.27455 -0.07535 -0.07142 20 2PZ -0.01018 0.00964 -0.01468 -0.00502 -0.01566 21 3S 1.51943 -2.95162 1.64611 -0.25230 -2.74743 22 3PX 0.56201 0.97896 0.23615 0.67161 0.35034 23 3PY -1.35665 0.38696 -1.40631 -0.69692 0.26952 24 3PZ -0.05546 -0.01351 0.04342 -0.00838 0.04869 25 4XX -0.52244 -0.28786 -0.48661 -0.30713 0.83754 26 4YY 0.78904 -0.11697 0.79290 0.44607 0.89535 27 4ZZ -0.31793 0.56682 -0.29047 0.11242 0.98191 28 4XY -0.04925 0.59176 -0.49950 0.71057 -0.03191 29 4XZ -0.04296 -0.03282 0.01713 -0.02564 0.00068 30 4YZ 0.13727 0.01114 0.04436 -0.02948 -0.00702 31 3 H 1S -0.05684 -0.10306 0.22042 -0.30085 -0.10825 32 2S 0.06275 -0.12804 0.12995 0.23000 0.35306 33 4 N 1S 0.05408 0.09038 0.01477 -0.05475 -0.42078 34 2S 0.26586 0.43265 0.04555 -0.09517 0.57878 35 2PX -0.19908 0.13476 0.20974 -0.13615 0.09238 36 2PY -0.04621 -0.07887 -0.06662 0.03980 -0.06113 37 2PZ -0.00512 -0.00981 -0.00674 0.01073 -0.02154 38 3S -1.32718 -2.77198 -0.79154 1.36913 4.25393 39 3PX -0.89563 0.90495 1.69290 0.09771 -0.56643 40 3PY -0.40647 -0.72768 0.33334 0.54137 0.30971 41 3PZ -0.05572 -0.07818 0.00693 0.03174 0.10409 42 4XX -0.02550 -0.76924 -0.37131 0.69507 -1.32571 43 4YY -0.23326 0.37349 0.14254 -0.57974 -1.24750 44 4ZZ 0.41445 0.59490 0.10921 -0.25331 -1.38133 45 4XY -0.72805 0.18453 0.72173 0.43513 0.01139 46 4XZ -0.22259 0.01517 0.08367 0.02306 -0.00041 47 4YZ -0.07502 -0.03801 0.01671 0.01502 0.01653 48 5 H 1S 0.10868 -0.06913 0.10312 0.31791 0.08571 49 2S -0.06334 -0.00382 -0.09193 -0.06517 -0.40206 50 6 C 1S -0.04852 -0.02263 0.02679 0.04529 -0.13318 51 2S 0.16814 0.07210 -0.05070 -0.20929 0.88981 52 2PX -0.37117 -0.15371 0.18252 0.20108 -0.04738 53 2PY -0.22525 -0.12816 0.16353 0.21024 -0.06836 54 2PZ -0.03347 -0.01658 0.01900 0.02333 -0.00447 55 3S 1.22653 0.58994 -1.04926 -0.75891 -0.17540 56 3PX -0.49038 -0.18386 0.44641 0.33477 0.32434 57 3PY -0.56659 -0.04842 0.26982 0.11387 0.14118 58 3PZ -0.06101 0.00667 0.07375 0.03854 -0.02224 59 4XX 0.41865 -0.09367 -0.13786 0.11769 -0.43917 60 4YY -0.07108 0.12135 0.05127 -0.08720 -0.41095 61 4ZZ -0.42056 -0.08500 0.11239 0.17165 -0.58378 62 4XY 0.53781 0.25104 -0.26947 -0.34960 0.13951 63 4XZ 0.04202 0.02803 -0.03647 -0.03957 0.02302 64 4YZ -0.03653 0.04441 -0.00461 -0.05487 0.02696 65 7 H 1S 0.12166 -0.03043 0.02903 0.04870 0.10834 66 2S -0.03651 -0.09541 0.02957 0.02526 -0.09914 67 8 H 1S -0.01251 0.05027 -0.03189 -0.08964 0.07394 68 2S -0.09465 -0.10213 -0.01247 0.05530 -0.08170 69 9 H 1S 0.04460 -0.02354 0.05486 0.03964 0.12038 70 2S -0.00924 -0.05342 0.03492 0.02924 -0.18447 71 10 C 1S -0.00751 -0.06469 -0.00430 -0.03531 0.03573 72 2S 0.04122 0.03829 -0.18025 0.21279 -0.15719 73 2PX 0.09982 0.39560 -0.03325 0.28957 -0.02334 74 2PY -0.05532 -0.15804 0.01334 -0.10090 -0.02956 75 2PZ -0.00035 0.00608 0.00360 -0.00200 -0.00622 76 3S 0.37847 1.74024 0.46479 0.75810 0.42983 77 3PX 0.30316 0.66183 0.23079 0.37701 0.24404 78 3PY -0.04145 -0.53416 -0.17505 -0.11046 -0.00071 79 3PZ 0.00825 0.02213 -0.03202 0.01741 0.02018 80 4XX 0.09864 0.43194 -0.12244 0.33084 -0.00298 81 4YY 0.00609 -0.22196 0.20241 -0.30053 0.12014 82 4ZZ -0.08737 -0.32927 -0.01410 -0.15518 0.16402 83 4XY -0.22936 -0.37927 -0.16602 -0.14941 0.04441 84 4XZ -0.03960 -0.00293 -0.00870 0.01960 -0.00225 85 4YZ -0.00395 -0.02935 0.00411 -0.00528 0.00488 86 11 H 1S 0.01337 -0.05047 -0.01494 -0.01520 -0.04792 87 2S 0.03091 -0.11186 0.00226 -0.00613 0.05195 88 12 H 1S 0.01764 0.02886 -0.06208 0.09083 -0.03829 89 2S 0.01575 -0.04036 0.10107 -0.09487 -0.09835 90 13 H 1S 0.03375 -0.01924 -0.01790 -0.03107 -0.05397 91 2S 0.01961 -0.11665 -0.02447 0.01138 0.07013 92 14 S 1S -0.00161 -0.00828 0.00050 -0.01931 -0.00541 93 2S 0.01007 0.04624 -0.00892 0.07210 0.01614 94 2PX 0.01659 0.02952 0.00309 0.03876 -0.00913 95 2PY -0.00399 0.01566 -0.00370 0.03475 0.01144 96 2PZ -0.00155 -0.00093 -0.00013 -0.00140 0.00036 97 3S -0.03597 -0.20991 0.00167 -0.57649 -0.21153 98 3PX -0.08395 -0.15566 -0.06502 -0.19682 0.04618 99 3PY 0.01594 -0.07886 0.04849 -0.17318 -0.07423 100 3PZ 0.00628 0.00346 0.00359 0.00669 -0.00181 101 4S -0.24121 -0.28112 -0.05546 -0.18480 -0.07550 102 4PX -0.15414 -0.09193 -0.09284 -0.03793 0.06982 103 4PY -0.02940 -0.13762 0.06412 -0.06982 -0.13702 104 4PZ 0.00282 0.00576 0.01044 -0.00108 0.00097 105 5XX -0.09064 0.02086 0.02000 0.11248 0.15861 106 5YY 0.08531 0.07256 -0.03648 0.13081 -0.00829 107 5ZZ 0.04911 0.14349 -0.02231 0.24943 0.06986 108 5XY -0.01160 -0.11672 -0.00199 -0.17680 0.00592 109 5XZ 0.01612 0.00705 -0.00225 0.00362 -0.00223 110 5YZ -0.00253 0.00648 0.00159 0.00718 0.00019 106 107 108 109 110 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 3.90654 4.00206 4.20282 4.24570 4.37563 1 1 C 1S -0.16156 -0.13297 -0.29435 0.07525 -0.29399 2 2S 1.23749 0.54741 1.83992 -0.43099 1.86992 3 2PX 0.05708 -0.04745 -0.01813 0.03446 -0.13829 4 2PY 0.09598 -0.08742 -0.08927 -0.07343 -0.10543 5 2PZ 0.00043 -0.00066 -0.00408 -0.00639 0.00306 6 3S -1.71074 0.95147 0.31467 -0.12460 1.67461 7 3PX -0.37070 -0.32977 -0.79046 0.28005 0.20913 8 3PY -1.34725 -0.03227 -0.00016 0.33623 0.02405 9 3PZ -0.01705 0.01433 0.02969 -0.00884 -0.01011 10 4XX -0.65278 -0.40600 -1.28477 0.39248 -1.40194 11 4YY -0.55470 -0.48055 -1.28549 0.25943 -1.47737 12 4ZZ -0.59445 -0.49831 -1.09892 0.27400 -1.07096 13 4XY 0.00825 0.25287 -0.00073 -0.13055 0.09477 14 4XZ -0.00487 0.00256 0.00954 -0.01463 0.01815 15 4YZ 0.00486 -0.01190 0.00162 0.00953 -0.02022 16 2 N 1S -0.38962 0.12478 0.02181 0.08001 0.15909 17 2S 0.54764 -0.15539 -0.02845 -0.13879 -0.27848 18 2PX 0.04566 -0.04499 0.01844 -0.09065 -0.03064 19 2PY 0.00576 -0.08042 -0.12322 0.05724 -0.13177 20 2PZ 0.00669 -0.00429 -0.00426 -0.00459 -0.01440 21 3S 4.19136 -1.24651 -0.15033 -1.06663 -1.73395 22 3PX -0.16082 0.26746 0.37234 -0.00945 -0.07987 23 3PY -0.74957 0.04480 -0.18790 0.04619 -0.09079 24 3PZ -0.03868 0.00375 -0.01042 0.02393 0.04208 25 4XX -1.20174 0.35238 -0.04996 0.44419 0.65925 26 4YY -1.11146 0.50127 0.29253 0.21039 0.81270 27 4ZZ -1.24030 0.41264 0.04846 0.22717 0.43263 28 4XY -0.02634 0.03167 0.02287 -0.15515 -0.15497 29 4XZ 0.01087 -0.00306 -0.00994 0.00947 0.00283 30 4YZ 0.00907 -0.00275 0.00667 0.00436 0.00894 31 3 H 1S 0.12584 -0.07697 -0.07149 0.04310 -0.01814 32 2S -0.28647 0.12672 0.05702 0.09168 0.30007 33 4 N 1S -0.24670 0.04292 -0.07869 -0.08377 0.16123 34 2S 0.38587 -0.05870 0.01092 0.20021 -0.26953 35 2PX -0.09194 -0.08157 -0.14055 -0.00263 -0.08423 36 2PY -0.04567 -0.00156 -0.00862 -0.05642 0.08857 37 2PZ -0.00651 0.00423 -0.00481 -0.01320 0.01721 38 3S 2.44611 -0.31307 1.41119 0.71574 -1.85216 39 3PX 0.12799 0.01233 -0.42903 0.06530 -0.06878 40 3PY 0.75252 0.08146 0.16677 -0.20687 -0.04055 41 3PZ 0.06264 -0.00755 0.03853 0.01048 -0.02406 42 4XX -0.64447 0.24041 -0.11998 -0.54732 0.86728 43 4YY -0.81278 0.08449 -0.24054 -0.29078 0.57115 44 4ZZ -0.77120 0.15151 -0.26274 -0.24500 0.43929 45 4XY -0.00021 -0.01593 -0.21515 -0.14078 0.00964 46 4XZ 0.00228 -0.00453 -0.02980 -0.01857 -0.00360 47 4YZ 0.02167 -0.00013 -0.00444 -0.01859 0.01349 48 5 H 1S 0.18568 0.03311 -0.04913 -0.03887 -0.04000 49 2S -0.16558 0.08411 -0.01442 -0.18435 0.26292 50 6 C 1S -0.06003 0.05609 0.28896 0.32045 -0.17452 51 2S 0.50466 -0.34786 -1.60925 -1.89079 1.00326 52 2PX 0.01596 0.01073 -0.06762 -0.08872 0.05361 53 2PY 0.01026 0.02185 -0.02113 -0.07386 0.06143 54 2PZ -0.00282 0.00250 -0.00310 -0.00849 0.01168 55 3S -0.76790 -0.20151 -1.58871 -1.65545 1.32872 56 3PX 0.35065 -0.00162 0.14205 -0.05305 -0.01602 57 3PY 0.18208 -0.04800 -0.12385 0.00442 -0.12292 58 3PZ 0.04654 -0.00132 -0.02091 -0.01346 -0.02741 59 4XX -0.23184 0.21506 1.12238 1.32842 -0.76698 60 4YY -0.20153 0.19298 1.13643 1.28561 -0.73293 61 4ZZ -0.29241 0.21889 1.07324 1.21217 -0.63485 62 4XY 0.02884 -0.02591 0.04735 0.11278 -0.10818 63 4XZ 0.00825 -0.00380 0.00939 0.01626 -0.01741 64 4YZ 0.01019 -0.00463 0.00387 0.01301 -0.01948 65 7 H 1S 0.09127 -0.01595 -0.02498 -0.06877 0.01630 66 2S 0.00024 0.05971 0.34067 0.34248 -0.20546 67 8 H 1S 0.05887 -0.02775 -0.07661 -0.06721 0.00598 68 2S 0.00686 0.03688 0.24781 0.36716 -0.27387 69 9 H 1S 0.09100 -0.01411 -0.03204 -0.06552 0.01413 70 2S 0.02804 0.05129 0.32266 0.32392 -0.24065 71 10 C 1S -0.12353 0.00685 0.23386 -0.34489 -0.23089 72 2S 0.91257 0.00077 -1.31020 1.96872 1.34308 73 2PX 0.06029 0.01440 0.05768 -0.08100 -0.09782 74 2PY -0.00627 -0.03363 -0.04276 0.04233 0.04531 75 2PZ 0.00726 -0.00465 -0.00027 -0.00254 -0.00493 76 3S -0.38358 0.32834 -0.92911 1.94250 1.47003 77 3PX -0.29491 0.15337 0.14559 0.00687 0.07358 78 3PY 0.27459 0.01235 0.05548 -0.05997 -0.02590 79 3PZ -0.02436 0.02306 0.00804 0.00269 0.00033 80 4XX -0.32077 -0.01941 0.91484 -1.43130 -1.04787 81 4YY -0.51824 0.01416 0.87026 -1.31087 -0.91125 82 4ZZ -0.56138 0.03597 0.89270 -1.29460 -0.84536 83 4XY -0.03421 0.01769 -0.00654 0.05408 0.09068 84 4XZ 0.01041 0.00216 0.00281 -0.00551 -0.00725 85 4YZ 0.00531 0.00258 0.00215 -0.00107 0.00206 86 11 H 1S 0.12439 -0.00997 -0.06167 0.05894 0.02091 87 2S -0.06138 0.00727 0.27695 -0.40306 -0.24915 88 12 H 1S 0.08041 -0.02136 -0.06810 0.07162 0.04100 89 2S -0.07925 -0.06777 0.18468 -0.37060 -0.27786 90 13 H 1S 0.11655 -0.01576 -0.06285 0.06086 0.02188 91 2S -0.09080 0.02759 0.26756 -0.39220 -0.25180 92 14 S 1S 0.02423 0.15660 -0.03836 -0.00836 -0.03542 93 2S -0.12500 -0.72261 0.17160 0.04894 0.16787 94 2PX 0.00013 0.01638 -0.02187 -0.00640 -0.02276 95 2PY -0.00795 0.01931 -0.01254 -0.00424 -0.01973 96 2PZ -0.00088 -0.00034 0.00012 0.00058 0.00085 97 3S 0.85945 5.88265 -1.55015 -0.30316 -1.44377 98 3PX -0.02652 -0.10999 0.06185 0.05619 0.05857 99 3PY 0.02464 -0.12570 0.00634 0.04707 0.05348 100 3PZ 0.00536 0.00235 0.00070 -0.00396 -0.00291 101 4S -0.27806 -0.54235 -0.34834 0.21742 -0.26591 102 4PX -0.16349 -0.08715 -0.17513 0.07831 -0.18302 103 4PY -0.04017 -0.09541 -0.20541 0.05679 -0.14560 104 4PZ 0.00123 0.00176 -0.00256 0.00538 0.00884 105 5XX -0.41986 -2.53378 0.72470 0.15864 0.68388 106 5YY -0.34356 -2.54838 0.67120 0.14617 0.67295 107 5ZZ -0.38938 -2.50627 0.63099 0.15946 0.59856 108 5XY 0.04405 -0.06834 0.07128 0.01498 0.07469 109 5XZ 0.00223 0.00012 -0.00210 -0.00032 -0.00381 110 5YZ -0.00119 0.00200 -0.00329 0.00147 -0.00065 DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 2.05041 2 2S -0.07221 0.36266 3 2PX 0.01250 -0.02180 0.41497 4 2PY 0.01143 -0.02087 0.03252 0.40846 5 2PZ -0.00019 0.00053 -0.00065 -0.00347 0.30693 6 3S -0.12891 0.23772 -0.14888 -0.11203 0.00293 7 3PX 0.02305 -0.04007 0.07902 0.02746 0.00079 8 3PY 0.02070 -0.03724 0.00324 0.07437 -0.00139 9 3PZ -0.00038 0.00069 0.00527 -0.00590 0.16629 10 4XX -0.01669 -0.00216 0.01428 -0.01530 -0.00051 11 4YY -0.01642 -0.00246 -0.01371 0.01726 0.00053 12 4ZZ -0.00994 -0.01958 -0.00421 -0.00419 0.00018 13 4XY -0.00156 0.00233 -0.01238 -0.00961 0.00056 14 4XZ 0.00024 -0.00054 -0.00067 0.00033 0.00096 15 4YZ 0.00006 -0.00014 0.00040 0.00049 0.00102 16 2 N 1S 0.01424 -0.02704 0.00979 -0.06851 -0.00441 17 2S -0.02725 0.05031 -0.02306 0.14733 0.01026 18 2PX -0.01089 0.02266 0.01479 0.05038 0.01322 19 2PY 0.07658 -0.16741 0.06004 -0.32055 -0.00021 20 2PZ 0.00304 -0.00809 0.00889 -0.01377 0.19399 21 3S -0.01483 0.02859 0.02214 0.17686 0.01034 22 3PX -0.00491 0.00701 0.02781 0.03698 0.00798 23 3PY 0.03491 -0.07301 0.00888 -0.15725 0.00414 24 3PZ 0.00263 -0.00736 0.00273 -0.01431 0.12388 25 4XX 0.00245 -0.00622 0.00460 -0.00522 0.00064 26 4YY -0.00676 0.01129 -0.00415 0.00127 0.00117 27 4ZZ 0.00216 -0.00438 0.00009 -0.00550 -0.00220 28 4XY 0.00154 -0.00297 -0.01117 -0.00872 -0.00011 29 4XZ 0.00007 -0.00006 -0.00033 -0.00059 0.00416 30 4YZ -0.00076 0.00163 -0.00049 0.00290 -0.01072 31 3 H 1S 0.01231 -0.03067 -0.00503 -0.06004 -0.00383 32 2S 0.00427 -0.01233 -0.03510 -0.07919 0.00086 33 4 N 1S 0.01390 -0.02620 -0.06725 0.01569 0.00473 34 2S -0.02600 0.04827 0.14185 -0.03393 -0.01072 35 2PX 0.07275 -0.15989 -0.29754 0.08735 0.01199 36 2PY -0.02588 0.05585 0.10813 -0.01396 -0.00820 37 2PZ -0.00427 0.01151 0.02265 -0.00458 0.18347 38 3S -0.01699 0.02859 0.18811 -0.01270 -0.01071 39 3PX 0.03319 -0.07108 -0.13777 0.05271 0.00280 40 3PY -0.01640 0.03042 0.08440 0.00724 -0.00563 41 3PZ -0.00341 0.00908 0.01757 -0.00156 0.11628 42 4XX -0.00669 0.01169 -0.00011 -0.00756 -0.00123 43 4YY 0.00242 -0.00621 -0.00450 0.00676 -0.00033 44 4ZZ 0.00230 -0.00433 -0.00625 0.00097 0.00194 45 4XY 0.00190 -0.00321 -0.00824 -0.00940 0.00035 46 4XZ 0.00074 -0.00153 -0.00219 0.00088 -0.01092 47 4YZ -0.00024 0.00033 0.00087 0.00023 0.00170 48 5 H 1S 0.01439 -0.03408 -0.03662 0.02740 0.00399 49 2S 0.01096 -0.02640 -0.02632 0.04583 0.00138 50 6 C 1S -0.00266 0.00562 0.01485 0.00131 -0.00015 51 2S 0.00507 -0.01247 -0.03542 -0.00418 0.00012 52 2PX -0.01545 0.03973 0.07809 -0.00301 -0.00328 53 2PY -0.00165 0.00446 0.02594 0.00339 -0.00175 54 2PZ -0.00041 0.00013 0.00307 0.00045 -0.03615 55 3S 0.00251 -0.00272 -0.06292 -0.03730 -0.00374 56 3PX -0.01013 0.02032 0.05085 0.00504 -0.00219 57 3PY 0.00531 -0.00983 0.01842 0.01545 0.00053 58 3PZ 0.00064 -0.00133 0.00299 0.00422 -0.02876 59 4XX -0.00107 0.00280 0.00860 -0.00108 0.00065 60 4YY 0.00093 -0.00243 -0.00560 0.00126 0.00074 61 4ZZ -0.00005 0.00024 -0.00031 -0.00045 -0.00135 62 4XY 0.00161 -0.00360 -0.00460 0.00140 0.00109 63 4XZ 0.00020 -0.00054 -0.00084 0.00008 -0.00579 64 4YZ 0.00035 -0.00093 -0.00155 0.00033 -0.00613 65 7 H 1S 0.00245 -0.00650 -0.01203 0.00089 -0.02959 66 2S 0.00220 -0.00620 -0.01149 0.00275 -0.02104 67 8 H 1S -0.00803 0.02041 0.03591 -0.00731 -0.00154 68 2S -0.00638 0.01747 0.05152 0.00023 0.00017 69 9 H 1S 0.00118 -0.00196 -0.00466 0.00004 0.02784 70 2S 0.00075 -0.00048 -0.00082 0.00763 0.02340 71 10 C 1S -0.00378 0.00770 -0.00773 0.01013 0.00114 72 2S 0.00798 -0.01785 0.02244 -0.02348 -0.00231 73 2PX 0.01067 -0.02512 0.01544 -0.04038 -0.00406 74 2PY -0.01515 0.03713 -0.02236 0.04509 0.00297 75 2PZ 0.00002 0.00042 -0.00056 0.00067 -0.04173 76 3S 0.00754 -0.01632 0.04049 -0.01480 -0.00361 77 3PX 0.00231 -0.00642 0.01933 -0.01357 0.00042 78 3PY -0.00990 0.02151 -0.00243 0.02028 0.00349 79 3PZ -0.00010 0.00048 0.00098 0.00125 -0.03575 80 4XX 0.00148 -0.00364 0.00165 -0.00564 -0.00026 81 4YY -0.00210 0.00499 -0.00351 0.00823 -0.00073 82 4ZZ 0.00004 -0.00011 0.00142 0.00019 0.00108 83 4XY 0.00026 -0.00082 0.00180 -0.00470 0.00002 84 4XZ 0.00005 -0.00023 0.00032 -0.00041 0.00851 85 4YZ -0.00026 0.00058 -0.00032 0.00073 -0.00219 86 11 H 1S 0.00346 -0.00760 0.00828 -0.00992 -0.02654 87 2S 0.00145 -0.00410 0.00676 -0.00836 -0.01570 88 12 H 1S -0.00910 0.02274 -0.01267 0.03339 -0.00461 89 2S -0.01094 0.02659 -0.02855 0.04616 -0.00577 90 13 H 1S 0.00252 -0.00598 0.00780 -0.00758 0.03290 91 2S 0.00105 -0.00341 0.00634 -0.00702 0.02631 92 14 S 1S -0.00185 0.00321 -0.00765 -0.00705 0.00021 93 2S 0.00806 -0.01111 0.03181 0.02960 -0.00090 94 2PX 0.02921 -0.06126 0.07388 0.09048 -0.00312 95 2PY 0.02764 -0.05768 0.09140 0.06084 -0.00383 96 2PZ -0.00069 0.00143 -0.00360 -0.00286 -0.09035 97 3S -0.01191 0.01067 -0.06737 -0.05810 0.00183 98 3PX -0.06924 0.14940 -0.18350 -0.22168 0.00757 99 3PY -0.06562 0.13938 -0.22415 -0.14902 0.00955 100 3PZ 0.00158 -0.00350 0.00886 0.00712 0.22650 101 4S 0.04986 -0.09821 0.07643 0.06942 -0.00263 102 4PX -0.00282 0.01425 -0.04168 -0.05473 0.00142 103 4PY -0.00369 0.01384 -0.05197 -0.03331 0.00404 104 4PZ -0.00003 -0.00009 0.00249 0.00327 0.11648 105 5XX -0.00647 0.01325 -0.00266 -0.02119 0.00121 106 5YY -0.00478 0.00956 -0.01785 0.00297 0.00009 107 5ZZ 0.00640 -0.01371 0.01675 0.01593 -0.00128 108 5XY -0.01425 0.02999 -0.03246 -0.02827 0.00132 109 5XZ 0.00035 -0.00070 0.00128 0.00091 0.02021 110 5YZ 0.00038 -0.00080 0.00139 0.00047 0.01834 6 7 8 9 10 6 3S 0.26537 7 3PX -0.06301 0.03969 8 3PY -0.02530 -0.01256 0.04709 9 3PZ 0.00076 0.00105 -0.00083 0.09727 10 4XX -0.00053 -0.00414 0.00414 0.00030 0.00343 11 4YY -0.00476 0.00370 -0.00383 -0.00046 -0.00290 12 4ZZ -0.00826 0.00100 0.00114 0.00017 0.00017 13 4XY 0.00867 -0.00192 -0.00231 0.00016 -0.00034 14 4XZ -0.00055 -0.00016 -0.00038 -0.00239 -0.00002 15 4YZ 0.00070 -0.00007 0.00062 -0.00203 -0.00005 16 2 N 1S 0.01532 -0.00562 0.00931 -0.00133 0.00573 17 2S -0.03804 0.01161 -0.01813 0.00292 -0.01171 18 2PX 0.02422 0.00802 -0.00121 0.00529 -0.00825 19 2PY -0.05680 0.00123 -0.03902 0.00563 0.01891 20 2PZ 0.01370 -0.00081 0.00836 0.07208 0.00023 21 3S -0.10281 0.05777 -0.05886 -0.00010 -0.02268 22 3PX -0.00192 0.00827 0.00228 0.00154 -0.00353 23 3PY -0.00326 -0.01445 -0.00527 0.00388 0.01175 24 3PZ 0.01381 -0.00250 0.00750 0.03901 0.00048 25 4XX -0.00562 0.00100 -0.00070 0.00043 0.00053 26 4YY 0.01045 -0.00301 0.00112 0.00059 0.00008 27 4ZZ 0.00013 -0.00051 0.00114 -0.00083 0.00049 28 4XY 0.00295 -0.00274 -0.00165 0.00001 -0.00006 29 4XZ 0.00055 -0.00010 0.00037 0.00177 0.00010 30 4YZ 0.00065 -0.00016 0.00058 -0.00607 -0.00011 31 3 H 1S -0.01103 -0.00105 -0.02121 0.00141 0.00003 32 2S 0.02553 -0.01923 -0.00572 0.00440 0.00388 33 4 N 1S 0.01789 0.00939 -0.00200 0.00086 -0.00839 34 2S -0.04401 -0.01975 0.00518 -0.00207 0.01816 35 2PX -0.04293 -0.03718 0.02244 -0.00046 -0.01270 36 2PY 0.03423 0.00729 0.00202 -0.00058 0.01118 37 2PZ -0.00749 -0.00216 -0.00767 0.06618 0.00261 38 3S -0.06656 -0.04522 0.05472 0.00215 0.03124 39 3PX -0.02044 -0.01563 0.01026 -0.00152 -0.00724 40 3PY 0.00337 0.01016 0.00257 0.00033 0.00619 41 3PZ -0.00646 -0.00240 -0.00499 0.03472 0.00217 42 4XX 0.01064 0.00027 -0.00410 -0.00059 -0.00021 43 4YY -0.00780 -0.00025 0.00082 -0.00042 -0.00051 44 4ZZ 0.00066 0.00084 0.00003 0.00069 -0.00069 45 4XY 0.00207 -0.00109 -0.00242 0.00009 -0.00002 46 4XZ -0.00044 -0.00036 0.00042 -0.00613 -0.00005 47 4YZ 0.00029 0.00006 0.00018 0.00058 0.00007 48 5 H 1S -0.05018 -0.00824 0.00297 -0.00023 -0.00328 49 2S -0.03837 0.01147 -0.00547 -0.00121 -0.00762 50 6 C 1S 0.00092 0.00252 0.00795 0.00113 0.00014 51 2S 0.00135 -0.00402 -0.01209 -0.00221 0.00016 52 2PX 0.03682 0.03116 -0.00709 0.00100 -0.00476 53 2PY -0.03428 0.00411 -0.00378 0.00014 -0.00015 54 2PZ 0.00471 0.00080 0.00293 -0.02478 0.00001 55 3S 0.02347 0.00541 -0.03396 -0.00534 -0.00518 56 3PX 0.01253 0.00917 0.00559 0.00164 0.00108 57 3PY -0.03151 -0.00038 0.00500 0.00046 0.00132 58 3PZ -0.00106 -0.00025 0.00268 -0.01826 0.00035 59 4XX 0.00119 0.00041 0.00059 0.00045 0.00074 60 4YY -0.00119 -0.00092 0.00020 0.00019 -0.00029 61 4ZZ -0.00069 0.00039 -0.00051 -0.00052 -0.00022 62 4XY -0.00415 -0.00260 0.00133 0.00035 0.00051 63 4XZ 0.00017 -0.00018 0.00039 -0.00197 0.00002 64 4YZ 0.00029 -0.00023 0.00058 -0.00254 -0.00004 65 7 H 1S -0.00880 -0.00071 -0.00334 -0.01613 -0.00061 66 2S -0.00503 -0.00204 0.00288 -0.00863 -0.00069 67 8 H 1S 0.03305 0.01585 -0.00704 -0.00023 -0.00158 68 2S 0.01975 0.01382 0.00046 0.00088 0.00003 69 9 H 1S -0.01509 0.00001 -0.00811 0.01394 -0.00040 70 2S -0.01603 -0.00218 -0.00203 0.00946 0.00004 71 10 C 1S 0.00885 -0.01255 0.00457 0.00056 -0.00107 72 2S -0.02395 0.01606 -0.00623 -0.00045 0.00184 73 2PX -0.01921 -0.00685 0.00004 -0.00002 0.00668 74 2PY 0.08187 -0.00905 0.03058 0.00019 -0.00372 75 2PZ -0.00396 -0.00434 -0.00172 -0.03047 -0.00032 76 3S -0.02802 0.02563 -0.00990 -0.00252 -0.00010 77 3PX -0.00286 -0.00473 0.00767 0.00172 0.00426 78 3PY 0.02897 0.00558 0.00096 0.00239 -0.00396 79 3PZ -0.00391 0.00004 -0.00350 -0.02411 -0.00078 80 4XX -0.00488 0.00062 -0.00278 -0.00001 0.00027 81 4YY 0.00617 -0.00177 0.00371 -0.00053 -0.00021 82 4ZZ -0.00114 0.00119 -0.00090 0.00053 -0.00023 83 4XY 0.00217 -0.00006 0.00037 0.00004 0.00024 84 4XZ 0.00108 0.00010 0.00059 0.00360 0.00003 85 4YZ 0.00100 -0.00009 0.00041 -0.00087 -0.00001 86 11 H 1S -0.02241 0.00669 -0.00969 -0.01490 -0.00021 87 2S -0.01365 0.00018 -0.00411 -0.00307 0.00086 88 12 H 1S 0.04706 -0.00455 0.02304 -0.00337 -0.00138 89 2S 0.05239 -0.01807 0.03386 -0.00428 0.00025 90 13 H 1S -0.00921 0.01072 -0.00467 0.01858 -0.00042 91 2S -0.00195 0.00442 -0.00127 0.00969 0.00004 92 14 S 1S -0.01162 -0.00448 -0.00406 0.00012 0.00064 93 2S 0.04652 0.01091 0.00965 -0.00031 -0.00322 94 2PX -0.07867 0.00064 0.09199 -0.00038 0.00811 95 2PY -0.10172 0.08703 -0.02086 -0.00455 -0.01023 96 2PZ 0.00436 -0.00277 -0.00184 -0.07251 0.00026 97 3S -0.07765 0.00119 0.00845 0.00001 0.00447 98 3PX 0.17567 0.01869 -0.15480 0.00132 -0.02506 99 3PY 0.25949 -0.14850 0.06669 0.00861 0.02385 100 3PZ -0.01190 0.00734 0.00068 0.18504 -0.00054 101 4S -0.16753 0.03785 0.02716 -0.00132 0.00212 102 4PX 0.01279 0.03740 -0.07595 -0.00083 -0.01588 103 4PY 0.07002 -0.06530 0.05681 0.00492 0.01563 104 4PZ -0.00526 0.00381 -0.00013 0.10268 -0.00041 105 5XX 0.01353 0.00001 -0.00940 0.00071 -0.00040 106 5YY 0.01362 -0.00766 0.00335 0.00004 0.00023 107 5ZZ -0.01624 0.00470 0.00382 -0.00069 0.00005 108 5XY 0.03650 -0.01056 -0.00693 0.00068 -0.00007 109 5XZ -0.00113 0.00045 0.00019 0.01253 0.00000 110 5YZ -0.00111 0.00054 0.00010 0.01153 -0.00002 11 12 13 14 15 11 4YY 0.00343 12 4ZZ 0.00016 0.00133 13 4XY 0.00016 0.00020 0.00211 14 4XZ 0.00016 -0.00011 -0.00003 0.00229 15 4YZ 0.00005 0.00006 0.00007 -0.00011 0.00236 16 2 N 1S -0.00884 0.00292 0.00192 -0.00003 -0.00082 17 2S 0.01892 -0.00582 -0.00446 0.00006 0.00189 18 2PX 0.00868 -0.00120 0.01715 0.00006 0.00159 19 2PY -0.01525 0.01149 0.00720 -0.00040 -0.00009 20 2PZ -0.00083 0.00185 0.00182 -0.00603 0.03626 21 3S 0.03072 -0.00585 -0.00636 0.00053 0.00322 22 3PX 0.00418 -0.00084 0.00807 0.00021 0.00230 23 3PY -0.01023 0.00554 0.00421 -0.00033 0.00135 24 3PZ -0.00075 0.00158 0.00198 -0.00425 0.03024 25 4XX -0.00026 0.00029 0.00015 -0.00002 0.00009 26 4YY -0.00018 -0.00053 0.00026 -0.00004 0.00005 27 4ZZ -0.00077 0.00035 0.00004 0.00004 -0.00035 28 4XY 0.00029 0.00036 0.00097 0.00002 -0.00007 29 4XZ -0.00016 0.00002 -0.00019 0.00014 0.00042 30 4YZ 0.00003 -0.00011 -0.00014 0.00004 0.00000 31 3 H 1S 0.00387 0.00189 0.00962 0.00038 -0.00213 32 2S -0.00293 0.00199 0.00666 -0.00027 -0.00233 33 4 N 1S 0.00545 0.00283 0.00422 0.00095 -0.00017 34 2S -0.01121 -0.00558 -0.00894 -0.00207 0.00047 35 2PX 0.01671 0.01065 0.01100 0.00144 -0.00024 36 2PY -0.01445 -0.00318 0.01389 -0.00114 -0.00043 37 2PZ -0.00045 -0.00318 -0.00186 0.03523 -0.01100 38 3S -0.02245 -0.00576 -0.01459 -0.00358 0.00014 39 3PX 0.00920 0.00465 0.00452 0.00041 -0.00013 40 3PY -0.00755 -0.00235 0.00536 -0.00088 -0.00094 41 3PZ -0.00042 -0.00261 -0.00178 0.02918 -0.00827 42 4XX -0.00011 -0.00045 0.00065 -0.00008 0.00002 43 4YY 0.00096 0.00021 -0.00070 -0.00002 0.00007 44 4ZZ 0.00042 0.00036 0.00038 0.00028 -0.00005 45 4XY -0.00004 0.00039 0.00066 0.00006 -0.00004 46 4XZ 0.00009 0.00009 0.00006 -0.00007 0.00007 47 4YZ -0.00009 -0.00001 0.00011 -0.00005 0.00031 48 5 H 1S 0.00781 0.00076 -0.01003 0.00071 0.00014 49 2S 0.00894 0.00081 -0.00385 0.00064 -0.00027 50 6 C 1S 0.00017 -0.00073 -0.00191 -0.00035 0.00019 51 2S -0.00035 0.00128 0.00363 0.00075 -0.00044 52 2PX 0.00028 -0.00193 -0.00767 -0.00129 0.00053 53 2PY 0.00003 -0.00091 -0.00666 -0.00085 0.00030 54 2PZ 0.00003 -0.00010 -0.00074 0.00014 -0.00007 55 3S 0.00314 0.00184 0.00613 0.00084 0.00003 56 3PX -0.00262 -0.00138 -0.00472 -0.00078 -0.00073 57 3PY -0.00041 -0.00021 -0.00352 -0.00036 0.00038 58 3PZ -0.00015 -0.00018 -0.00062 0.00143 -0.00139 59 4XX -0.00075 -0.00023 0.00027 0.00007 -0.00002 60 4YY 0.00046 0.00014 -0.00020 0.00013 -0.00004 61 4ZZ 0.00011 0.00001 -0.00037 -0.00025 0.00007 62 4XY -0.00007 0.00012 0.00018 0.00018 -0.00007 63 4XZ -0.00005 0.00010 0.00015 -0.00113 0.00025 64 4YZ 0.00002 0.00013 0.00012 -0.00118 0.00039 65 7 H 1S 0.00052 0.00059 -0.00115 -0.00339 0.00099 66 2S 0.00064 0.00081 -0.00144 -0.00758 0.00419 67 8 H 1S -0.00103 -0.00064 -0.00013 -0.00023 0.00010 68 2S -0.00175 -0.00098 -0.00059 -0.00048 0.00073 69 9 H 1S 0.00040 -0.00010 -0.00174 0.00333 -0.00103 70 2S 0.00059 -0.00071 -0.00289 0.00714 -0.00370 71 10 C 1S 0.00090 -0.00053 0.00166 -0.00001 0.00018 72 2S -0.00152 0.00085 -0.00355 0.00001 -0.00039 73 2PX -0.00446 0.00084 -0.00968 -0.00017 -0.00060 74 2PY -0.00010 -0.00068 0.00589 0.00000 0.00013 75 2PZ 0.00014 -0.00010 0.00000 0.00015 -0.00018 76 3S -0.00080 0.00074 -0.00129 0.00052 -0.00016 77 3PX -0.00398 0.00013 -0.00352 -0.00034 -0.00027 78 3PY 0.00226 -0.00070 0.00174 -0.00042 -0.00054 79 3PZ 0.00069 -0.00012 0.00016 0.00053 0.00012 80 4XX 0.00014 0.00012 -0.00035 -0.00001 0.00001 81 4YY -0.00005 -0.00024 0.00001 0.00001 -0.00010 82 4ZZ 0.00016 0.00001 0.00040 -0.00001 0.00013 83 4XY -0.00041 0.00015 0.00076 -0.00001 -0.00001 84 4XZ -0.00004 0.00008 0.00007 -0.00027 0.00154 85 4YZ -0.00002 -0.00004 -0.00001 0.00017 -0.00034 86 11 H 1S 0.00045 0.00018 0.00104 0.00026 -0.00298 87 2S -0.00058 0.00001 0.00110 -0.00076 -0.00602 88 12 H 1S -0.00096 -0.00056 0.00142 0.00015 -0.00062 89 2S -0.00199 -0.00094 0.00111 0.00042 -0.00054 90 13 H 1S 0.00050 0.00047 0.00148 -0.00040 0.00357 91 2S 0.00015 0.00038 0.00194 -0.00006 0.00715 92 14 S 1S 0.00041 -0.00027 0.00160 -0.00003 -0.00003 93 2S -0.00212 0.00160 -0.00805 0.00015 0.00017 94 2PX -0.00879 0.00146 -0.00701 0.00012 0.00043 95 2PY 0.00887 0.00147 -0.00393 0.00039 0.00002 96 2PZ 0.00040 -0.00052 0.00045 0.01084 0.00966 97 3S 0.00220 -0.00304 0.01563 -0.00023 -0.00030 98 3PX 0.01976 -0.00209 0.01484 -0.00002 -0.00093 99 3PY -0.02495 -0.00256 0.00635 -0.00095 -0.00006 100 3PZ -0.00109 0.00120 -0.00099 -0.02617 -0.02301 101 4S 0.00271 0.00135 0.00156 -0.00023 -0.00001 102 4PX 0.01390 0.00084 0.00495 -0.00007 -0.00047 103 4PY -0.01518 0.00038 -0.00009 -0.00064 0.00012 104 4PZ -0.00066 0.00067 -0.00058 -0.01656 -0.01502 105 5XX 0.00008 -0.00035 0.00061 0.00001 -0.00003 106 5YY -0.00027 -0.00030 0.00019 -0.00003 -0.00006 107 5ZZ 0.00010 0.00039 -0.00098 0.00001 0.00009 108 5XY -0.00036 -0.00084 0.00188 -0.00005 -0.00007 109 5XZ -0.00002 0.00003 -0.00007 -0.00044 -0.00070 110 5YZ -0.00002 0.00007 -0.00004 -0.00076 -0.00040 16 17 18 19 20 16 2 N 1S 2.05722 17 2S -0.11276 0.38487 18 2PX -0.00113 -0.00569 0.48729 19 2PY -0.00120 0.00412 0.00541 0.47692 20 2PZ -0.00616 0.01493 0.01491 0.01204 0.67727 21 3S -0.20005 0.43861 0.00022 -0.02005 0.03087 22 3PX -0.00244 0.00110 0.24662 -0.00075 0.03031 23 3PY 0.00103 -0.00028 0.00166 0.23656 0.02975 24 3PZ -0.00589 0.01483 0.02179 0.01780 0.53620 25 4XX -0.01888 0.00359 0.00336 0.01316 0.00177 26 4YY -0.01776 0.00153 0.00372 -0.00490 0.00131 27 4ZZ -0.00901 -0.01656 -0.00244 0.00008 -0.00586 28 4XY -0.00164 0.00367 0.01422 0.01261 -0.00150 29 4XZ 0.00111 -0.00226 -0.00571 -0.00180 0.00776 30 4YZ 0.00105 -0.00224 -0.00233 -0.00550 -0.00596 31 3 H 1S -0.05312 0.10931 0.22163 0.17928 -0.04402 32 2S 0.00480 -0.01489 0.12016 0.10432 -0.03517 33 4 N 1S -0.00432 0.00986 0.01182 -0.01254 -0.00191 34 2S 0.00947 -0.02125 -0.02724 0.03098 0.00517 35 2PX -0.01076 0.02690 0.02228 -0.04401 -0.00008 36 2PY 0.01267 -0.02940 -0.02538 0.03400 0.00360 37 2PZ 0.00268 -0.00572 -0.00836 -0.00384 -0.12885 38 3S 0.01867 -0.03743 -0.07014 0.05271 0.00421 39 3PX -0.00759 0.01789 0.02706 -0.03244 -0.00323 40 3PY 0.00395 -0.00989 -0.02137 0.00779 -0.00935 41 3PZ 0.00264 -0.00548 -0.00892 -0.00503 -0.11627 42 4XX -0.00029 0.00011 0.00096 0.00056 0.00007 43 4YY -0.00124 0.00250 0.00208 -0.00518 0.00017 44 4ZZ -0.00019 0.00046 -0.00008 0.00026 -0.00011 45 4XY 0.00155 -0.00302 -0.00280 0.00771 0.00015 46 4XZ 0.00003 -0.00006 -0.00029 -0.00011 -0.00497 47 4YZ -0.00008 0.00014 0.00017 0.00003 0.00592 48 5 H 1S -0.00829 0.01865 0.01412 -0.03258 -0.00507 49 2S -0.00985 0.02074 0.01784 -0.04988 -0.00947 50 6 C 1S -0.00172 0.00389 0.00726 -0.00026 0.00104 51 2S 0.00443 -0.00940 -0.01958 0.00016 -0.00411 52 2PX -0.00622 0.01345 0.01927 -0.00711 0.00421 53 2PY 0.00330 -0.00777 -0.02133 -0.02144 0.00122 54 2PZ -0.00021 -0.00002 0.00149 0.00072 -0.01403 55 3S 0.00367 -0.00920 -0.01948 0.00844 0.00154 56 3PX 0.00187 -0.00300 -0.01424 -0.00789 -0.01143 57 3PY 0.00007 -0.00024 -0.00224 -0.00959 0.00423 58 3PZ 0.00023 -0.00059 -0.00097 -0.00133 -0.03676 59 4XX 0.00026 -0.00063 0.00040 0.00313 0.00028 60 4YY -0.00034 0.00084 0.00054 -0.00154 -0.00081 61 4ZZ 0.00027 -0.00054 -0.00212 -0.00143 0.00063 62 4XY 0.00065 -0.00131 -0.00332 -0.00062 -0.00053 63 4XZ 0.00000 0.00000 0.00021 0.00053 0.00278 64 4YZ -0.00011 0.00022 0.00036 0.00027 0.00525 65 7 H 1S 0.00194 -0.00453 -0.01104 -0.00785 0.00884 66 2S -0.00110 0.00217 -0.00253 -0.00546 0.06839 67 8 H 1S -0.00262 0.00565 0.01505 0.00945 0.00189 68 2S -0.00440 0.00911 0.03113 0.01340 0.01126 69 9 H 1S 0.00271 -0.00577 -0.01471 -0.01121 -0.01097 70 2S 0.00079 -0.00131 -0.00974 -0.01366 -0.06176 71 10 C 1S 0.01009 -0.01914 0.05710 -0.02052 0.00169 72 2S -0.01858 0.03403 -0.11998 0.04240 -0.00342 73 2PX -0.05557 0.12791 -0.27049 0.11365 -0.00433 74 2PY 0.02929 -0.06217 0.12397 -0.04847 0.00328 75 2PZ -0.00028 0.00101 -0.00134 -0.00004 0.01472 76 3S 0.00776 -0.02401 -0.06583 0.00357 -0.00123 77 3PX -0.00769 0.01917 -0.09151 0.03416 -0.00005 78 3PY 0.00507 -0.01114 0.03247 -0.02860 -0.00564 79 3PZ -0.00038 0.00038 0.00293 -0.00294 -0.00053 80 4XX -0.00660 0.01507 -0.01041 0.01425 0.00010 81 4YY 0.00181 -0.00360 0.00210 -0.01084 -0.00157 82 4ZZ 0.00310 -0.00715 0.01180 -0.00427 0.00191 83 4XY 0.00466 -0.01074 0.01669 0.00333 0.00016 84 4XZ -0.00051 0.00122 0.00046 0.00089 0.02683 85 4YZ 0.00025 -0.00051 -0.00022 -0.00062 -0.00779 86 11 H 1S 0.00718 -0.02028 0.02952 -0.00281 -0.04199 87 2S 0.00843 -0.02088 0.04330 0.00335 -0.08423 88 12 H 1S 0.01094 -0.02414 0.01725 -0.03107 -0.00822 89 2S 0.01122 -0.02251 0.03205 -0.04216 -0.01024 90 13 H 1S 0.00545 -0.01623 0.03324 -0.00334 0.05039 91 2S 0.00477 -0.01288 0.05179 0.00125 0.10353 92 14 S 1S 0.00063 -0.00180 0.00181 0.00317 0.00024 93 2S -0.00273 0.00699 -0.00818 -0.01337 -0.00094 94 2PX 0.00185 0.00130 -0.00144 -0.00655 0.00143 95 2PY -0.01235 0.02368 -0.00520 -0.03377 -0.00287 96 2PZ -0.00151 0.00316 0.00422 0.00242 0.05700 97 3S 0.00760 -0.01606 0.02194 0.03348 0.00273 98 3PX -0.00446 0.00178 0.00678 0.01546 -0.00381 99 3PY 0.03147 -0.06449 0.01854 0.09126 0.00712 100 3PZ 0.00395 -0.00877 -0.01120 -0.00621 -0.15221 101 4S -0.00236 0.00622 0.00743 0.00258 -0.00008 102 4PX -0.00745 0.01232 0.00029 -0.01059 -0.00366 103 4PY 0.01603 -0.03162 0.01360 0.06034 0.00491 104 4PZ 0.00301 -0.00673 -0.00848 -0.00455 -0.11837 105 5XX 0.00125 -0.00314 -0.00026 0.00827 0.00083 106 5YY -0.00099 0.00195 -0.00087 -0.00823 -0.00123 107 5ZZ -0.00094 0.00227 0.00026 -0.00320 0.00020 108 5XY 0.00158 -0.00391 0.00089 0.00357 0.00030 109 5XZ -0.00007 0.00020 0.00021 -0.00039 0.00219 110 5YZ -0.00013 0.00033 0.00047 0.00009 0.00658 21 22 23 24 25 21 3S 0.58675 22 3PX 0.00805 0.12783 23 3PY -0.03741 -0.00106 0.12871 24 3PZ 0.02580 0.02957 0.02920 0.43331 25 4XX 0.00394 0.00210 0.00610 0.00163 0.00099 26 4YY -0.00225 0.00153 -0.00085 0.00106 -0.00023 27 4ZZ -0.01840 -0.00161 0.00006 -0.00474 -0.00010 28 4XY 0.00232 0.00642 0.00700 -0.00048 0.00045 29 4XZ -0.00229 -0.00263 -0.00051 0.00694 -0.00013 30 4YZ -0.00228 -0.00115 -0.00285 -0.00415 -0.00020 31 3 H 1S 0.11023 0.10853 0.08733 -0.02674 0.00790 32 2S -0.04542 0.05505 0.05543 -0.02445 0.00411 33 4 N 1S 0.01367 0.00134 -0.00443 -0.00162 -0.00068 34 2S -0.02856 -0.00433 0.01173 0.00445 0.00136 35 2PX 0.02953 0.00348 -0.01457 0.00133 -0.00160 36 2PY -0.06037 -0.00622 0.02762 0.00157 0.00184 37 2PZ -0.00907 -0.00516 -0.00643 -0.12119 -0.00003 38 3S -0.10812 -0.02208 0.04141 0.00381 0.00244 39 3PX 0.02340 0.00991 -0.01392 -0.00134 -0.00104 40 3PY -0.01972 -0.00559 0.00744 -0.00951 0.00083 41 3PZ -0.00914 -0.00515 -0.00625 -0.10413 -0.00014 42 4XX 0.00143 0.00024 0.00042 0.00011 -0.00012 43 4YY 0.00515 0.00103 -0.00402 0.00026 -0.00006 44 4ZZ 0.00061 -0.00043 0.00036 -0.00020 -0.00001 45 4XY -0.00318 -0.00206 0.00343 0.00022 0.00011 46 4XZ -0.00009 -0.00013 0.00005 -0.00272 -0.00002 47 4YZ 0.00012 0.00038 0.00034 0.00485 0.00003 48 5 H 1S 0.04164 0.00633 -0.02624 -0.00368 -0.00097 49 2S 0.05478 0.00839 -0.03714 -0.00861 -0.00118 50 6 C 1S 0.00185 0.00633 0.00337 0.00039 -0.00003 51 2S -0.01034 -0.01230 -0.00713 -0.00256 -0.00016 52 2PX 0.02787 0.01083 0.00038 0.00254 -0.00102 53 2PY -0.01267 -0.01496 -0.03217 0.00192 0.00049 54 2PZ 0.00163 0.00314 0.00441 -0.00253 0.00001 55 3S 0.00973 -0.01539 -0.00878 0.00226 -0.00039 56 3PX -0.00715 -0.00577 0.00073 -0.01065 -0.00087 57 3PY -0.00593 -0.00173 -0.01409 0.00428 0.00066 58 3PZ -0.00176 0.00008 0.00050 -0.02512 -0.00005 59 4XX -0.00143 0.00088 0.00281 0.00005 0.00009 60 4YY 0.00140 0.00003 -0.00094 -0.00070 -0.00007 61 4ZZ -0.00042 -0.00143 -0.00178 0.00068 -0.00003 62 4XY -0.00245 -0.00162 -0.00045 -0.00056 0.00002 63 4XZ -0.00013 0.00014 0.00054 0.00275 0.00001 64 4YZ 0.00038 0.00041 0.00069 0.00513 0.00001 65 7 H 1S -0.00446 -0.00675 -0.01123 0.01341 0.00007 66 2S 0.00194 -0.00039 -0.00391 0.06115 0.00017 67 8 H 1S 0.01384 0.00955 0.01218 0.00111 -0.00046 68 2S 0.01232 0.01922 0.01507 0.00922 0.00035 69 9 H 1S -0.00793 -0.01154 -0.01915 -0.01354 -0.00001 70 2S -0.00677 -0.00900 -0.01704 -0.05472 -0.00015 71 10 C 1S -0.00736 0.02684 -0.00325 0.00169 -0.00515 72 2S 0.02263 -0.05641 0.01061 -0.00423 0.00789 73 2PX 0.12493 -0.13902 0.06487 -0.00617 -0.00377 74 2PY -0.11019 0.05737 -0.01383 0.00442 -0.00769 75 2PZ -0.00200 0.00024 -0.00226 -0.02546 0.00080 76 3S -0.02119 -0.02803 -0.01401 -0.00279 0.00643 77 3PX 0.00832 -0.04680 0.02258 -0.00108 -0.00241 78 3PY -0.01248 0.01405 -0.01613 -0.00519 -0.00332 79 3PZ 0.00405 0.00214 -0.00410 -0.01631 0.00041 80 4XX 0.01827 -0.00522 0.00677 0.00012 0.00040 81 4YY -0.00824 0.00074 -0.00419 -0.00175 -0.00070 82 4ZZ -0.00547 0.00629 -0.00294 0.00209 0.00035 83 4XY -0.01338 0.00840 0.00159 0.00021 0.00029 84 4XZ 0.00181 0.00111 0.00163 0.02326 -0.00001 85 4YZ -0.00124 -0.00042 -0.00031 -0.00514 -0.00018 86 11 H 1S -0.01885 0.01686 -0.01212 -0.05157 0.00634 87 2S -0.02615 0.02018 -0.00482 -0.08326 0.00359 88 12 H 1S -0.06516 0.00644 -0.01050 -0.00901 -0.00301 89 2S -0.07362 0.01313 -0.00810 -0.00926 -0.00451 90 13 H 1S -0.01102 0.02117 -0.00539 0.06161 0.00477 91 2S -0.00641 0.03155 0.00289 0.10287 0.00273 92 14 S 1S 0.00268 0.00508 -0.00093 -0.00004 -0.00001 93 2S -0.00623 -0.01885 0.00157 -0.00011 -0.00013 94 2PX -0.06627 -0.00151 0.02008 0.00297 0.00238 95 2PY 0.11653 -0.00664 -0.04807 -0.00528 -0.00069 96 2PZ 0.01051 0.00804 0.00405 0.06538 0.00004 97 3S -0.01265 0.02717 0.00886 0.00261 0.00092 98 3PX 0.12827 -0.01657 -0.03103 -0.00682 -0.00361 99 3PY -0.28988 -0.00823 0.11634 0.01600 0.00066 100 3PZ -0.02413 -0.02168 -0.01347 -0.16877 -0.00039 101 4S 0.03708 0.02082 -0.01260 -0.00149 0.00220 102 4PX 0.11081 -0.00533 -0.03577 -0.00662 -0.00141 103 4PY -0.15234 0.00288 0.06731 0.00939 0.00192 104 4PZ -0.01692 -0.01494 -0.00928 -0.12224 -0.00037 105 5XX 0.00136 -0.00111 0.00243 0.00049 -0.00006 106 5YY -0.00702 -0.00137 -0.00087 -0.00067 -0.00026 107 5ZZ 0.00541 0.00137 -0.00244 0.00006 0.00014 108 5XY -0.01177 -0.00210 0.00435 0.00070 -0.00048 109 5XZ -0.00022 -0.00026 -0.00038 -0.00087 0.00002 110 5YZ 0.00023 0.00003 -0.00007 0.00268 0.00005 26 27 28 29 30 26 4YY 0.00094 27 4ZZ -0.00002 0.00090 28 4XY -0.00011 -0.00016 0.00151 29 4XZ -0.00002 0.00007 -0.00028 0.00052 30 4YZ 0.00001 0.00015 -0.00023 -0.00017 0.00049 31 3 H 1S 0.00032 -0.00527 0.01381 -0.00474 -0.00338 32 2S 0.00043 0.00024 0.00877 -0.00243 -0.00167 33 4 N 1S -0.00053 -0.00014 0.00185 -0.00005 -0.00009 34 2S 0.00062 0.00032 -0.00361 0.00015 0.00017 35 2PX -0.00232 0.00028 0.00825 -0.00013 -0.00020 36 2PY 0.00113 0.00008 -0.00423 0.00014 0.00031 37 2PZ 0.00031 0.00076 -0.00069 0.00197 -0.00504 38 3S 0.00186 0.00151 -0.00477 0.00044 0.00011 39 3PX -0.00082 -0.00014 0.00388 -0.00025 0.00002 40 3PY 0.00035 -0.00008 -0.00358 -0.00007 0.00032 41 3PZ 0.00021 0.00080 -0.00063 0.00127 -0.00291 42 4XX 0.00027 -0.00010 0.00003 -0.00003 0.00003 43 4YY -0.00018 -0.00005 0.00007 -0.00001 0.00005 44 4ZZ -0.00010 0.00002 0.00017 0.00004 -0.00006 45 4XY -0.00015 0.00014 0.00037 0.00004 -0.00007 46 4XZ -0.00006 0.00006 0.00007 -0.00012 0.00039 47 4YZ 0.00002 -0.00006 -0.00005 0.00011 -0.00006 48 5 H 1S -0.00092 -0.00018 0.00128 -0.00010 0.00001 49 2S -0.00127 -0.00053 -0.00025 -0.00023 0.00035 50 6 C 1S 0.00022 -0.00028 -0.00001 -0.00017 -0.00008 51 2S -0.00037 0.00050 0.00010 0.00037 0.00022 52 2PX 0.00128 -0.00050 -0.00154 -0.00042 -0.00013 53 2PY -0.00075 0.00032 -0.00231 0.00057 0.00055 54 2PZ -0.00031 0.00002 0.00022 0.00058 0.00144 55 3S -0.00100 0.00036 0.00095 0.00042 0.00028 56 3PX 0.00098 0.00035 -0.00206 -0.00005 0.00014 57 3PY -0.00050 0.00000 -0.00094 0.00022 0.00016 58 3PZ -0.00019 0.00028 0.00005 -0.00020 0.00117 59 4XX 0.00009 -0.00002 -0.00015 -0.00002 -0.00006 60 4YY -0.00003 0.00001 0.00017 -0.00001 -0.00002 61 4ZZ -0.00004 0.00003 -0.00012 0.00004 0.00007 62 4XY -0.00009 0.00008 0.00000 0.00006 0.00000 63 4XZ -0.00001 -0.00001 0.00004 -0.00008 0.00015 64 4YZ -0.00003 -0.00004 0.00006 0.00001 0.00018 65 7 H 1S -0.00060 0.00016 -0.00033 0.00057 0.00124 66 2S -0.00024 -0.00051 -0.00002 0.00098 0.00064 67 8 H 1S 0.00087 -0.00028 -0.00017 -0.00035 -0.00024 68 2S 0.00079 -0.00063 0.00010 -0.00046 -0.00042 69 9 H 1S -0.00023 0.00040 -0.00089 0.00010 -0.00065 70 2S -0.00005 0.00059 -0.00055 -0.00050 -0.00040 71 10 C 1S 0.00021 0.00137 0.00402 -0.00057 0.00005 72 2S -0.00176 -0.00272 -0.00715 0.00110 -0.00013 73 2PX 0.00272 -0.00291 -0.00631 0.00219 -0.00058 74 2PY 0.01231 0.00169 -0.00700 -0.00034 0.00068 75 2PZ 0.00043 -0.00058 0.00020 -0.01137 0.00533 76 3S -0.00254 -0.00053 -0.00732 0.00103 0.00046 77 3PX 0.00178 0.00011 -0.00315 0.00105 -0.00010 78 3PY 0.00446 0.00010 -0.00411 0.00003 0.00025 79 3PZ -0.00016 -0.00023 0.00021 -0.00559 0.00312 80 4XX -0.00034 -0.00051 0.00044 -0.00006 -0.00019 81 4YY 0.00087 0.00014 -0.00071 -0.00008 0.00022 82 4ZZ -0.00043 0.00018 0.00040 0.00007 -0.00006 83 4XY 0.00009 0.00030 0.00034 -0.00021 -0.00003 84 4XZ 0.00011 -0.00023 -0.00012 0.00086 -0.00046 85 4YZ 0.00016 0.00010 -0.00014 0.00019 0.00000 86 11 H 1S -0.00407 -0.00014 0.00204 -0.00639 0.00255 87 2S -0.00254 0.00077 0.00324 -0.00583 0.00155 88 12 H 1S 0.00789 0.00020 -0.00782 -0.00049 0.00110 89 2S 0.00808 0.00069 -0.00498 -0.00064 0.00114 90 13 H 1S -0.00303 -0.00056 0.00052 0.00652 -0.00329 91 2S -0.00193 -0.00065 0.00197 0.00567 -0.00265 92 14 S 1S -0.00004 -0.00016 -0.00005 -0.00005 -0.00004 93 2S -0.00014 0.00029 -0.00018 0.00017 0.00015 94 2PX 0.00052 0.00125 -0.00199 0.00013 0.00020 95 2PY -0.00455 -0.00173 -0.00451 0.00008 0.00054 96 2PZ -0.00018 -0.00059 0.00010 0.00098 0.00347 97 3S 0.00129 0.00005 0.00133 -0.00028 -0.00032 98 3PX -0.00077 -0.00142 0.00511 -0.00007 -0.00045 99 3PY 0.01200 0.00232 0.01300 0.00000 -0.00130 100 3PZ 0.00040 0.00142 -0.00030 -0.00313 -0.00892 101 4S -0.00362 -0.00002 -0.00343 -0.00020 0.00005 102 4PX -0.00339 -0.00088 0.00002 -0.00009 0.00004 103 4PY 0.00457 0.00146 0.00533 -0.00011 -0.00084 104 4PZ 0.00022 0.00113 -0.00008 -0.00249 -0.00466 105 5XX 0.00012 0.00000 0.00027 0.00002 -0.00012 106 5YY 0.00062 -0.00008 0.00046 0.00001 0.00007 107 5ZZ -0.00047 -0.00002 -0.00065 -0.00001 0.00007 108 5XY 0.00120 -0.00001 0.00115 0.00004 -0.00008 109 5XZ 0.00004 -0.00004 -0.00005 0.00013 -0.00074 110 5YZ 0.00003 -0.00008 -0.00004 0.00007 -0.00066 31 32 33 34 35 31 3 H 1S 0.20785 32 2S 0.10115 0.07436 33 4 N 1S 0.00558 0.00095 2.05734 34 2S -0.01157 -0.00235 -0.11259 0.38351 35 2PX 0.01422 0.01151 0.00176 0.00205 0.46435 36 2PY -0.01635 -0.01730 0.00472 -0.00727 -0.00402 37 2PZ 0.00591 0.00282 0.00476 -0.01113 -0.00556 38 3S -0.02565 0.00285 -0.20305 0.44491 -0.04244 39 3PX 0.01115 0.00618 -0.00105 0.00460 0.21475 40 3PY -0.01583 -0.01766 -0.00463 0.01023 -0.02179 41 3PZ 0.00375 0.00183 0.00431 -0.01065 -0.00780 42 4XX 0.00033 -0.00040 -0.01610 -0.00241 -0.00420 43 4YY 0.00026 0.00034 -0.02072 0.00787 0.00870 44 4ZZ 0.00038 0.00007 -0.00878 -0.01708 0.00147 45 4XY 0.00134 0.00216 0.00110 -0.00240 0.00858 46 4XZ 0.00013 -0.00014 -0.00029 0.00065 0.00326 47 4YZ -0.00050 -0.00056 -0.00003 0.00004 0.00009 48 5 H 1S 0.00437 0.00586 -0.05547 0.11658 0.04438 49 2S -0.00308 -0.00751 -0.00078 -0.00166 0.02731 50 6 C 1S 0.00227 -0.00301 0.00951 -0.01884 -0.04835 51 2S -0.00719 0.00541 -0.01747 0.03317 0.10004 52 2PX 0.00031 -0.01242 0.05015 -0.11125 -0.20205 53 2PY -0.00888 0.01860 0.03385 -0.07621 -0.15310 54 2PZ -0.00100 -0.00646 0.00477 -0.01079 -0.02009 55 3S -0.00395 0.00546 0.01885 -0.04452 0.07904 56 3PX -0.01463 -0.01215 0.00508 -0.01217 -0.08666 57 3PY 0.00036 0.01097 0.00257 -0.00638 -0.05197 58 3PZ 0.00066 -0.00198 0.00102 -0.00226 -0.00771 59 4XX 0.00011 -0.00143 -0.00363 0.00833 -0.00018 60 4YY 0.00035 0.00052 -0.00118 0.00276 0.00640 61 4ZZ -0.00116 0.00057 0.00315 -0.00696 -0.00878 62 4XY -0.00151 0.00005 -0.00605 0.01363 0.01566 63 4XZ -0.00006 -0.00009 -0.00103 0.00235 0.00247 64 4YZ -0.00034 -0.00058 -0.00085 0.00196 0.00258 65 7 H 1S -0.00608 0.00523 0.00614 -0.01577 -0.01701 66 2S -0.00597 0.00138 0.00400 -0.00997 -0.02228 67 8 H 1S 0.00344 -0.01084 0.00923 -0.02189 -0.03450 68 2S 0.01315 -0.00535 0.00646 -0.01474 -0.05425 69 9 H 1S -0.00406 0.01309 0.00754 -0.01890 -0.02068 70 2S 0.00151 0.01226 0.00738 -0.01772 -0.02919 71 10 C 1S 0.01138 0.00664 0.00113 -0.00353 0.00569 72 2S -0.02773 -0.01620 -0.00363 0.00842 -0.01573 73 2PX -0.05585 -0.06442 -0.01051 0.02385 -0.03114 74 2PY 0.00077 -0.00230 0.00496 -0.01205 0.02065 75 2PZ 0.00255 0.00607 0.00049 -0.00154 0.00001 76 3S -0.03632 -0.01573 -0.00241 0.00544 -0.01595 77 3PX -0.02960 -0.02441 -0.00722 0.01549 -0.02478 78 3PY -0.00811 -0.01179 0.00246 -0.00580 0.00657 79 3PZ 0.00216 0.00232 0.00069 -0.00164 0.00068 80 4XX 0.00507 -0.00007 -0.00036 0.00101 -0.00139 81 4YY -0.00487 -0.00239 0.00017 -0.00056 0.00181 82 4ZZ 0.00234 0.00305 0.00027 -0.00061 0.00027 83 4XY 0.00584 0.00563 -0.00013 0.00018 -0.00111 84 4XZ -0.00184 -0.00197 -0.00014 0.00037 -0.00004 85 4YZ -0.00024 -0.00037 0.00001 -0.00004 0.00007 86 11 H 1S 0.02145 0.02791 0.00110 -0.00257 -0.00167 87 2S 0.03099 0.03185 -0.00043 0.00039 -0.00563 88 12 H 1S -0.02175 -0.01357 0.00143 -0.00394 0.00897 89 2S -0.01523 -0.00624 0.00099 -0.00327 0.01335 90 13 H 1S 0.00877 0.01093 0.00075 -0.00118 0.00047 91 2S 0.01379 0.01019 -0.00002 0.00040 -0.00176 92 14 S 1S 0.00085 -0.00065 0.00072 -0.00229 0.00323 93 2S -0.00398 0.00340 -0.00312 0.00877 -0.01356 94 2PX -0.00452 -0.00111 -0.01390 0.02807 -0.03378 95 2PY -0.01997 -0.04150 0.00419 -0.00479 -0.00369 96 2PZ -0.00308 -0.00819 0.00162 -0.00307 0.00050 97 3S 0.01311 -0.00319 0.00927 -0.02074 0.03779 98 3PX 0.01464 0.00302 0.03621 -0.07608 0.09493 99 3PY 0.05661 0.11424 -0.01029 0.01858 0.00845 100 3PZ 0.00825 0.02234 -0.00435 0.00813 -0.00162 101 4S -0.00526 -0.02721 -0.00139 0.00362 0.00558 102 4PX -0.00365 -0.01965 0.01868 -0.03799 0.06241 103 4PY 0.03249 0.05538 -0.01113 0.02230 -0.01603 104 4PZ 0.00586 0.01475 -0.00281 0.00528 -0.00096 105 5XX 0.00215 0.00202 -0.00048 0.00060 -0.00732 106 5YY -0.00079 0.00276 0.00084 -0.00195 0.00802 107 5ZZ -0.00189 -0.00383 -0.00092 0.00215 -0.00255 108 5XY 0.00324 0.00723 0.00186 -0.00439 0.00474 109 5XZ 0.00006 0.00054 0.00005 -0.00016 0.00022 110 5YZ 0.00000 0.00042 -0.00008 0.00013 -0.00004 36 37 38 39 40 36 2PY 0.49275 37 2PZ -0.00571 0.68999 38 3S -0.01176 -0.02092 0.59842 39 3PX -0.02529 -0.00854 -0.01851 0.10185 40 3PY 0.25015 -0.00230 0.01295 -0.02146 0.13109 41 3PZ -0.00883 0.54402 -0.01752 -0.00833 -0.00412 42 4XX 0.01071 -0.00162 -0.00695 -0.00237 0.00544 43 4YY -0.02029 -0.00160 0.00868 0.00521 -0.01038 44 4ZZ 0.00123 0.00435 -0.01897 0.00039 -0.00006 45 4XY 0.00520 0.00033 -0.00582 0.00328 0.00146 46 4XZ 0.00022 -0.00713 0.00047 0.00165 -0.00001 47 4YZ 0.00364 -0.00040 -0.00004 -0.00010 0.00174 48 5 H 1S -0.28202 0.00919 0.13052 0.03563 -0.14000 49 2S -0.13527 0.00460 -0.02086 0.02082 -0.06745 50 6 C 1S -0.04147 -0.00536 0.00697 -0.01747 -0.01796 51 2S 0.08500 0.01192 -0.00510 0.03967 0.03644 52 2PX -0.16484 -0.02163 -0.11599 -0.08589 -0.07095 53 2PY -0.11688 -0.01580 -0.06393 -0.06813 -0.06668 54 2PZ -0.01652 0.01860 -0.00894 -0.00596 -0.00812 55 3S 0.08015 0.00338 -0.11592 0.02949 0.03013 56 3PX -0.05393 -0.00489 0.00172 -0.03787 -0.01917 57 3PY -0.05269 -0.00600 0.00774 -0.02247 -0.02964 58 3PZ -0.00673 0.02773 0.00041 -0.00216 -0.00274 59 4XX 0.01560 0.00276 0.00995 -0.00066 0.00887 60 4YY -0.01050 0.00187 0.00251 0.00344 -0.00551 61 4ZZ -0.00832 -0.00490 -0.00703 -0.00383 -0.00467 62 4XY 0.00678 0.00352 0.01562 0.00693 0.00293 63 4XZ 0.00282 -0.02143 0.00285 0.00124 0.00146 64 4YZ 0.00122 -0.02110 0.00242 0.00151 0.00056 65 7 H 1S -0.02581 -0.05436 -0.02386 -0.00652 -0.01840 66 2S -0.04397 -0.12989 -0.00520 -0.00695 -0.02609 67 8 H 1S 0.00197 -0.00196 -0.04065 -0.01594 0.00873 68 2S -0.00283 -0.00604 -0.01594 -0.02395 0.00655 69 9 H 1S -0.02940 0.05101 -0.02982 -0.01204 -0.01995 70 2S -0.05281 0.12090 -0.01584 -0.01417 -0.02887 71 10 C 1S -0.00575 -0.00131 0.00413 0.00093 -0.00396 72 2S 0.01396 0.00244 0.00416 -0.00984 0.01027 73 2PX 0.02404 0.00474 0.06265 -0.02372 0.01815 74 2PY -0.01394 -0.00312 -0.02230 0.02022 -0.00990 75 2PZ -0.00003 0.01764 -0.00074 -0.00212 0.00201 76 3S 0.02910 0.00771 -0.01599 -0.00856 0.01810 77 3PX 0.01692 0.00059 0.03916 -0.01499 0.01150 78 3PY -0.00275 -0.00476 -0.02598 0.00776 -0.00116 79 3PZ 0.00108 0.00475 -0.00603 -0.00047 0.00149 80 4XX 0.00131 -0.00008 0.00157 -0.00129 0.00083 81 4YY -0.00151 0.00051 0.00089 0.00145 -0.00070 82 4ZZ -0.00009 -0.00084 -0.00289 0.00041 -0.00029 83 4XY 0.00017 0.00003 -0.00056 -0.00013 -0.00037 84 4XZ 0.00018 -0.00738 0.00037 0.00000 -0.00046 85 4YZ -0.00013 0.00180 -0.00001 0.00020 -0.00001 86 11 H 1S 0.00038 0.01894 -0.01150 -0.00179 0.00143 87 2S -0.00311 0.01923 0.00291 -0.00293 0.00026 88 12 H 1S -0.00626 0.00347 -0.00442 0.00973 -0.00309 89 2S -0.01753 0.00691 0.01576 0.01129 -0.00980 90 13 H 1S 0.00046 -0.02406 -0.01337 0.00176 -0.00256 91 2S -0.00212 -0.03332 -0.00616 0.00050 -0.00523 92 14 S 1S 0.00218 -0.00030 0.00308 0.00052 0.00479 93 2S -0.00959 0.00123 -0.00666 -0.00202 -0.01759 94 2PX -0.00613 0.00465 0.11631 -0.02863 -0.00606 95 2PY 0.00750 0.00054 -0.07837 0.01031 0.00626 96 2PZ -0.00177 0.06000 -0.01173 0.00037 -0.00441 97 3S 0.02583 -0.00341 -0.01080 0.00476 0.02374 98 3PX 0.02121 -0.01290 -0.29046 0.04530 -0.00899 99 3PY -0.01747 -0.00166 0.15642 -0.00286 -0.03417 100 3PZ 0.00446 -0.16236 0.03117 0.00117 0.01365 101 4S 0.00734 -0.00415 0.02724 -0.00170 0.01954 102 4PX 0.01231 -0.01042 -0.15632 0.03136 0.00178 103 4PY -0.01106 -0.00126 0.12287 -0.01088 -0.01339 104 4PZ 0.00281 -0.11542 0.01907 0.00098 0.00860 105 5XX 0.00128 0.00106 -0.00812 -0.00344 -0.00008 106 5YY -0.00221 -0.00053 0.00266 0.00377 -0.00235 107 5ZZ 0.00144 -0.00050 0.00552 -0.00076 0.00220 108 5XY 0.00205 -0.00048 -0.01022 0.00158 -0.00195 109 5XZ -0.00017 0.00784 0.00070 0.00002 0.00026 110 5YZ -0.00013 0.00097 0.00091 -0.00007 0.00023 41 42 43 44 45 41 3PZ 0.43639 42 4XX -0.00128 0.00141 43 4YY -0.00107 -0.00080 0.00172 44 4ZZ 0.00333 0.00011 -0.00024 0.00092 45 4XY 0.00014 0.00023 -0.00009 0.00015 0.00072 46 4XZ -0.00536 0.00001 0.00007 -0.00005 0.00005 47 4YZ -0.00115 0.00005 -0.00013 0.00003 0.00003 48 5 H 1S 0.00909 -0.00789 0.01579 -0.00541 -0.00317 49 2S 0.00470 -0.00383 0.00775 -0.00022 -0.00129 50 6 C 1S -0.00293 -0.00439 -0.00118 0.00096 -0.00469 51 2S 0.00715 0.00648 0.00084 -0.00219 0.00822 52 2PX -0.01197 0.00768 -0.00457 0.00260 -0.00617 53 2PY -0.00808 -0.01080 0.01003 0.00270 0.00092 54 2PZ -0.02018 -0.00111 -0.00048 0.00180 -0.00100 55 3S 0.00067 0.00780 -0.00085 0.00115 0.00940 56 3PX -0.00202 0.00337 -0.00231 -0.00035 -0.00314 57 3PY -0.00305 -0.00597 0.00593 0.00008 0.00036 58 3PZ 0.00864 -0.00066 -0.00014 0.00075 -0.00052 59 4XX 0.00198 0.00069 -0.00093 -0.00031 -0.00018 60 4YY 0.00171 -0.00027 0.00060 -0.00012 0.00000 61 4ZZ -0.00390 -0.00049 0.00050 0.00025 0.00005 62 4XY 0.00271 -0.00068 0.00059 -0.00043 0.00028 63 4XZ -0.01713 0.00009 -0.00002 -0.00020 0.00002 64 4YZ -0.01899 -0.00001 0.00002 -0.00010 -0.00002 65 7 H 1S -0.06213 -0.00229 0.00423 0.00066 0.00272 66 2S -0.12108 -0.00323 0.00383 0.00023 0.00045 67 8 H 1S -0.00170 0.01065 -0.00679 -0.00027 -0.00093 68 2S -0.00463 0.00704 -0.00582 -0.00019 -0.00268 69 9 H 1S 0.06016 -0.00161 0.00481 -0.00012 0.00341 70 2S 0.11542 -0.00324 0.00421 0.00052 0.00090 71 10 C 1S -0.00089 -0.00009 0.00004 -0.00025 -0.00041 72 2S 0.00180 0.00013 -0.00068 -0.00014 0.00064 73 2PX 0.00468 -0.00066 -0.00206 -0.00012 0.00154 74 2PY -0.00220 -0.00002 0.00125 -0.00014 -0.00170 75 2PZ 0.01862 0.00017 -0.00005 -0.00016 -0.00006 76 3S 0.00606 0.00066 -0.00061 -0.00012 0.00060 77 3PX 0.00066 -0.00047 -0.00112 -0.00037 0.00011 78 3PY -0.00464 0.00080 0.00060 -0.00008 -0.00044 79 3PZ 0.00809 0.00032 0.00004 -0.00011 0.00003 80 4XX -0.00011 0.00005 -0.00014 0.00002 0.00021 81 4YY 0.00060 -0.00011 0.00014 -0.00003 -0.00025 82 4ZZ -0.00083 0.00006 0.00005 0.00000 -0.00003 83 4XY -0.00001 0.00005 -0.00005 -0.00004 0.00001 84 4XZ -0.00649 0.00000 0.00001 -0.00001 0.00000 85 4YZ 0.00166 -0.00001 0.00001 0.00000 -0.00002 86 11 H 1S 0.01678 0.00029 -0.00004 -0.00005 0.00009 87 2S 0.01459 -0.00006 -0.00017 -0.00017 -0.00022 88 12 H 1S 0.00374 -0.00037 0.00072 -0.00017 -0.00118 89 2S 0.00727 -0.00129 0.00098 -0.00018 -0.00176 90 13 H 1S -0.02235 0.00023 0.00017 0.00006 0.00009 91 2S -0.02752 0.00021 0.00017 -0.00007 -0.00009 92 14 S 1S -0.00014 -0.00019 -0.00015 -0.00027 -0.00002 93 2S 0.00070 0.00023 0.00036 0.00057 -0.00025 94 2PX 0.00649 -0.00532 0.00079 -0.00150 -0.00415 95 2PY -0.00055 0.00023 0.00287 0.00127 -0.00050 96 2PZ 0.06784 0.00040 0.00008 0.00032 0.00020 97 3S -0.00251 0.00088 0.00001 0.00007 0.00134 98 3PX -0.01688 0.01527 -0.00275 0.00268 0.01158 99 3PY 0.00079 0.00003 -0.00510 -0.00084 0.00200 100 3PZ -0.17620 -0.00110 -0.00024 -0.00093 -0.00050 101 4S -0.00261 -0.00455 0.00267 -0.00020 -0.00250 102 4PX -0.01194 0.00554 0.00048 0.00159 0.00487 103 4PY 0.00073 -0.00319 -0.00180 -0.00076 -0.00104 104 4PZ -0.11919 -0.00050 -0.00014 -0.00072 -0.00027 105 5XX 0.00050 0.00102 -0.00045 -0.00009 0.00052 106 5YY -0.00030 -0.00006 -0.00001 0.00005 0.00004 107 5ZZ -0.00021 -0.00067 0.00024 -0.00004 -0.00052 108 5XY -0.00065 0.00142 -0.00074 0.00007 0.00095 109 5XZ 0.00380 -0.00013 -0.00002 0.00008 -0.00003 110 5YZ -0.00162 -0.00010 0.00000 0.00003 -0.00003 46 47 48 49 50 46 4XZ 0.00057 47 4YZ 0.00009 0.00021 48 5 H 1S 0.00024 -0.00204 0.20155 49 2S 0.00005 -0.00101 0.08477 0.05262 50 6 C 1S -0.00082 -0.00068 0.01215 0.00472 2.04938 51 2S 0.00148 0.00115 -0.02779 -0.01148 -0.05441 52 2PX -0.00140 -0.00177 0.03080 0.02043 -0.01156 53 2PY -0.00172 -0.00065 0.04958 0.05028 -0.00812 54 2PZ 0.00894 0.00693 0.00339 0.00163 -0.00163 55 3S 0.00133 0.00114 -0.04955 -0.00695 -0.16661 56 3PX -0.00053 -0.00075 0.01326 0.00132 -0.00795 57 3PY -0.00061 -0.00018 0.03326 0.02421 -0.01029 58 3PZ 0.00428 0.00274 0.00255 0.00097 -0.00158 59 4XX -0.00002 0.00009 -0.00730 -0.00571 -0.01709 60 4YY -0.00001 -0.00012 0.00738 0.00324 -0.01806 61 4ZZ 0.00001 0.00000 0.00271 0.00305 -0.01834 62 4XY 0.00002 0.00003 0.00230 -0.00032 0.00154 63 4XZ 0.00027 0.00005 -0.00108 -0.00090 0.00022 64 4YZ 0.00072 0.00046 -0.00031 -0.00051 0.00010 65 7 H 1S 0.00529 0.00402 0.01442 0.01638 -0.05456 66 2S 0.00439 0.00365 0.02249 0.01550 -0.00711 67 8 H 1S 0.00036 -0.00009 -0.02328 -0.01707 -0.05494 68 2S -0.00005 -0.00010 -0.01763 -0.01548 -0.01013 69 9 H 1S -0.00520 -0.00367 0.01849 0.02033 -0.05440 70 2S -0.00491 -0.00395 0.03042 0.02237 -0.00758 71 10 C 1S -0.00001 -0.00001 0.00282 0.00116 0.00070 72 2S -0.00006 0.00004 -0.00701 -0.00242 -0.00159 73 2PX -0.00002 0.00003 -0.01467 -0.02011 -0.00245 74 2PY 0.00001 0.00003 0.00943 0.01070 0.00122 75 2PZ 0.00170 -0.00094 0.00052 0.00267 -0.00031 76 3S -0.00008 0.00019 -0.01331 0.00167 -0.00175 77 3PX -0.00016 0.00010 -0.00914 -0.01136 -0.00039 78 3PY -0.00017 -0.00003 0.00316 0.00921 -0.00075 79 3PZ 0.00130 -0.00057 -0.00014 0.00253 -0.00028 80 4XX 0.00001 0.00000 -0.00101 -0.00125 -0.00004 81 4YY 0.00004 -0.00003 0.00119 0.00085 0.00010 82 4ZZ -0.00004 0.00003 0.00012 0.00065 0.00008 83 4XY -0.00001 -0.00001 -0.00023 -0.00037 0.00012 84 4XZ -0.00023 0.00028 -0.00025 -0.00056 0.00008 85 4YZ 0.00005 -0.00004 0.00014 0.00011 -0.00003 86 11 H 1S 0.00088 -0.00087 0.00009 0.00354 0.00012 87 2S 0.00039 -0.00110 0.00168 0.00091 0.00092 88 12 H 1S 0.00019 -0.00013 0.00540 0.00609 0.00019 89 2S 0.00033 -0.00021 0.01104 0.00322 0.00177 90 13 H 1S -0.00113 0.00102 -0.00071 0.00051 0.00048 91 2S -0.00075 0.00131 0.00018 -0.00169 0.00098 92 14 S 1S 0.00003 0.00005 -0.00074 0.00072 -0.00029 93 2S -0.00009 -0.00018 0.00310 -0.00502 0.00126 94 2PX -0.00004 -0.00008 0.00900 -0.00794 0.00645 95 2PY -0.00001 0.00004 0.00481 0.02476 -0.00104 96 2PZ 0.00306 0.00014 0.00098 -0.00014 -0.00088 97 3S 0.00015 0.00024 -0.01216 0.01027 -0.00255 98 3PX -0.00014 -0.00005 -0.02938 0.02171 -0.01637 99 3PY 0.00006 -0.00022 -0.01146 -0.07627 0.00332 100 3PZ -0.00793 -0.00065 -0.00236 0.00070 0.00229 101 4S 0.00019 0.00017 0.00812 0.02101 0.00289 102 4PX 0.00015 0.00005 -0.00828 0.02566 -0.00846 103 4PY 0.00001 -0.00008 -0.00051 -0.03854 0.00498 104 4PZ -0.00405 -0.00060 -0.00162 0.00049 0.00126 105 5XX -0.00013 -0.00001 -0.00196 -0.00097 0.00002 106 5YY 0.00007 -0.00002 0.00060 -0.00176 -0.00015 107 5ZZ 0.00005 0.00003 0.00064 0.00121 0.00056 108 5XY -0.00004 -0.00001 -0.00425 -0.00436 -0.00092 109 5XZ -0.00075 0.00002 0.00019 0.00015 0.00006 110 5YZ -0.00065 0.00006 0.00013 0.00009 0.00010 51 52 53 54 55 51 2S 0.30554 52 2PX 0.01913 0.37208 53 2PY 0.01009 -0.04052 0.39827 54 2PZ 0.00246 -0.00600 -0.00242 0.42234 55 3S 0.26792 0.02795 0.04023 0.00734 0.26923 56 3PX 0.01664 0.15482 -0.03874 -0.00339 0.00804 57 3PY 0.01775 -0.03510 0.17967 -0.00096 0.02139 58 3PZ 0.00315 -0.00415 -0.00177 0.18457 0.00341 59 4XX -0.00240 0.00031 -0.02070 -0.00119 -0.00371 60 4YY -0.00093 0.00006 -0.00003 -0.00206 -0.00049 61 4ZZ -0.00081 0.00081 0.02103 0.00325 0.00278 62 4XY -0.00278 -0.02536 -0.00028 -0.00288 -0.00495 63 4XZ -0.00038 -0.00167 -0.00274 0.00073 -0.00061 64 4YZ -0.00021 -0.00280 -0.00259 0.02408 -0.00017 65 7 H 1S 0.10520 -0.01666 0.13937 0.22840 0.10790 66 2S 0.02287 -0.01746 0.10333 0.19262 0.02951 67 8 H 1S 0.10841 0.21973 -0.16012 0.00340 0.09222 68 2S 0.03034 0.16864 -0.12940 0.00239 0.01906 69 9 H 1S 0.10525 0.00875 0.16118 -0.21388 0.10383 70 2S 0.02477 0.00150 0.12368 -0.18505 0.02546 71 10 C 1S -0.00146 0.00153 -0.00087 0.00018 -0.00242 72 2S 0.00278 -0.00304 0.00225 -0.00043 0.00597 73 2PX 0.00771 -0.00490 0.01000 -0.00052 0.00251 74 2PY -0.00198 0.00349 0.00036 0.00021 -0.00806 75 2PZ 0.00074 -0.00121 -0.00118 0.00228 0.00221 76 3S 0.00683 -0.01097 0.00372 -0.00128 0.01359 77 3PX 0.00273 0.00038 0.00769 0.00005 -0.00328 78 3PY 0.00086 -0.00052 -0.00011 -0.00137 0.00421 79 3PZ 0.00063 -0.00148 -0.00115 -0.00095 0.00306 80 4XX 0.00027 -0.00031 -0.00064 -0.00004 0.00075 81 4YY -0.00011 0.00019 0.00087 0.00008 -0.00135 82 4ZZ -0.00036 0.00017 -0.00055 -0.00002 0.00018 83 4XY -0.00051 0.00058 -0.00047 -0.00003 -0.00055 84 4XZ -0.00024 0.00030 0.00008 -0.00066 -0.00011 85 4YZ 0.00010 -0.00006 0.00014 0.00027 -0.00010 86 11 H 1S -0.00120 0.00007 -0.00407 0.00196 0.00228 87 2S -0.00282 0.00501 -0.00330 0.00362 -0.00413 88 12 H 1S 0.00021 0.00083 0.00430 0.00028 -0.00535 89 2S -0.00285 0.00518 0.00565 0.00188 -0.01512 90 13 H 1S -0.00221 0.00153 -0.00265 -0.00211 0.00096 91 2S -0.00351 0.00477 -0.00265 -0.00311 -0.00155 92 14 S 1S 0.00050 -0.00137 -0.00087 -0.00007 -0.00108 93 2S -0.00224 0.00597 0.00350 0.00031 0.00297 94 2PX -0.01322 0.02548 0.01669 0.00230 -0.04170 95 2PY 0.00102 0.00012 -0.00005 -0.00061 0.01455 96 2PZ 0.00171 -0.00331 -0.00236 -0.00387 0.00460 97 3S 0.00540 -0.01804 -0.01225 -0.00097 0.00402 98 3PX 0.03478 -0.07121 -0.04657 -0.00624 0.12773 99 3PY -0.00239 -0.00168 0.00069 0.00159 -0.03949 100 3PZ -0.00426 0.00889 0.00641 0.01142 -0.01437 101 4S -0.00583 0.00158 0.00756 0.00102 -0.02087 102 4PX 0.01743 -0.04346 -0.02222 -0.00254 0.06285 103 4PY -0.00829 0.01292 0.00947 0.00203 -0.04127 104 4PZ -0.00230 0.00546 0.00401 0.01162 -0.00796 105 5XX 0.00018 0.00084 -0.00072 -0.00035 0.00472 106 5YY 0.00070 -0.00286 -0.00042 -0.00005 -0.00084 107 5ZZ -0.00122 0.00163 0.00077 0.00030 -0.00368 108 5XY 0.00239 -0.00429 -0.00345 -0.00047 0.00675 109 5XZ -0.00014 0.00016 0.00013 -0.00245 -0.00083 110 5YZ -0.00024 0.00041 0.00024 -0.00176 -0.00074 56 57 58 59 60 56 3PX 0.07178 57 3PY -0.02185 0.08559 58 3PZ -0.00103 -0.00029 0.08294 59 4XX 0.00203 -0.00918 -0.00041 0.00165 60 4YY -0.00008 0.00038 -0.00080 -0.00011 0.00051 61 4ZZ -0.00109 0.00911 0.00122 -0.00103 0.00015 62 4XY -0.00985 0.00146 -0.00103 0.00012 0.00018 63 4XZ -0.00051 -0.00111 -0.00025 0.00011 -0.00008 64 4YZ -0.00113 -0.00096 0.00977 0.00000 -0.00016 65 7 H 1S -0.01268 0.06793 0.09798 -0.00874 -0.00100 66 2S -0.01395 0.04909 0.07752 -0.00686 -0.00083 67 8 H 1S 0.10250 -0.07710 0.00155 0.00767 -0.00063 68 2S 0.07819 -0.06304 0.00055 0.00693 -0.00087 69 9 H 1S -0.00175 0.07661 -0.09083 -0.00828 0.00155 70 2S -0.00361 0.05715 -0.07451 -0.00623 0.00192 71 10 C 1S 0.00049 -0.00054 0.00000 -0.00011 0.00028 72 2S -0.00030 0.00004 -0.00021 0.00036 -0.00049 73 2PX 0.01381 0.00156 0.00076 0.00080 -0.00074 74 2PY 0.00499 0.00037 0.00000 -0.00074 0.00065 75 2PZ 0.00001 -0.00157 0.00820 -0.00004 0.00016 76 3S -0.00606 0.00049 -0.00065 0.00049 -0.00084 77 3PX 0.00865 0.00307 0.00040 0.00063 -0.00058 78 3PY -0.00017 -0.00175 -0.00117 -0.00038 0.00019 79 3PZ -0.00134 -0.00131 0.00375 -0.00004 0.00007 80 4XX -0.00021 -0.00037 -0.00003 0.00010 -0.00005 81 4YY 0.00092 0.00050 0.00028 -0.00010 0.00007 82 4ZZ -0.00087 -0.00012 -0.00025 0.00001 -0.00001 83 4XY -0.00031 -0.00003 -0.00002 0.00006 -0.00002 84 4XZ -0.00039 0.00023 -0.00186 0.00001 -0.00004 85 4YZ 0.00024 0.00004 0.00037 -0.00001 0.00001 86 11 H 1S -0.00444 -0.00166 0.00590 0.00013 0.00002 87 2S 0.00119 -0.00100 0.00688 0.00022 0.00008 88 12 H 1S 0.00528 0.00194 0.00133 -0.00054 0.00036 89 2S 0.00899 0.00429 0.00277 -0.00071 0.00068 90 13 H 1S -0.00605 0.00035 -0.00761 0.00011 -0.00023 91 2S -0.00486 0.00080 -0.00869 0.00018 -0.00022 92 14 S 1S -0.00025 -0.00004 0.00008 -0.00007 -0.00005 93 2S 0.00107 -0.00017 -0.00025 0.00014 0.00021 94 2PX 0.02358 0.01672 0.00314 0.00127 0.00003 95 2PY -0.00496 -0.00056 -0.00074 0.00045 -0.00053 96 2PZ -0.00590 -0.00046 0.00233 0.00012 0.00021 97 3S -0.00551 -0.00271 -0.00051 0.00037 -0.00032 98 3PX -0.06521 -0.04922 -0.01064 -0.00268 0.00067 99 3PY 0.01425 0.00440 0.00189 -0.00021 0.00090 100 3PZ 0.01641 0.00171 -0.00770 -0.00045 -0.00059 101 4S 0.00560 0.01205 0.00194 0.00058 -0.00036 102 4PX -0.03659 -0.02146 -0.00468 -0.00134 0.00037 103 4PY 0.01767 0.01160 0.00264 0.00048 0.00019 104 4PZ 0.01034 0.00073 -0.00154 -0.00039 -0.00040 105 5XX -0.00103 -0.00208 -0.00062 0.00003 -0.00010 106 5YY -0.00076 0.00001 0.00010 -0.00020 0.00017 107 5ZZ 0.00147 0.00139 0.00040 0.00018 -0.00008 108 5XY -0.00305 -0.00365 -0.00072 -0.00016 0.00005 109 5XZ 0.00048 0.00015 -0.00180 0.00005 0.00003 110 5YZ 0.00045 0.00019 -0.00174 0.00002 0.00000 61 62 63 64 65 61 4ZZ 0.00138 62 4XY -0.00027 0.00195 63 4XZ -0.00003 0.00007 0.00072 64 4YZ 0.00016 -0.00003 0.00078 0.00216 65 7 H 1S 0.00939 -0.00225 0.00134 0.01424 0.21317 66 2S 0.00769 -0.00130 0.00383 0.01508 0.16137 67 8 H 1S -0.00707 -0.01470 0.00000 -0.00039 -0.02087 68 2S -0.00590 -0.01103 0.00019 -0.00014 -0.03630 69 9 H 1S 0.00643 -0.00031 -0.00369 -0.01550 -0.03093 70 2S 0.00427 0.00105 -0.00543 -0.01595 -0.06193 71 10 C 1S -0.00008 -0.00019 0.00003 0.00006 -0.00031 72 2S 0.00015 0.00039 -0.00003 -0.00011 0.00072 73 2PX 0.00096 0.00129 -0.00009 -0.00022 0.00386 74 2PY 0.00010 -0.00019 0.00000 0.00013 0.00068 75 2PZ -0.00020 0.00006 -0.00053 -0.00097 -0.00246 76 3S 0.00005 0.00060 -0.00018 -0.00030 0.00157 77 3PX 0.00048 0.00040 0.00000 -0.00006 0.00260 78 3PY 0.00015 -0.00005 0.00013 0.00012 0.00053 79 3PZ -0.00013 0.00003 -0.00016 -0.00056 -0.00243 80 4XX -0.00003 0.00000 0.00001 0.00000 -0.00021 81 4YY 0.00005 0.00005 -0.00002 -0.00002 0.00027 82 4ZZ -0.00005 -0.00007 0.00002 0.00004 -0.00017 83 4XY -0.00006 -0.00010 0.00000 -0.00001 -0.00036 84 4XZ 0.00004 -0.00003 0.00018 0.00030 0.00055 85 4YZ 0.00000 0.00002 -0.00005 -0.00006 0.00001 86 11 H 1S -0.00052 -0.00030 -0.00045 -0.00084 -0.00356 87 2S -0.00044 -0.00052 -0.00034 -0.00072 -0.00269 88 12 H 1S 0.00029 0.00024 -0.00016 -0.00017 0.00147 89 2S 0.00030 0.00016 -0.00030 -0.00024 0.00138 90 13 H 1S -0.00015 -0.00041 0.00064 0.00108 0.00088 91 2S -0.00013 -0.00062 0.00077 0.00126 0.00041 92 14 S 1S -0.00019 0.00004 0.00001 0.00003 -0.00018 93 2S 0.00064 -0.00017 -0.00007 -0.00012 0.00073 94 2PX 0.00040 -0.00033 -0.00017 -0.00032 -0.00013 95 2PY 0.00027 -0.00022 -0.00005 -0.00012 -0.00025 96 2PZ -0.00061 0.00031 -0.00232 -0.00288 -0.01093 97 3S -0.00111 0.00083 0.00035 0.00030 -0.00292 98 3PX -0.00066 0.00155 0.00078 0.00094 -0.00060 99 3PY -0.00008 0.00057 0.00022 0.00019 0.00077 100 3PZ 0.00166 -0.00093 0.00646 0.00767 0.02978 101 4S -0.00027 0.00044 0.00015 0.00017 0.00030 102 4PX -0.00041 0.00152 0.00056 0.00073 0.00089 103 4PY 0.00010 -0.00015 0.00005 0.00002 0.00070 104 4PZ 0.00116 -0.00067 0.00450 0.00535 0.02190 105 5XX 0.00004 -0.00022 -0.00004 -0.00007 -0.00042 106 5YY -0.00001 0.00023 0.00003 0.00005 0.00033 107 5ZZ -0.00003 -0.00001 0.00001 0.00002 -0.00016 108 5XY -0.00006 0.00006 0.00005 0.00004 -0.00022 109 5XZ -0.00005 0.00005 -0.00021 -0.00027 -0.00154 110 5YZ 0.00000 0.00000 0.00000 -0.00001 -0.00054 66 67 68 69 70 66 2S 0.14954 67 8 H 1S -0.03720 0.21258 68 2S -0.03306 0.14856 0.11445 69 9 H 1S -0.06217 -0.02031 -0.03672 0.21455 70 2S -0.08053 -0.03853 -0.03670 0.16483 0.15237 71 10 C 1S 0.00061 0.00043 0.00083 -0.00073 0.00007 72 2S -0.00115 -0.00093 -0.00219 0.00159 -0.00016 73 2PX 0.00123 -0.00449 -0.01282 0.00563 0.00425 74 2PY 0.00228 -0.00056 -0.00220 0.00004 0.00064 75 2PZ -0.01415 -0.00009 -0.00142 0.00220 0.01206 76 3S -0.00308 -0.00342 -0.00426 0.00386 0.00008 77 3PX 0.00164 -0.00126 -0.00355 0.00305 0.00197 78 3PY 0.00047 -0.00071 -0.00336 0.00061 -0.00087 79 3PZ -0.00883 -0.00021 -0.00098 0.00198 0.00692 80 4XX -0.00021 0.00026 0.00012 -0.00025 -0.00029 81 4YY 0.00008 -0.00050 -0.00066 0.00043 0.00085 82 4ZZ 0.00020 0.00032 0.00081 -0.00041 -0.00071 83 4XY -0.00030 0.00053 0.00108 -0.00030 -0.00020 84 4XZ 0.00363 0.00011 0.00054 -0.00067 -0.00327 85 4YZ -0.00054 -0.00009 -0.00025 0.00017 0.00063 86 11 H 1S -0.01300 0.00205 0.00404 -0.00006 0.00812 87 2S -0.01219 0.00374 0.00524 -0.00136 0.00858 88 12 H 1S -0.00009 -0.00236 -0.00436 0.00260 0.00420 89 2S 0.00085 -0.00203 -0.00230 0.00217 0.00664 90 13 H 1S 0.01255 0.00206 0.00617 -0.00417 -0.01408 91 2S 0.01525 0.00339 0.00818 -0.00450 -0.01591 92 14 S 1S -0.00017 -0.00020 0.00030 -0.00030 -0.00034 93 2S 0.00099 0.00079 -0.00109 0.00126 0.00168 94 2PX 0.00310 0.00473 0.01414 0.00189 0.00841 95 2PY -0.00437 0.00123 -0.00103 0.00014 -0.00391 96 2PZ -0.01857 -0.00041 0.00053 0.01029 0.01724 97 3S -0.00387 -0.00247 0.00009 -0.00459 -0.00644 98 3PX -0.00908 -0.01385 -0.03990 -0.00634 -0.02473 99 3PY 0.00978 -0.00371 0.00302 -0.00028 0.00829 100 3PZ 0.05035 0.00118 -0.00138 -0.02778 -0.04647 101 4S 0.00041 -0.00219 0.00546 -0.00082 0.00023 102 4PX -0.00410 -0.01148 -0.02302 -0.00388 -0.01375 103 4PY 0.00673 0.00110 0.00963 0.00052 0.00723 104 4PZ 0.03329 0.00076 -0.00132 -0.02023 -0.03105 105 5XX -0.00069 0.00093 -0.00018 0.00002 -0.00070 106 5YY 0.00062 -0.00161 -0.00155 0.00013 0.00057 107 5ZZ 0.00003 0.00044 0.00132 -0.00035 0.00006 108 5XY -0.00027 -0.00060 -0.00227 -0.00042 -0.00118 109 5XZ -0.00103 -0.00002 0.00001 0.00146 0.00120 110 5YZ 0.00075 0.00006 0.00016 0.00050 -0.00051 71 72 73 74 75 71 10 C 1S 2.04948 72 2S -0.05545 0.30995 73 2PX 0.01743 -0.02831 0.34855 74 2PY -0.00495 0.00481 0.04365 0.40899 75 2PZ -0.00015 0.00083 -0.00199 -0.00234 0.43382 76 3S -0.16231 0.26151 -0.08415 0.01111 0.00053 77 3PX 0.01464 -0.02879 0.12903 0.03933 -0.00543 78 3PY -0.00837 0.01745 0.02573 0.16228 -0.00514 79 3PZ 0.00063 -0.00077 -0.00693 -0.00688 0.20811 80 4XX -0.01649 -0.00356 0.01480 -0.01374 0.00092 81 4YY -0.01814 -0.00089 0.00413 0.02399 0.00484 82 4ZZ -0.01876 0.00036 -0.01933 -0.01002 -0.00552 83 4XY -0.00157 0.00271 -0.01496 0.00724 0.00266 84 4XZ 0.00006 -0.00014 0.00158 0.00257 -0.02054 85 4YZ 0.00009 -0.00022 0.00265 0.00578 -0.01007 86 11 H 1S -0.05631 0.11131 -0.14033 -0.10535 0.20655 87 2S -0.00957 0.02974 -0.09343 -0.07764 0.15616 88 12 H 1S -0.05417 0.10431 0.03605 0.26900 0.03031 89 2S -0.00722 0.02152 0.04679 0.23339 0.02738 90 13 H 1S -0.05584 0.10955 -0.11854 -0.05924 -0.23460 91 2S -0.00893 0.02782 -0.08377 -0.04842 -0.18673 92 14 S 1S 0.00047 -0.00107 0.00080 0.00141 -0.00024 93 2S -0.00210 0.00474 -0.00340 -0.00580 0.00103 94 2PX 0.00250 -0.00560 0.01440 0.00347 -0.00188 95 2PY -0.00568 0.01317 -0.00066 -0.00864 0.00197 96 2PZ 0.00025 -0.00094 -0.00248 -0.00030 0.00686 97 3S 0.00503 -0.01263 0.00741 0.01939 -0.00232 98 3PX -0.00698 0.01655 -0.03940 -0.01113 0.00464 99 3PY 0.01388 -0.03652 -0.00028 0.02585 -0.00533 100 3PZ -0.00058 0.00265 0.00644 0.00074 -0.01778 101 4S -0.00394 0.00747 0.00409 -0.00722 -0.00271 102 4PX -0.00643 0.01581 -0.02149 -0.01386 0.00338 103 4PY 0.00564 -0.01527 0.00403 0.00746 -0.00480 104 4PZ -0.00047 0.00162 0.00423 0.00045 -0.00367 105 5XX -0.00037 0.00105 -0.00010 -0.00067 -0.00002 106 5YY 0.00002 -0.00125 -0.00184 0.00039 -0.00004 107 5ZZ -0.00042 0.00059 0.00116 0.00025 -0.00008 108 5XY 0.00100 -0.00264 -0.00082 0.00484 -0.00045 109 5XZ 0.00001 0.00001 0.00011 0.00017 -0.00361 110 5YZ -0.00001 0.00004 -0.00012 -0.00014 -0.00092 76 77 78 79 80 76 3S 0.24681 77 3PX -0.04408 0.05304 78 3PY 0.01958 0.01601 0.07083 79 3PZ 0.00123 -0.00554 -0.00417 0.10126 80 4XX -0.00581 0.00402 -0.00501 0.00045 0.00174 81 4YY 0.00026 0.00311 0.00928 0.00187 -0.00077 82 4ZZ 0.00477 -0.00742 -0.00427 -0.00220 -0.00039 83 4XY 0.00513 -0.00484 0.00201 0.00133 -0.00090 84 4XZ -0.00030 0.00095 0.00096 -0.01014 -0.00004 85 4YZ -0.00038 0.00139 0.00247 -0.00477 -0.00014 86 11 H 1S 0.11373 -0.06523 -0.04195 0.10189 -0.00234 87 2S 0.03523 -0.04050 -0.03414 0.07581 -0.00099 88 12 H 1S 0.09079 0.02260 0.11121 0.00991 -0.00953 89 2S 0.01266 0.03059 0.08868 0.00831 -0.00768 90 13 H 1S 0.11115 -0.05036 -0.01971 -0.11072 -0.00391 91 2S 0.03539 -0.03276 -0.02103 -0.08753 -0.00212 92 14 S 1S 0.00202 0.00123 0.00064 0.00001 -0.00003 93 2S -0.00576 -0.00561 -0.00062 0.00042 -0.00001 94 2PX -0.01821 0.01267 -0.01139 -0.00399 -0.00113 95 2PY 0.02878 -0.00544 0.01139 0.00454 0.00050 96 2PZ 0.00205 -0.00253 -0.00471 0.00989 0.00018 97 3S 0.00119 0.01157 -0.00352 -0.00277 -0.00041 98 3PX 0.04192 -0.04071 0.03930 0.01174 0.00191 99 3PY -0.08432 0.01293 -0.03756 -0.01411 -0.00221 100 3PZ -0.00681 0.00770 0.01410 -0.02968 -0.00032 101 4S 0.01981 0.00734 -0.00656 -0.00129 0.00015 102 4PX 0.03599 -0.02245 0.02220 0.00796 0.00120 103 4PY -0.04118 0.01141 -0.02603 -0.00906 -0.00086 104 4PZ -0.00429 0.00460 0.00878 -0.01377 -0.00019 105 5XX 0.00187 -0.00091 0.00171 0.00033 0.00022 106 5YY -0.00341 -0.00068 -0.00142 -0.00041 -0.00025 107 5ZZ 0.00130 0.00087 0.00028 0.00008 0.00000 108 5XY -0.00410 -0.00083 0.00163 -0.00044 -0.00014 109 5XZ -0.00025 0.00032 0.00052 -0.00298 -0.00003 110 5YZ -0.00021 0.00018 0.00038 -0.00163 0.00000 81 82 83 84 85 81 4YY 0.00188 82 4ZZ -0.00061 0.00148 83 4XY 0.00022 0.00065 0.00112 84 4XZ -0.00016 0.00021 -0.00015 0.00212 85 4YZ 0.00026 -0.00014 -0.00006 0.00022 0.00042 86 11 H 1S -0.00450 0.00655 0.00605 -0.01288 -0.00656 87 2S -0.00316 0.00403 0.00419 -0.01194 -0.00443 88 12 H 1S 0.01675 -0.00757 0.00471 -0.00022 0.00321 89 2S 0.01535 -0.00768 0.00303 -0.00032 0.00294 90 13 H 1S -0.00712 0.01060 0.00327 0.01276 0.00329 91 2S -0.00604 0.00805 0.00201 0.01287 0.00211 92 14 S 1S 0.00001 -0.00013 0.00016 0.00004 0.00003 93 2S -0.00040 0.00043 -0.00059 -0.00018 -0.00011 94 2PX 0.00218 -0.00117 0.00018 0.00022 0.00024 95 2PY -0.00207 0.00057 -0.00144 -0.00027 -0.00009 96 2PZ -0.00024 0.00023 0.00003 0.00257 0.00024 97 3S 0.00115 -0.00113 0.00131 0.00043 0.00028 98 3PX -0.00581 0.00317 -0.00015 -0.00070 -0.00056 99 3PY 0.00510 -0.00255 0.00426 0.00069 0.00031 100 3PZ 0.00072 -0.00064 -0.00003 -0.00691 -0.00060 101 4S -0.00043 0.00015 -0.00005 0.00016 -0.00003 102 4PX -0.00374 0.00216 -0.00085 -0.00052 -0.00040 103 4PY 0.00239 -0.00129 0.00239 0.00051 0.00012 104 4PZ 0.00060 -0.00057 0.00000 -0.00552 -0.00022 105 5XX -0.00040 0.00010 0.00014 0.00002 -0.00003 106 5YY 0.00041 -0.00006 -0.00007 -0.00005 0.00001 107 5ZZ 0.00005 -0.00001 -0.00011 0.00003 0.00002 108 5XY 0.00027 -0.00016 0.00022 0.00005 0.00006 109 5XZ -0.00001 0.00004 -0.00001 0.00015 -0.00005 110 5YZ -0.00003 0.00004 0.00001 0.00022 -0.00017 86 87 88 89 90 86 11 H 1S 0.21100 87 2S 0.14167 0.11147 88 12 H 1S -0.02250 -0.03276 0.21528 89 2S -0.04686 -0.03510 0.16653 0.14860 90 13 H 1S -0.02427 -0.04565 -0.02596 -0.05123 0.21248 91 2S -0.04751 -0.05344 -0.04224 -0.04548 0.15248 92 14 S 1S -0.00067 -0.00127 0.00052 0.00045 -0.00034 93 2S 0.00302 0.00350 -0.00229 -0.00296 0.00172 94 2PX -0.00565 -0.00021 0.00678 0.02319 -0.00464 95 2PY 0.00374 -0.00393 -0.00558 -0.02476 0.00289 96 2PZ -0.00563 -0.02268 -0.00101 0.00076 0.00629 97 3S -0.00982 -0.00413 0.00869 0.01378 -0.00606 98 3PX 0.01769 -0.00560 -0.01852 -0.06570 0.01469 99 3PY -0.01083 0.01509 0.01601 0.07032 -0.00855 100 3PZ 0.01392 0.06595 0.00270 -0.00256 -0.01550 101 4S 0.00200 0.00056 -0.00203 -0.00369 0.00386 102 4PX 0.01291 -0.00311 -0.01326 -0.04400 0.01005 103 4PY -0.00456 0.01013 0.00633 0.03729 -0.00214 104 4PZ 0.01333 0.04521 0.00256 -0.00063 -0.01540 105 5XX 0.00043 -0.00033 -0.00113 -0.00351 0.00063 106 5YY 0.00029 0.00080 0.00082 0.00338 -0.00008 107 5ZZ -0.00044 -0.00052 0.00048 0.00018 -0.00015 108 5XY -0.00171 -0.00083 0.00215 0.00284 -0.00086 109 5XZ -0.00128 0.00084 -0.00014 -0.00028 0.00151 110 5YZ -0.00019 0.00127 -0.00025 -0.00049 0.00059 91 92 93 94 95 91 2S 0.12799 92 14 S 1S -0.00088 2.15351 93 2S 0.00246 -0.60000 2.35617 94 2PX -0.00146 0.00468 -0.02195 2.06884 95 2PY -0.00166 0.00439 -0.02089 -0.02676 2.07022 96 2PZ 0.02187 -0.00010 0.00052 0.00058 0.00025 97 3S -0.00316 0.02528 -0.38200 0.04659 0.04210 98 3PX 0.00055 -0.01292 0.06043 -0.20559 0.07402 99 3PY 0.00740 -0.01216 0.05781 0.07424 -0.20962 100 3PZ -0.06195 0.00028 -0.00142 -0.00164 -0.00073 101 4S 0.00108 0.06984 -0.29183 0.08753 0.08534 102 4PX -0.00022 -0.00653 0.03056 -0.13844 0.08764 103 4PY 0.00618 -0.00567 0.02832 0.08584 -0.14403 104 4PZ -0.04421 0.00016 -0.00079 -0.00224 -0.00101 105 5XX 0.00022 0.02543 -0.02969 -0.00999 0.00126 106 5YY 0.00002 0.02545 -0.02964 0.00216 -0.00872 107 5ZZ -0.00010 0.02526 -0.02904 0.00695 0.00627 108 5XY -0.00028 0.00036 -0.00166 -0.01198 -0.01243 109 5XZ -0.00032 -0.00003 0.00011 0.00029 0.00008 110 5YZ -0.00056 0.00001 -0.00006 0.00012 0.00019 96 97 98 99 100 96 2PZ 2.07838 97 3S -0.00085 1.11817 98 3PX -0.00164 -0.12173 0.68915 99 3PY -0.00080 -0.10804 -0.19450 0.69830 100 3PZ -0.23480 0.00224 0.00399 0.00216 0.75868 101 4S -0.00318 0.53849 -0.18401 -0.19034 0.00693 102 4PX -0.00257 -0.06438 0.32731 -0.22115 0.00636 103 4PY -0.00181 -0.05781 -0.21309 0.33606 0.00440 104 4PZ -0.19525 0.00117 0.00554 0.00261 0.46124 105 5XX -0.00009 -0.01393 0.03496 -0.00244 -0.00003 106 5YY -0.00020 -0.01418 -0.00497 0.03048 0.00058 107 5ZZ 0.00029 -0.01699 -0.01853 -0.01621 -0.00080 108 5XY 0.00002 0.00679 0.03706 0.03767 -0.00014 109 5XZ -0.01066 -0.00032 -0.00102 -0.00016 0.02938 110 5YZ -0.01046 0.00002 -0.00047 -0.00059 0.02869 101 102 103 104 105 101 4S 0.34087 102 4PX -0.05246 0.18526 103 4PY -0.06029 -0.15521 0.18812 104 4PZ 0.00294 0.00500 0.00250 0.28389 105 5XX -0.01332 0.01446 -0.00724 0.00007 0.00308 106 5YY -0.01169 -0.00769 0.01352 0.00051 0.00046 107 5ZZ 0.00432 -0.00360 -0.00261 -0.00064 -0.00044 108 5XY -0.01852 0.00671 0.00793 0.00027 0.00242 109 5XZ 0.00042 -0.00025 0.00031 0.01687 -0.00002 110 5YZ 0.00059 0.00008 0.00006 0.01657 0.00000 106 107 108 109 110 106 5YY 0.00261 107 5ZZ 0.00002 0.00248 108 5XY 0.00185 -0.00317 0.00635 109 5XZ -0.00001 0.00001 -0.00012 0.00172 110 5YZ -0.00005 0.00001 -0.00011 0.00156 0.00151 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05041 2 2S -0.01582 0.36266 3 2PX 0.00000 0.00000 0.41497 4 2PY 0.00000 0.00000 0.00000 0.40846 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.30693 6 3S -0.02375 0.19310 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.04502 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.04237 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.09474 10 4XX -0.00132 -0.00153 0.00000 0.00000 0.00000 11 4YY -0.00130 -0.00174 0.00000 0.00000 0.00000 12 4ZZ -0.00079 -0.01390 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 N 1S 0.00000 -0.00037 -0.00005 -0.00210 0.00000 17 2S -0.00020 0.00726 0.00088 0.03319 0.00006 18 2PX -0.00003 0.00074 0.00098 0.00287 0.00002 19 2PY -0.00134 0.03229 0.00342 0.08377 0.00000 20 2PZ 0.00000 0.00004 0.00001 0.00011 0.01473 21 3S -0.00084 0.00942 -0.00102 0.04842 0.00007 22 3PX -0.00010 0.00064 0.00617 0.00294 0.00002 23 3PY -0.00442 0.03944 0.00071 0.03726 -0.00005 24 3PZ -0.00001 0.00010 0.00001 0.00016 0.02909 25 4XX 0.00001 -0.00060 0.00004 -0.00078 0.00000 26 4YY -0.00033 0.00361 0.00041 0.00050 0.00002 27 4ZZ 0.00000 -0.00039 0.00000 -0.00075 0.00000 28 4XY -0.00002 0.00020 0.00170 0.00090 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00012 30 4YZ 0.00000 0.00002 0.00000 0.00004 0.00187 31 3 H 1S 0.00000 -0.00036 -0.00003 -0.00139 0.00001 32 2S 0.00007 -0.00159 -0.00122 -0.00978 -0.00001 33 4 N 1S 0.00000 -0.00035 -0.00195 -0.00013 -0.00001 34 2S -0.00018 0.00683 0.03062 0.00212 0.00010 35 2PX -0.00120 0.02957 0.07176 0.00799 0.00016 36 2PY -0.00012 0.00299 0.00989 -0.00067 0.00003 37 2PZ 0.00000 0.00009 0.00030 0.00002 0.01357 38 3S -0.00095 0.00933 0.04988 0.00098 0.00012 39 3PX -0.00406 0.03721 0.02954 0.00683 0.00005 40 3PY -0.00058 0.00461 0.01093 0.00141 0.00003 41 3PZ -0.00002 0.00020 0.00033 0.00001 0.02697 42 4XX -0.00030 0.00356 -0.00004 0.00120 0.00003 43 4YY 0.00001 -0.00066 -0.00074 0.00006 0.00000 44 4ZZ 0.00000 -0.00038 -0.00082 -0.00004 0.00001 45 4XY -0.00004 0.00035 0.00132 0.00100 0.00000 46 4XZ 0.00000 0.00002 0.00005 0.00001 0.00182 47 4YZ 0.00000 0.00000 0.00001 0.00000 0.00008 48 5 H 1S 0.00000 -0.00048 -0.00077 -0.00055 0.00000 49 2S 0.00021 -0.00370 -0.00260 -0.00433 0.00000 50 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 -0.00004 -0.00023 -0.00001 0.00000 52 2PX 0.00000 -0.00025 -0.00105 0.00001 0.00000 53 2PY 0.00000 -0.00001 -0.00008 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 55 3S 0.00001 -0.00013 -0.00355 -0.00042 0.00000 56 3PX 0.00018 -0.00274 -0.00699 -0.00017 0.00001 57 3PY -0.00002 0.00027 -0.00062 0.00035 0.00000 58 3PZ 0.00000 0.00000 -0.00001 0.00000 -0.00085 59 4XX 0.00000 0.00002 0.00011 0.00000 0.00000 60 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 61 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4XY 0.00000 -0.00001 -0.00002 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 H 1S 0.00000 0.00000 -0.00001 0.00000 -0.00001 66 2S 0.00000 -0.00014 -0.00030 0.00003 -0.00022 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00010 0.00043 0.00000 0.00000 69 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 -0.00001 -0.00002 0.00008 -0.00017 71 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 -0.00006 -0.00011 -0.00014 0.00000 73 2PX 0.00000 -0.00012 -0.00008 -0.00035 0.00000 74 2PY 0.00000 -0.00022 -0.00019 -0.00041 0.00000 75 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 76 3S 0.00004 -0.00083 -0.00156 -0.00071 0.00000 77 3PX 0.00003 -0.00059 -0.00078 -0.00122 0.00000 78 3PY 0.00015 -0.00246 -0.00022 -0.00160 0.00000 79 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00114 80 4XX 0.00000 -0.00001 -0.00001 -0.00004 0.00000 81 4YY 0.00000 0.00002 0.00003 0.00006 0.00000 82 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4XY 0.00000 0.00000 0.00001 0.00005 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 11 H 1S 0.00000 0.00000 -0.00001 0.00000 -0.00001 87 2S 0.00000 -0.00011 -0.00019 -0.00017 -0.00017 88 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00016 0.00011 0.00037 0.00000 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 91 2S 0.00000 -0.00008 -0.00014 -0.00013 -0.00026 92 14 S 1S 0.00000 0.00000 0.00001 0.00001 0.00000 93 2S 0.00000 -0.00009 -0.00045 -0.00039 0.00000 94 2PX 0.00000 -0.00041 -0.00072 -0.00104 0.00000 95 2PY 0.00000 -0.00036 -0.00105 -0.00050 0.00000 96 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00023 97 3S -0.00015 0.00140 0.00870 0.00699 0.00001 98 3PX -0.00157 0.02540 0.02030 0.03827 0.00004 99 3PY -0.00139 0.02209 0.03870 0.01287 0.00004 100 3PZ 0.00000 0.00002 0.00004 0.00003 0.01687 101 4S 0.00222 -0.02602 -0.00967 -0.00819 -0.00001 102 4PX -0.00020 0.00490 0.00043 0.00861 0.00001 103 4PY -0.00024 0.00444 0.00817 -0.00040 0.00002 104 4PZ 0.00000 0.00000 0.00001 0.00001 0.01844 105 5XX -0.00006 0.00165 0.00026 0.00343 0.00001 106 5YY -0.00004 0.00108 0.00280 -0.00022 0.00000 107 5ZZ 0.00000 -0.00048 -0.00073 -0.00065 0.00000 108 5XY -0.00019 0.00434 0.00479 0.00364 0.00001 109 5XZ 0.00000 0.00000 0.00001 0.00000 0.00135 110 5YZ 0.00000 0.00000 0.00001 0.00000 0.00114 6 7 8 9 10 6 3S 0.26537 7 3PX 0.00000 0.03969 8 3PY 0.00000 0.00000 0.04709 9 3PZ 0.00000 0.00000 0.00000 0.09727 10 4XX -0.00034 0.00000 0.00000 0.00000 0.00343 11 4YY -0.00300 0.00000 0.00000 0.00000 -0.00097 12 4ZZ -0.00521 0.00000 0.00000 0.00000 0.00006 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 N 1S 0.00076 0.00010 0.00093 0.00000 0.00001 17 2S -0.01088 -0.00094 -0.00873 0.00003 -0.00066 18 2PX 0.00073 0.00130 -0.00006 0.00001 0.00010 19 2PY 0.01011 0.00006 0.00534 -0.00004 -0.00167 20 2PZ -0.00006 0.00000 -0.00006 0.01234 0.00000 21 3S -0.05485 -0.00601 -0.03634 0.00000 -0.00512 22 3PX -0.00018 0.00423 0.00024 0.00000 -0.00012 23 3PY 0.00179 -0.00155 0.00056 -0.00006 -0.00489 24 3PZ -0.00018 -0.00001 -0.00011 0.02066 0.00000 25 4XX -0.00143 -0.00004 -0.00030 0.00000 0.00003 26 4YY 0.00362 0.00030 0.00046 0.00001 0.00001 27 4ZZ 0.00003 0.00004 0.00049 0.00000 0.00001 28 4XY -0.00008 0.00041 0.00003 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00005 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00096 0.00000 31 3 H 1S -0.00097 -0.00006 -0.00459 -0.00002 0.00000 32 2S 0.00746 -0.00235 -0.00249 -0.00012 0.00034 33 4 N 1S 0.00088 0.00091 0.00006 0.00000 -0.00028 34 2S -0.01248 -0.00922 -0.00070 0.00004 0.00474 35 2PX 0.00741 0.00456 0.00190 -0.00001 0.00385 36 2PY 0.00171 0.00062 0.00029 0.00000 0.00147 37 2PZ -0.00005 -0.00003 0.00003 0.01120 0.00005 38 3S -0.03530 -0.02715 -0.00951 -0.00005 0.01061 39 3PX 0.01095 0.00124 0.00180 -0.00004 0.00291 40 3PY 0.00052 0.00178 0.00122 0.00000 0.00110 41 3PZ -0.00015 -0.00006 0.00004 0.01826 0.00006 42 4XX 0.00361 0.00010 0.00068 0.00001 -0.00008 43 4YY -0.00200 -0.00011 -0.00006 0.00001 -0.00010 44 4ZZ 0.00016 0.00035 0.00000 -0.00001 -0.00010 45 4XY -0.00009 0.00003 0.00032 0.00000 0.00000 46 4XZ 0.00000 0.00000 0.00000 0.00094 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00003 0.00000 48 5 H 1S -0.00486 -0.00144 -0.00050 0.00000 -0.00006 49 2S -0.01185 0.00388 0.00177 0.00001 -0.00098 50 6 C 1S 0.00000 0.00004 0.00003 0.00000 0.00000 51 2S 0.00006 -0.00054 -0.00033 -0.00001 0.00000 52 2PX -0.00208 -0.00428 0.00024 0.00000 0.00006 53 2PY 0.00039 -0.00014 -0.00009 0.00000 0.00000 54 2PZ -0.00001 0.00000 0.00000 -0.00073 0.00000 55 3S 0.00351 0.00155 -0.00195 -0.00004 -0.00032 56 3PX -0.00358 -0.00364 -0.00061 -0.00002 -0.00017 57 3PY 0.00181 0.00004 0.00064 0.00000 -0.00005 58 3PZ 0.00001 0.00000 -0.00001 -0.00273 0.00000 59 4XX 0.00007 0.00007 0.00002 0.00000 0.00001 60 4YY -0.00003 -0.00008 0.00000 0.00000 0.00000 61 4ZZ -0.00002 0.00003 -0.00001 0.00000 0.00000 62 4XY -0.00005 -0.00008 -0.00003 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00006 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 65 7 H 1S -0.00012 -0.00003 -0.00006 -0.00026 0.00000 66 2S -0.00046 -0.00035 0.00022 -0.00059 -0.00002 67 8 H 1S 0.00009 0.00019 0.00000 0.00000 0.00000 68 2S 0.00070 0.00125 0.00000 0.00000 0.00000 69 9 H 1S -0.00017 0.00000 -0.00013 -0.00015 0.00000 70 2S -0.00131 -0.00034 -0.00015 -0.00047 0.00000 71 10 C 1S 0.00005 0.00015 0.00007 0.00000 0.00000 72 2S -0.00121 -0.00148 -0.00071 0.00000 0.00001 73 2PX -0.00074 0.00028 0.00000 0.00000 0.00002 74 2PY -0.00391 -0.00081 -0.00241 0.00000 0.00002 75 2PZ 0.00000 0.00000 0.00000 -0.00097 0.00000 76 3S -0.00441 -0.00488 -0.00233 0.00000 0.00000 77 3PX -0.00054 0.00034 0.00218 0.00000 0.00027 78 3PY -0.00682 0.00159 -0.00019 -0.00001 0.00044 79 3PZ 0.00001 0.00000 0.00001 -0.00380 0.00000 80 4XX -0.00022 -0.00004 -0.00031 0.00000 0.00000 81 4YY 0.00033 0.00019 0.00037 0.00000 0.00000 82 4ZZ -0.00003 -0.00007 -0.00007 0.00000 0.00000 83 4XY -0.00007 0.00000 -0.00002 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00008 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 86 11 H 1S -0.00037 -0.00029 -0.00030 -0.00025 0.00000 87 2S -0.00142 -0.00003 -0.00050 -0.00020 0.00003 88 12 H 1S 0.00014 0.00002 0.00026 0.00000 0.00000 89 2S 0.00195 0.00074 0.00288 -0.00002 0.00000 90 13 H 1S -0.00012 -0.00037 -0.00013 -0.00028 0.00000 91 2S -0.00018 -0.00064 -0.00015 -0.00062 0.00000 92 14 S 1S -0.00009 0.00007 0.00006 0.00000 0.00000 93 2S 0.00297 -0.00125 -0.00103 0.00000 -0.00003 94 2PX -0.00158 -0.00001 -0.00309 0.00000 0.00006 95 2PY -0.00190 -0.00292 0.00022 0.00000 -0.00011 96 2PZ 0.00000 0.00000 0.00000 -0.00151 0.00000 97 3S -0.02318 -0.00045 -0.00297 0.00000 0.00062 98 3PX 0.03996 -0.00120 0.04357 0.00001 -0.00327 99 3PY 0.05503 0.04179 -0.00166 0.00006 0.00483 100 3PZ 0.00007 0.00006 0.00000 0.04391 0.00000 101 4S -0.08090 -0.01435 -0.00960 -0.00001 0.00048 102 4PX 0.00582 0.00440 0.02530 -0.00001 -0.00374 103 4PY 0.02970 0.02175 0.00934 0.00004 0.00459 104 4PZ 0.00006 0.00003 0.00000 0.04875 0.00000 105 5XX 0.00319 0.00000 0.00314 0.00001 -0.00004 106 5YY 0.00309 0.00264 -0.00066 0.00000 0.00004 107 5ZZ -0.00277 -0.00122 -0.00093 0.00000 0.00000 108 5XY 0.00381 0.00053 0.00022 0.00000 -0.00001 109 5XZ 0.00000 0.00000 0.00000 0.00146 0.00000 110 5YZ 0.00000 0.00000 0.00000 0.00125 0.00000 11 12 13 14 15 11 4YY 0.00343 12 4ZZ 0.00005 0.00133 13 4XY 0.00000 0.00000 0.00211 14 4XZ 0.00000 0.00000 0.00000 0.00229 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00236 16 2 N 1S -0.00032 0.00000 -0.00002 0.00000 0.00000 17 2S 0.00525 -0.00029 0.00030 0.00000 0.00002 18 2PX 0.00072 -0.00002 0.00199 0.00000 0.00000 19 2PY 0.00514 -0.00088 0.00071 0.00000 0.00000 20 2PZ 0.00001 0.00000 0.00001 0.00014 0.00494 21 3S 0.01071 -0.00130 0.00023 0.00000 0.00002 22 3PX 0.00045 -0.00006 0.00142 0.00000 0.00000 23 3PY 0.00435 -0.00227 0.00015 0.00000 -0.00001 24 3PZ 0.00001 -0.00001 0.00000 0.00013 0.00568 25 4XX -0.00004 0.00001 0.00000 0.00000 0.00000 26 4YY -0.00008 -0.00008 -0.00004 0.00000 0.00000 27 4ZZ -0.00011 0.00003 0.00000 0.00000 0.00000 28 4XY -0.00004 -0.00001 -0.00025 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00001 0.00003 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.00009 0.00001 0.00010 0.00000 0.00000 32 2S -0.00043 0.00017 0.00020 0.00000 0.00002 33 4 N 1S 0.00002 0.00000 -0.00007 0.00000 0.00000 34 2S -0.00075 -0.00027 0.00095 0.00003 0.00000 35 2PX -0.00175 -0.00078 0.00169 0.00003 0.00000 36 2PY 0.00019 -0.00007 0.00104 0.00001 0.00000 37 2PZ 0.00000 0.00001 0.00001 0.00455 0.00041 38 3S -0.00517 -0.00127 0.00088 0.00003 0.00000 39 3PX -0.00381 -0.00184 0.00025 0.00000 0.00000 40 3PY -0.00045 -0.00027 0.00081 0.00000 0.00001 41 3PZ -0.00001 -0.00002 0.00001 0.00529 0.00043 42 4XX -0.00002 -0.00006 -0.00015 0.00000 0.00000 43 4YY 0.00005 0.00001 -0.00002 0.00000 0.00000 44 4ZZ 0.00001 0.00002 -0.00002 0.00000 0.00000 45 4XY 0.00000 -0.00002 -0.00011 0.00000 0.00000 46 4XZ 0.00000 0.00000 0.00000 0.00002 0.00001 47 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 48 5 H 1S 0.00013 0.00000 0.00023 0.00000 0.00000 49 2S 0.00112 0.00007 0.00024 0.00000 0.00000 50 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 0.00001 0.00000 0.00000 52 2PX 0.00000 0.00000 0.00003 0.00000 0.00000 53 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00009 0.00005 0.00007 0.00000 0.00000 56 3PX 0.00024 0.00012 0.00015 0.00000 0.00000 57 3PY 0.00000 0.00000 -0.00008 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00004 -0.00001 59 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00001 0.00001 -0.00002 -0.00008 0.00002 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00001 -0.00001 -0.00003 -0.00005 0.00001 71 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S -0.00001 0.00000 0.00002 0.00000 0.00000 73 2PX -0.00003 0.00000 0.00007 0.00000 0.00000 74 2PY 0.00000 0.00000 0.00006 0.00000 0.00000 75 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 3S -0.00004 0.00002 0.00004 0.00000 0.00000 77 3PX -0.00042 0.00001 0.00013 0.00000 0.00000 78 3PY -0.00023 0.00005 0.00010 0.00000 0.00000 79 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 80 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S -0.00001 0.00000 -0.00002 0.00001 -0.00004 88 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S -0.00002 0.00000 0.00000 0.00000 0.00000 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00001 -0.00003 0.00000 -0.00005 92 14 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S -0.00002 0.00000 -0.00012 0.00000 0.00000 94 2PX -0.00008 0.00000 -0.00010 0.00000 0.00000 95 2PY 0.00005 0.00000 -0.00005 0.00000 0.00000 96 2PZ 0.00000 0.00000 0.00000 -0.00003 -0.00003 97 3S 0.00028 -0.00020 0.00184 0.00000 0.00000 98 3PX 0.00397 -0.00020 0.00191 0.00000 0.00000 99 3PY -0.00266 -0.00022 0.00070 0.00000 0.00000 100 3PZ 0.00001 0.00000 0.00001 0.00196 0.00161 101 4S 0.00060 0.00026 0.00008 0.00000 0.00000 102 4PX 0.00429 0.00023 0.00004 0.00000 0.00000 103 4PY -0.00325 0.00010 0.00000 0.00000 0.00000 104 4PZ 0.00001 0.00000 0.00000 0.00114 0.00096 105 5XX 0.00001 -0.00002 0.00009 0.00000 0.00000 106 5YY -0.00002 -0.00001 0.00002 0.00000 0.00000 107 5ZZ 0.00000 0.00001 -0.00004 0.00000 0.00000 108 5XY -0.00005 -0.00006 0.00033 0.00000 0.00000 109 5XZ 0.00000 0.00000 0.00000 0.00003 0.00007 110 5YZ 0.00000 0.00000 0.00000 0.00007 0.00002 16 17 18 19 20 16 2 N 1S 2.05722 17 2S -0.02506 0.38487 18 2PX 0.00000 0.00000 0.48729 19 2PY 0.00000 0.00000 0.00000 0.47692 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.67727 21 3S -0.03438 0.34015 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.12807 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.12285 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.27845 25 4XX -0.00095 0.00229 0.00000 0.00000 0.00000 26 4YY -0.00090 0.00097 0.00000 0.00000 0.00000 27 4ZZ -0.00045 -0.01054 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S -0.00187 0.02880 0.05617 0.03653 0.00226 32 2S 0.00038 -0.00634 0.01802 0.01258 0.00107 33 4 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 2S 0.00000 -0.00002 -0.00004 -0.00005 0.00000 35 2PX 0.00000 -0.00004 -0.00004 -0.00012 0.00000 36 2PY 0.00000 -0.00005 -0.00007 -0.00009 0.00000 37 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 38 3S 0.00007 -0.00129 -0.00196 -0.00164 -0.00001 39 3PX 0.00007 -0.00128 -0.00104 -0.00215 -0.00001 40 3PY 0.00004 -0.00079 -0.00142 -0.00042 0.00004 41 3PZ 0.00000 -0.00002 -0.00003 0.00002 -0.00241 42 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 43 4YY 0.00000 0.00001 0.00001 0.00003 0.00000 44 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4XY 0.00000 0.00001 0.00002 0.00006 0.00000 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 47 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 0.00012 0.00007 0.00032 0.00000 50 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 52 2PX 0.00000 -0.00001 -0.00002 0.00000 0.00000 53 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00001 -0.00013 -0.00033 -0.00004 0.00000 56 3PX -0.00001 0.00015 0.00072 -0.00015 0.00001 57 3PY 0.00000 0.00000 -0.00004 -0.00002 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00030 59 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00003 -0.00004 0.00001 0.00042 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00001 0.00003 0.00000 0.00000 69 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 -0.00002 -0.00015 0.00001 0.00028 71 10 C 1S 0.00000 -0.00007 -0.00053 -0.00008 0.00000 72 2S -0.00016 0.00364 0.01685 0.00264 0.00001 73 2PX -0.00104 0.02083 0.04890 0.01183 0.00001 74 2PY -0.00024 0.00448 0.01291 -0.00040 0.00000 75 2PZ 0.00000 0.00000 0.00000 0.00000 0.00080 76 3S 0.00033 -0.00601 0.01015 0.00024 0.00000 77 3PX -0.00065 0.00803 0.01062 0.00401 0.00000 78 3PY -0.00019 0.00206 0.00381 -0.00278 -0.00001 79 3PZ 0.00000 0.00000 -0.00001 0.00000 -0.00008 80 4XX -0.00012 0.00286 0.00228 0.00204 0.00000 81 4YY 0.00001 -0.00023 -0.00022 0.00000 0.00000 82 4ZZ 0.00000 -0.00024 -0.00061 -0.00010 0.00000 83 4XY -0.00006 0.00128 0.00281 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00243 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00031 86 11 H 1S 0.00000 -0.00008 -0.00021 0.00000 -0.00013 87 2S 0.00010 -0.00181 -0.00314 0.00002 -0.00254 88 12 H 1S 0.00000 -0.00010 -0.00009 -0.00022 0.00000 89 2S 0.00014 -0.00205 -0.00155 -0.00279 -0.00004 90 13 H 1S 0.00000 -0.00005 -0.00021 0.00000 -0.00016 91 2S 0.00005 -0.00107 -0.00346 0.00002 -0.00357 92 14 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 3S 0.00000 -0.00004 -0.00004 -0.00014 0.00000 98 3PX 0.00000 0.00000 -0.00001 -0.00007 0.00000 99 3PY 0.00001 -0.00042 -0.00008 -0.00093 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00016 101 4S -0.00001 0.00027 -0.00011 -0.00009 0.00000 102 4PX -0.00006 0.00060 0.00000 0.00043 0.00000 103 4PY 0.00029 -0.00382 -0.00055 -0.00473 0.00000 104 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00262 105 5XX 0.00000 0.00000 0.00000 -0.00001 0.00000 106 5YY 0.00000 0.00000 0.00000 0.00002 0.00000 107 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 5XY 0.00000 0.00000 0.00000 -0.00001 0.00000 109 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.58675 22 3PX 0.00000 0.12783 23 3PY 0.00000 0.00000 0.12871 24 3PZ 0.00000 0.00000 0.00000 0.43331 25 4XX 0.00264 0.00000 0.00000 0.00000 0.00099 26 4YY -0.00151 0.00000 0.00000 0.00000 -0.00008 27 4ZZ -0.01233 0.00000 0.00000 0.00000 -0.00003 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S 0.04512 0.04630 0.02996 0.00231 0.00289 32 2S -0.03208 0.02273 0.01840 0.00205 0.00175 33 4 N 1S 0.00005 0.00001 0.00004 0.00000 0.00000 34 2S -0.00099 -0.00031 -0.00094 -0.00002 0.00000 35 2PX -0.00082 -0.00013 -0.00097 0.00000 0.00001 36 2PY -0.00188 -0.00041 -0.00147 -0.00001 0.00001 37 2PZ -0.00001 -0.00002 0.00002 -0.00251 0.00000 38 3S -0.01446 -0.00394 -0.00828 -0.00004 0.00012 39 3PX -0.00418 -0.00104 -0.00372 -0.00002 0.00007 40 3PY -0.00394 -0.00149 -0.00123 0.00014 0.00010 41 3PZ -0.00009 -0.00007 0.00009 -0.01385 0.00000 42 4XX 0.00007 0.00002 -0.00005 0.00000 0.00000 43 4YY 0.00028 0.00012 0.00037 0.00000 0.00000 44 4ZZ 0.00002 -0.00003 -0.00002 0.00000 0.00000 45 4XY 0.00013 0.00011 0.00023 0.00000 0.00000 46 4XZ 0.00000 0.00000 0.00000 0.00007 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00015 0.00000 48 5 H 1S 0.00009 0.00003 0.00019 0.00000 0.00000 49 2S 0.00194 0.00037 0.00268 0.00001 -0.00001 50 6 C 1S 0.00000 0.00002 0.00000 0.00000 0.00000 51 2S -0.00013 -0.00051 0.00009 0.00000 0.00000 52 2PX -0.00052 -0.00060 0.00001 0.00000 0.00000 53 2PY -0.00007 -0.00030 -0.00005 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 55 3S 0.00067 -0.00220 0.00040 0.00000 -0.00001 56 3PX 0.00115 0.00152 0.00008 0.00003 0.00008 57 3PY -0.00030 -0.00018 -0.00050 0.00000 0.00002 58 3PZ 0.00000 0.00000 0.00000 -0.00172 0.00000 59 4XX -0.00003 0.00005 -0.00006 0.00000 0.00000 60 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 61 4ZZ 0.00000 -0.00003 0.00001 0.00000 0.00000 62 4XY 0.00002 0.00004 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 -0.00003 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 65 7 H 1S -0.00003 -0.00017 0.00003 0.00012 0.00000 66 2S 0.00014 -0.00006 0.00005 0.00308 0.00001 67 8 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 68 2S 0.00009 0.00038 -0.00012 0.00000 0.00000 69 9 H 1S -0.00005 -0.00024 0.00002 0.00009 0.00000 70 2S -0.00043 -0.00119 0.00013 0.00217 0.00000 71 10 C 1S -0.00034 -0.00277 -0.00015 0.00000 -0.00013 72 2S 0.00644 0.02620 0.00218 0.00003 0.00186 73 2PX 0.02917 0.02753 0.01148 0.00003 -0.00101 74 2PY 0.01139 0.01015 -0.00171 0.00001 0.00140 75 2PZ -0.00001 0.00000 -0.00001 -0.00513 0.00000 76 3S -0.01031 0.01400 -0.00310 0.00002 0.00194 77 3PX 0.00466 0.00425 0.00574 0.00001 -0.00086 78 3PY 0.00309 0.00357 -0.00599 -0.00002 0.00076 79 3PZ 0.00003 -0.00002 -0.00001 -0.00789 0.00000 80 4XX 0.00539 0.00186 0.00162 0.00000 0.00012 81 4YY -0.00173 -0.00029 -0.00037 0.00001 -0.00014 82 4ZZ -0.00103 -0.00217 -0.00045 0.00000 0.00003 83 4XY 0.00109 0.00066 0.00015 0.00000 -0.00007 84 4XZ 0.00000 0.00000 0.00000 0.00369 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00036 0.00000 86 11 H 1S -0.00108 -0.00248 -0.00017 -0.00316 0.00011 87 2S -0.00611 -0.00684 -0.00016 -0.01173 0.00046 88 12 H 1S -0.00398 -0.00064 -0.00142 -0.00007 -0.00003 89 2S -0.01781 -0.00292 -0.00246 -0.00017 -0.00046 90 13 H 1S -0.00060 -0.00284 -0.00015 -0.00426 0.00007 91 2S -0.00145 -0.00997 0.00018 -0.01677 0.00033 92 14 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S -0.00002 0.00007 -0.00002 0.00000 0.00000 94 2PX -0.00005 0.00000 -0.00006 0.00000 0.00000 95 2PY 0.00022 0.00002 0.00032 0.00000 0.00000 96 2PZ 0.00000 0.00000 0.00000 0.00006 0.00000 97 3S -0.00044 -0.00102 -0.00082 0.00000 0.00000 98 3PX 0.00295 -0.00001 0.00195 0.00000 -0.00001 99 3PY -0.01644 0.00052 -0.01499 0.00000 0.00001 100 3PZ 0.00000 0.00000 0.00000 -0.00442 0.00000 101 4S 0.00498 -0.00175 0.00261 0.00000 0.00010 102 4PX 0.01249 -0.00031 0.00622 0.00000 -0.00005 103 4PY -0.04239 -0.00050 -0.02023 0.00000 0.00024 104 4PZ 0.00000 0.00000 0.00000 -0.01571 0.00000 105 5XX 0.00002 0.00001 -0.00012 0.00000 0.00000 106 5YY -0.00026 0.00007 0.00009 0.00000 0.00000 107 5ZZ 0.00006 -0.00002 0.00009 0.00000 0.00000 108 5XY -0.00022 0.00001 -0.00022 0.00000 0.00000 109 5XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 110 5YZ 0.00000 0.00000 0.00000 0.00006 0.00000 26 27 28 29 30 26 4YY 0.00094 27 4ZZ -0.00001 0.00090 28 4XY 0.00000 0.00000 0.00151 29 4XZ 0.00000 0.00000 0.00000 0.00052 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00049 31 3 H 1S 0.00009 -0.00082 0.00423 0.00037 0.00021 32 2S 0.00018 0.00009 0.00054 0.00004 0.00002 33 4 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 2S 0.00000 0.00000 0.00002 0.00000 0.00000 35 2PX 0.00001 0.00000 0.00006 0.00000 0.00000 36 2PY 0.00001 0.00000 0.00003 0.00000 0.00000 37 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 38 3S 0.00010 0.00004 0.00019 0.00000 0.00000 39 3PX 0.00009 0.00001 0.00021 0.00000 0.00000 40 3PY 0.00003 -0.00001 0.00024 0.00000 0.00000 41 3PZ 0.00000 0.00000 0.00000 0.00003 0.00009 42 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 43 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S -0.00001 0.00000 0.00000 0.00000 0.00000 50 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S -0.00001 0.00000 -0.00001 0.00000 0.00000 56 3PX -0.00005 -0.00001 -0.00006 0.00000 0.00000 57 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 59 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 -0.00001 0.00000 0.00001 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00001 0.00000 0.00000 0.00000 71 10 C 1S 0.00000 0.00000 -0.00007 0.00000 0.00000 72 2S -0.00017 -0.00018 0.00093 0.00000 0.00000 73 2PX 0.00043 -0.00028 0.00117 0.00001 0.00000 74 2PY -0.00009 -0.00007 0.00012 0.00000 0.00000 75 2PZ 0.00000 0.00000 0.00000 0.00140 0.00029 76 3S -0.00060 -0.00012 0.00046 0.00000 0.00000 77 3PX 0.00072 0.00004 0.00015 0.00000 0.00000 78 3PY -0.00048 -0.00002 0.00037 0.00000 0.00000 79 3PZ 0.00000 0.00000 0.00000 0.00077 0.00019 80 4XX -0.00007 -0.00005 -0.00011 0.00000 0.00000 81 4YY 0.00003 0.00000 0.00000 0.00000 0.00000 82 4ZZ -0.00001 0.00001 -0.00002 0.00000 0.00000 83 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 -0.00017 -0.00005 85 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 86 11 H 1S -0.00001 0.00000 -0.00001 0.00007 0.00000 87 2S -0.00019 0.00007 -0.00003 0.00023 0.00001 88 12 H 1S 0.00012 0.00000 0.00013 0.00000 0.00000 89 2S 0.00099 0.00006 0.00027 0.00000 0.00001 90 13 H 1S -0.00001 0.00000 0.00000 0.00007 0.00001 91 2S -0.00014 -0.00006 -0.00003 0.00024 0.00002 92 14 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 3S 0.00001 0.00000 0.00001 0.00000 0.00000 98 3PX -0.00001 0.00000 0.00001 0.00000 0.00000 99 3PY 0.00025 0.00001 0.00016 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 101 4S -0.00024 0.00000 -0.00006 0.00000 0.00000 102 4PX -0.00025 -0.00004 0.00000 0.00000 0.00000 103 4PY 0.00069 0.00016 0.00021 0.00000 0.00000 104 4PZ 0.00000 0.00000 0.00000 0.00003 0.00013 105 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 106 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 107 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 5XY 0.00001 0.00000 0.00000 0.00000 0.00000 109 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 H 1S 0.20785 32 2S 0.06659 0.07436 33 4 N 1S 0.00000 0.00000 2.05734 34 2S -0.00001 -0.00009 -0.02502 0.38351 35 2PX 0.00000 -0.00015 0.00000 0.00000 0.46435 36 2PY -0.00002 -0.00068 0.00000 0.00000 0.00000 37 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 3S -0.00056 0.00039 -0.03490 0.34503 0.00000 39 3PX -0.00025 -0.00048 0.00000 0.00000 0.11152 40 3PY -0.00108 -0.00421 0.00000 0.00000 0.00000 41 3PZ -0.00001 -0.00001 0.00000 0.00000 0.00000 42 4XX 0.00000 -0.00001 -0.00081 -0.00153 0.00000 43 4YY 0.00000 0.00002 -0.00104 0.00500 0.00000 44 4ZZ 0.00000 0.00000 -0.00044 -0.01086 0.00000 45 4XY 0.00000 -0.00004 0.00000 0.00000 0.00000 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5 H 1S 0.00000 0.00001 -0.00196 0.03081 0.00196 49 2S -0.00001 -0.00024 -0.00006 -0.00071 0.00071 50 6 C 1S 0.00000 -0.00002 0.00000 -0.00007 -0.00040 51 2S -0.00001 0.00034 -0.00015 0.00360 0.01236 52 2PX 0.00000 0.00070 -0.00083 0.01594 0.02509 53 2PY -0.00003 0.00081 -0.00042 0.00828 0.02083 54 2PZ 0.00000 0.00004 -0.00001 0.00015 0.00035 55 3S -0.00016 0.00098 0.00080 -0.01121 0.01063 56 3PX 0.00138 0.00315 -0.00038 0.00444 0.00434 57 3PY 0.00003 0.00219 -0.00014 0.00177 0.00790 58 3PZ -0.00001 0.00005 -0.00001 0.00008 0.00015 59 4XX 0.00000 -0.00009 -0.00005 0.00128 -0.00002 60 4YY 0.00000 0.00003 -0.00001 0.00028 0.00095 61 4ZZ 0.00000 0.00002 0.00000 -0.00025 -0.00041 62 4XY 0.00000 0.00000 -0.00011 0.00213 0.00276 63 4XZ 0.00000 0.00000 0.00000 0.00005 0.00006 64 4YZ 0.00000 0.00000 0.00000 0.00003 0.00006 65 7 H 1S -0.00001 0.00026 0.00000 -0.00005 -0.00006 66 2S -0.00029 0.00028 0.00005 -0.00082 -0.00090 67 8 H 1S 0.00000 -0.00002 0.00000 -0.00009 -0.00030 68 2S 0.00003 -0.00016 0.00008 -0.00134 -0.00441 69 9 H 1S -0.00001 0.00081 0.00000 -0.00006 -0.00008 70 2S 0.00009 0.00287 0.00008 -0.00146 -0.00129 71 10 C 1S 0.00000 0.00010 0.00000 0.00000 0.00000 72 2S -0.00024 -0.00184 0.00000 0.00000 0.00000 73 2PX -0.00102 -0.00750 0.00000 0.00000 0.00000 74 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 2PZ 0.00000 -0.00005 0.00000 0.00000 0.00000 76 3S -0.00279 -0.00422 0.00000 0.00001 0.00002 77 3PX -0.00599 -0.01048 0.00000 0.00005 0.00009 78 3PY -0.00003 -0.00009 0.00000 0.00002 0.00002 79 3PZ -0.00003 -0.00007 0.00000 0.00000 0.00000 80 4XX 0.00009 -0.00001 0.00000 0.00000 0.00000 81 4YY -0.00001 -0.00017 0.00000 0.00000 0.00000 82 4ZZ 0.00000 0.00022 0.00000 0.00000 0.00000 83 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 11 H 1S 0.00000 0.00036 0.00000 0.00000 0.00000 87 2S 0.00040 0.00280 0.00000 0.00000 0.00000 88 12 H 1S -0.00004 -0.00080 0.00000 0.00000 0.00000 89 2S -0.00090 -0.00141 0.00000 0.00000 0.00000 90 13 H 1S 0.00000 0.00020 0.00000 0.00000 0.00000 91 2S 0.00026 0.00113 0.00000 0.00000 0.00000 92 14 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 96 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 3S 0.00000 -0.00002 0.00000 -0.00006 -0.00018 98 3PX 0.00000 0.00002 0.00001 -0.00057 -0.00115 99 3PY 0.00001 0.00116 0.00000 0.00004 -0.00003 100 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 101 4S -0.00003 -0.00117 -0.00001 0.00017 -0.00021 102 4PX -0.00004 -0.00113 0.00037 -0.00493 -0.00545 103 4PY 0.00062 0.00555 -0.00007 0.00088 0.00054 104 4PZ -0.00001 -0.00007 0.00000 -0.00002 0.00000 105 5XX 0.00000 0.00001 0.00000 0.00000 0.00003 106 5YY 0.00000 0.00002 0.00000 0.00000 0.00000 107 5ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 108 5XY 0.00000 0.00003 0.00000 0.00000 -0.00001 109 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 2PY 0.49275 37 2PZ 0.00000 0.68999 38 3S 0.00000 0.00000 0.59842 39 3PX 0.00000 0.00000 0.00000 0.10185 40 3PY 0.12990 0.00000 0.00000 0.00000 0.13109 41 3PZ 0.00000 0.28251 0.00000 0.00000 0.00000 42 4XX 0.00000 0.00000 -0.00466 0.00000 0.00000 43 4YY 0.00000 0.00000 0.00581 0.00000 0.00000 44 4ZZ 0.00000 0.00000 -0.01271 0.00000 0.00000 45 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5 H 1S 0.09217 0.00009 0.05349 0.00264 0.07688 49 2S 0.02611 0.00003 -0.01474 0.00149 0.03582 50 6 C 1S -0.00026 0.00000 0.00033 -0.00158 -0.00123 51 2S 0.00796 0.00014 -0.00146 0.01607 0.01119 52 2PX 0.02243 0.00038 0.02363 0.00850 0.01625 53 2PY 0.00559 0.00021 0.00987 0.01560 -0.00197 54 2PZ 0.00022 0.00100 0.00018 0.00018 0.00018 55 3S 0.00817 0.00004 -0.05668 0.01281 0.00992 56 3PX 0.00819 0.00010 -0.00084 -0.00201 0.00629 57 3PY -0.00185 0.00009 -0.00286 0.00737 -0.00703 58 3PZ 0.00010 0.00412 -0.00002 0.00009 0.00009 59 4XX 0.00267 0.00006 0.00269 -0.00018 0.00288 60 4YY -0.00045 0.00003 0.00059 0.00129 -0.00090 61 4ZZ -0.00030 0.00002 -0.00134 -0.00116 -0.00107 62 4XY 0.00067 0.00008 0.00164 0.00043 -0.00004 63 4XZ 0.00007 0.00166 0.00004 0.00001 0.00002 64 4YZ 0.00001 0.00124 0.00002 0.00002 0.00000 65 7 H 1S -0.00012 -0.00019 -0.00129 -0.00053 -0.00194 66 2S -0.00231 -0.00481 -0.00117 -0.00133 -0.00650 67 8 H 1S 0.00000 0.00000 -0.00248 -0.00265 0.00018 68 2S -0.00003 -0.00003 -0.00385 -0.00893 0.00031 69 9 H 1S -0.00015 -0.00013 -0.00161 -0.00107 -0.00223 70 2S -0.00294 -0.00323 -0.00358 -0.00297 -0.00763 71 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00002 0.00002 73 2PX 0.00000 0.00000 0.00006 0.00007 0.00005 74 2PY 0.00000 0.00000 0.00002 0.00005 0.00002 75 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 3S 0.00003 0.00000 -0.00017 0.00020 0.00034 77 3PX 0.00006 0.00000 0.00102 0.00071 0.00054 78 3PY 0.00001 0.00000 0.00055 0.00036 0.00003 79 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00001 0.00003 0.00000 88 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00003 -0.00004 -0.00005 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 -0.00003 -0.00001 -0.00004 92 14 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 0.00000 -0.00002 0.00002 0.00006 94 2PX 0.00000 0.00000 0.00024 0.00022 0.00002 95 2PY 0.00000 0.00000 -0.00005 -0.00003 0.00000 96 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 3S -0.00004 0.00000 -0.00040 -0.00048 -0.00073 98 3PX -0.00009 -0.00001 -0.01800 -0.00658 0.00047 99 3PY 0.00000 0.00000 0.00294 0.00015 -0.00041 100 3PZ 0.00000 -0.00019 -0.00007 0.00001 0.00002 101 4S -0.00009 -0.00001 0.00380 0.00037 -0.00130 102 4PX -0.00041 -0.00004 -0.04617 -0.01041 -0.00025 103 4PY -0.00015 0.00000 0.01101 0.00153 -0.00121 104 4PZ 0.00000 -0.00268 -0.00019 0.00002 0.00004 105 5XX 0.00000 0.00000 -0.00034 0.00039 0.00000 106 5YY 0.00000 0.00000 0.00004 -0.00019 0.00002 107 5ZZ 0.00000 0.00000 0.00007 0.00003 -0.00003 108 5XY 0.00000 0.00000 -0.00016 -0.00007 -0.00001 109 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 3PZ 0.43639 42 4XX 0.00000 0.00141 43 4YY 0.00000 -0.00027 0.00172 44 4ZZ 0.00000 0.00004 -0.00008 0.00092 45 4XY 0.00000 0.00000 0.00000 0.00000 0.00072 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5 H 1S 0.00016 -0.00121 0.00807 -0.00080 0.00027 49 2S 0.00008 -0.00146 0.00352 -0.00008 0.00002 50 6 C 1S -0.00003 -0.00008 -0.00001 0.00000 -0.00011 51 2S 0.00028 0.00127 0.00012 -0.00015 0.00140 52 2PX 0.00035 -0.00128 0.00094 -0.00023 0.00117 53 2PY 0.00018 0.00240 -0.00060 -0.00018 -0.00009 54 2PZ -0.00404 0.00003 0.00001 0.00001 0.00003 55 3S 0.00003 0.00221 -0.00022 0.00025 0.00076 56 3PX 0.00009 -0.00094 0.00087 0.00012 0.00009 57 3PY 0.00010 0.00189 -0.00108 -0.00002 0.00001 58 3PZ 0.00416 0.00003 0.00001 -0.00001 0.00001 59 4XX 0.00008 0.00011 -0.00023 -0.00003 -0.00004 60 4YY 0.00006 -0.00007 0.00003 -0.00001 0.00000 61 4ZZ -0.00005 -0.00004 0.00003 0.00001 0.00000 62 4XY 0.00004 -0.00016 0.00006 -0.00004 0.00005 63 4XZ 0.00234 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00196 0.00000 0.00000 0.00000 0.00000 65 7 H 1S -0.00462 -0.00001 0.00004 0.00000 0.00003 66 2S -0.02129 -0.00029 0.00039 0.00002 0.00002 67 8 H 1S -0.00002 0.00023 -0.00002 0.00000 0.00000 68 2S -0.00011 0.00101 -0.00047 -0.00002 -0.00004 69 9 H 1S -0.00322 -0.00001 0.00005 0.00000 0.00004 70 2S -0.01460 -0.00030 0.00044 0.00004 0.00004 71 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 76 3S 0.00000 0.00000 0.00000 0.00000 0.00000 77 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 78 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 79 3PZ 0.00008 0.00000 0.00000 0.00000 0.00000 80 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00004 0.00000 0.00000 0.00000 0.00000 88 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00008 0.00000 0.00000 0.00000 0.00000 92 14 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PZ 0.00006 0.00000 0.00000 0.00000 0.00000 97 3S -0.00001 0.00001 0.00000 0.00000 0.00001 98 3PX -0.00010 0.00038 -0.00002 0.00001 0.00013 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ -0.00490 0.00000 0.00000 0.00000 0.00000 101 4S -0.00002 -0.00032 0.00012 -0.00001 -0.00004 102 4PX -0.00019 0.00093 0.00006 0.00019 0.00017 103 4PY 0.00000 -0.00020 -0.00005 -0.00003 0.00002 104 4PZ -0.01584 0.00000 0.00000 0.00000 0.00000 105 5XX 0.00000 0.00001 0.00000 0.00000 0.00000 106 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 107 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 5XY 0.00000 0.00001 0.00000 0.00000 0.00000 109 5XZ 0.00009 0.00000 0.00000 0.00000 0.00000 110 5YZ -0.00001 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4XZ 0.00057 47 4YZ 0.00000 0.00021 48 5 H 1S 0.00000 0.00004 0.20155 49 2S 0.00000 0.00000 0.05580 0.05262 50 6 C 1S 0.00000 0.00000 0.00000 0.00007 2.04938 51 2S 0.00003 0.00002 -0.00022 -0.00126 -0.01192 52 2PX 0.00003 0.00005 -0.00025 -0.00110 0.00000 53 2PY 0.00005 0.00001 -0.00073 -0.00500 0.00000 54 2PZ 0.00094 0.00055 0.00000 -0.00001 0.00000 55 3S 0.00001 0.00001 -0.00366 -0.00182 -0.03070 56 3PX 0.00000 0.00001 -0.00124 -0.00027 0.00000 57 3PY 0.00001 0.00000 -0.00573 -0.00901 0.00000 58 3PZ 0.00050 0.00024 -0.00002 -0.00002 0.00000 59 4XX 0.00000 0.00000 -0.00004 -0.00048 -0.00135 60 4YY 0.00000 0.00000 0.00010 0.00038 -0.00143 61 4ZZ 0.00000 0.00000 0.00000 0.00021 -0.00145 62 4XY 0.00000 0.00000 0.00002 -0.00001 0.00000 63 4XZ -0.00004 -0.00001 0.00000 0.00000 0.00000 64 4YZ -0.00010 -0.00003 0.00000 0.00000 0.00000 65 7 H 1S 0.00004 0.00004 0.00000 0.00025 -0.00171 66 2S 0.00012 0.00013 0.00034 0.00151 -0.00065 67 8 H 1S 0.00000 0.00000 -0.00004 -0.00095 -0.00179 68 2S 0.00000 0.00000 -0.00098 -0.00339 -0.00093 69 9 H 1S 0.00003 0.00003 0.00000 0.00027 -0.00171 70 2S 0.00011 0.00011 0.00041 0.00202 -0.00069 71 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 3S 0.00000 0.00000 0.00000 0.00000 0.00000 77 3PX 0.00000 0.00000 0.00000 -0.00007 0.00000 78 3PY 0.00000 0.00000 0.00000 -0.00007 0.00000 79 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 0.00000 0.00000 0.00000 92 14 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 0.00000 0.00000 -0.00003 0.00000 94 2PX 0.00000 0.00000 0.00000 -0.00003 0.00000 95 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 96 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 3S 0.00000 0.00000 -0.00003 0.00057 0.00000 98 3PX 0.00000 0.00000 -0.00021 0.00183 0.00000 99 3PY 0.00000 0.00000 0.00001 0.00055 0.00000 100 3PZ 0.00003 0.00000 0.00000 0.00000 0.00000 101 4S 0.00000 0.00000 0.00034 0.00358 0.00000 102 4PX 0.00000 0.00000 -0.00103 0.00876 -0.00001 103 4PY 0.00000 0.00000 0.00001 0.00112 0.00000 104 4PZ 0.00012 0.00001 0.00000 0.00000 0.00000 105 5XX 0.00000 0.00000 0.00000 -0.00006 0.00000 106 5YY 0.00000 0.00000 0.00000 -0.00004 0.00000 107 5ZZ 0.00000 0.00000 0.00000 0.00003 0.00000 108 5XY 0.00000 0.00000 0.00000 0.00002 0.00000 109 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 2S 0.30554 52 2PX 0.00000 0.37208 53 2PY 0.00000 0.00000 0.39827 54 2PZ 0.00000 0.00000 0.00000 0.42234 55 3S 0.21762 0.00000 0.00000 0.00000 0.26923 56 3PX 0.00000 0.08821 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00000 0.10237 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.10516 0.00000 59 4XX -0.00170 0.00000 0.00000 0.00000 -0.00234 60 4YY -0.00066 0.00000 0.00000 0.00000 -0.00031 61 4ZZ -0.00057 0.00000 0.00000 0.00000 0.00175 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 H 1S 0.02818 0.00012 0.02744 0.06977 0.04029 66 2S 0.01080 0.00009 0.01486 0.04298 0.02066 67 8 H 1S 0.02956 0.06681 0.03326 0.00002 0.03471 68 2S 0.01442 0.03700 0.01939 0.00001 0.01342 69 9 H 1S 0.02817 0.00024 0.03638 0.06058 0.03875 70 2S 0.01168 0.00003 0.02041 0.03832 0.01782 71 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 3S 0.00000 0.00000 0.00000 0.00000 0.00006 77 3PX 0.00000 0.00000 0.00000 0.00000 -0.00004 78 3PY 0.00000 0.00000 0.00000 0.00000 -0.00002 79 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 -0.00003 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 0.00000 0.00000 0.00000 92 14 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 3S 0.00000 0.00000 0.00000 0.00000 0.00001 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00034 99 3PY 0.00000 0.00000 0.00000 0.00000 -0.00005 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 4S -0.00002 -0.00001 -0.00001 0.00000 -0.00036 102 4PX 0.00018 0.00053 0.00013 0.00000 0.00304 103 4PY -0.00004 -0.00008 -0.00001 0.00000 -0.00089 104 4PZ 0.00000 0.00000 0.00000 0.00002 0.00000 105 5XX 0.00000 0.00000 0.00000 0.00000 0.00001 106 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 107 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 109 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 3PX 0.07178 57 3PY 0.00000 0.08559 58 3PZ 0.00000 0.00000 0.08294 59 4XX 0.00000 0.00000 0.00000 0.00165 60 4YY 0.00000 0.00000 0.00000 -0.00004 0.00051 61 4ZZ 0.00000 0.00000 0.00000 -0.00034 0.00005 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 H 1S 0.00013 0.01892 0.04234 -0.00100 -0.00021 66 2S 0.00017 0.01553 0.03805 -0.00239 -0.00031 67 8 H 1S 0.04357 0.02239 0.00001 0.00266 -0.00014 68 2S 0.03763 0.02073 0.00000 0.00281 -0.00033 69 9 H 1S -0.00007 0.02448 0.03643 -0.00096 0.00038 70 2S -0.00016 0.02075 0.03394 -0.00217 0.00073 71 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PX -0.00002 0.00000 0.00000 0.00000 0.00000 74 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 3S 0.00008 0.00000 0.00000 0.00000 0.00000 77 3PX -0.00031 0.00004 0.00000 0.00000 0.00000 78 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PZ 0.00000 0.00000 0.00002 0.00000 0.00000 80 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S -0.00005 0.00001 0.00000 0.00000 0.00000 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00002 0.00000 0.00001 0.00000 0.00000 92 14 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 3S 0.00003 0.00001 0.00000 0.00000 0.00000 98 3PX 0.00060 0.00022 0.00000 0.00000 0.00000 99 3PY -0.00006 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 101 4S -0.00023 -0.00022 0.00000 0.00000 0.00000 102 4PX 0.00355 0.00109 0.00000 -0.00002 0.00000 103 4PY -0.00089 -0.00007 0.00000 0.00000 0.00000 104 4PZ -0.00001 0.00000 -0.00003 0.00000 0.00000 105 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 106 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 107 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 5XY 0.00001 0.00000 0.00000 0.00000 0.00000 109 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 4ZZ 0.00138 62 4XY 0.00000 0.00195 63 4XZ 0.00000 0.00000 0.00072 64 4YZ 0.00000 0.00000 0.00000 0.00216 65 7 H 1S 0.00329 0.00001 -0.00001 0.00375 0.21317 66 2S 0.00312 0.00000 -0.00001 0.00097 0.10623 67 8 H 1S -0.00083 0.00400 0.00000 0.00000 -0.00040 68 2S -0.00207 0.00072 0.00000 0.00000 -0.00548 69 9 H 1S 0.00204 -0.00001 0.00013 0.00435 -0.00055 70 2S 0.00170 0.00001 0.00005 0.00109 -0.00914 71 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 3S 0.00000 0.00000 0.00000 0.00000 0.00000 77 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 0.00000 0.00000 0.00000 92 14 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 3S 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 4S 0.00000 0.00000 0.00000 0.00000 0.00000 102 4PX 0.00000 0.00001 0.00000 0.00000 0.00000 103 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4PZ 0.00000 0.00000 -0.00001 0.00000 0.00001 105 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 106 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 107 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 109 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 2S 0.14954 67 8 H 1S -0.00561 0.21258 68 2S -0.01337 0.09780 0.11445 69 9 H 1S -0.00917 -0.00040 -0.00560 0.21455 70 2S -0.03212 -0.00588 -0.01495 0.10851 0.15237 71 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 75 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 3S -0.00002 0.00000 0.00000 0.00000 0.00000 77 3PX 0.00003 0.00000 0.00000 0.00000 0.00003 78 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PZ -0.00004 0.00000 0.00000 0.00000 -0.00002 80 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S -0.00003 0.00000 0.00000 0.00000 0.00001 88 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00002 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00001 0.00000 0.00000 0.00000 -0.00003 92 14 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 3S 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PX -0.00001 0.00000 -0.00002 0.00000 -0.00002 99 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00001 0.00000 0.00000 0.00000 0.00001 101 4S 0.00000 0.00000 0.00002 0.00000 0.00000 102 4PX -0.00010 -0.00001 -0.00036 -0.00001 -0.00027 103 4PY 0.00010 0.00000 0.00003 0.00000 0.00009 104 4PZ 0.00021 0.00000 0.00000 0.00001 0.00014 105 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 106 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 107 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 109 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 10 C 1S 2.04948 72 2S -0.01215 0.30995 73 2PX 0.00000 0.00000 0.34855 74 2PY 0.00000 0.00000 0.00000 0.40899 75 2PZ 0.00000 0.00000 0.00000 0.00000 0.43382 76 3S -0.02991 0.21242 0.00000 0.00000 0.00000 77 3PX 0.00000 0.00000 0.07352 0.00000 0.00000 78 3PY 0.00000 0.00000 0.00000 0.09246 0.00000 79 3PZ 0.00000 0.00000 0.00000 0.00000 0.11857 80 4XX -0.00130 -0.00253 0.00000 0.00000 0.00000 81 4YY -0.00144 -0.00063 0.00000 0.00000 0.00000 82 4ZZ -0.00148 0.00026 0.00000 0.00000 0.00000 83 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 11 H 1S -0.00182 0.03029 0.02832 0.01422 0.05706 87 2S -0.00088 0.01413 0.01362 0.00757 0.03117 88 12 H 1S -0.00175 0.02832 0.00130 0.09768 0.00123 89 2S -0.00066 0.01021 0.00122 0.06133 0.00080 90 13 H 1S -0.00178 0.02957 0.02074 0.00424 0.07342 91 2S -0.00082 0.01317 0.01065 0.00252 0.04246 92 14 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 3S 0.00000 -0.00001 0.00000 -0.00004 0.00000 98 3PX 0.00000 0.00000 -0.00001 -0.00001 0.00000 99 3PY 0.00000 -0.00010 0.00000 -0.00014 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 101 4S -0.00001 0.00020 0.00001 0.00022 0.00000 102 4PX 0.00001 -0.00014 -0.00030 -0.00014 0.00000 103 4PY 0.00006 -0.00133 0.00004 -0.00063 0.00000 104 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 105 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 106 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 107 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 109 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 3S 0.24681 77 3PX 0.00000 0.05304 78 3PY 0.00000 0.00000 0.07083 79 3PZ 0.00000 0.00000 0.00000 0.10126 80 4XX -0.00366 0.00000 0.00000 0.00000 0.00174 81 4YY 0.00016 0.00000 0.00000 0.00000 -0.00026 82 4ZZ 0.00301 0.00000 0.00000 0.00000 -0.00013 83 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 11 H 1S 0.04277 0.01843 0.00793 0.03940 -0.00051 87 2S 0.02478 0.01296 0.00730 0.03320 -0.00037 88 12 H 1S 0.03411 0.00114 0.05662 0.00056 -0.00114 89 2S 0.00890 0.00175 0.05115 0.00053 -0.00270 90 13 H 1S 0.04164 0.01240 0.00199 0.04877 -0.00075 91 2S 0.02484 0.00915 0.00240 0.04373 -0.00078 92 14 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S -0.00001 0.00000 0.00000 0.00000 0.00000 94 2PX 0.00000 0.00001 -0.00001 0.00000 0.00000 95 2PY 0.00003 0.00000 -0.00005 0.00000 0.00000 96 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 3S 0.00002 0.00008 0.00023 0.00000 0.00000 98 3PX -0.00015 -0.00055 0.00047 0.00000 0.00000 99 3PY -0.00296 0.00015 0.00374 -0.00001 0.00000 100 3PZ 0.00000 0.00000 0.00001 -0.00044 0.00000 101 4S 0.00182 0.00014 0.00118 0.00000 0.00000 102 4PX -0.00081 -0.00192 0.00098 0.00000 -0.00001 103 4PY -0.00887 0.00050 0.00863 -0.00002 -0.00005 104 4PZ 0.00001 0.00000 0.00002 -0.00124 0.00000 105 5XX 0.00001 0.00000 -0.00005 0.00000 0.00000 106 5YY -0.00008 -0.00001 0.00010 0.00000 0.00000 107 5ZZ 0.00001 0.00000 -0.00001 0.00000 0.00000 108 5XY 0.00001 -0.00001 0.00002 0.00000 0.00000 109 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 5YZ 0.00000 0.00000 0.00000 -0.00002 0.00000 81 82 83 84 85 81 4YY 0.00188 82 4ZZ -0.00020 0.00148 83 4XY 0.00000 0.00000 0.00112 84 4XZ 0.00000 0.00000 0.00000 0.00212 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00042 86 11 H 1S -0.00073 0.00201 0.00071 0.00310 0.00106 87 2S -0.00114 0.00159 0.00012 0.00069 0.00017 88 12 H 1S 0.00747 -0.00091 0.00027 0.00000 0.00020 89 2S 0.00659 -0.00270 0.00004 0.00000 0.00004 90 13 H 1S -0.00091 0.00383 0.00018 0.00304 0.00032 91 2S -0.00213 0.00329 0.00003 0.00074 0.00005 92 14 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 3S 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00003 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 4S -0.00001 0.00000 0.00000 0.00000 0.00000 102 4PX 0.00005 -0.00001 0.00001 0.00000 0.00000 103 4PY 0.00024 -0.00007 -0.00002 0.00000 0.00000 104 4PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 105 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 106 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 107 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 109 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 11 H 1S 0.21100 87 2S 0.09326 0.11147 88 12 H 1S -0.00041 -0.00484 0.21528 89 2S -0.00693 -0.01402 0.10963 0.14860 90 13 H 1S -0.00047 -0.00692 -0.00046 -0.00753 0.21248 91 2S -0.00720 -0.02168 -0.00621 -0.01810 0.10038 92 14 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 0.00001 0.00000 0.00000 0.00000 94 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 96 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 97 3S -0.00001 -0.00013 0.00000 0.00001 0.00000 98 3PX -0.00001 0.00009 0.00000 0.00001 0.00000 99 3PY -0.00002 0.00072 0.00000 0.00016 -0.00001 100 3PZ 0.00001 0.00094 0.00000 0.00000 0.00000 101 4S 0.00005 0.00007 0.00000 -0.00005 0.00006 102 4PX -0.00033 0.00026 0.00000 0.00010 -0.00016 103 4PY -0.00034 0.00245 0.00003 0.00170 -0.00011 104 4PZ 0.00030 0.00327 0.00000 0.00000 0.00027 105 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 106 5YY 0.00000 0.00003 0.00000 0.00000 0.00000 107 5ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 108 5XY 0.00000 0.00001 0.00000 0.00000 0.00000 109 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 5YZ 0.00000 0.00001 0.00000 0.00000 0.00000 91 92 93 94 95 91 2S 0.12799 92 14 S 1S 0.00000 2.15351 93 2S 0.00000 -0.15764 2.35617 94 2PX 0.00000 0.00000 0.00000 2.06884 95 2PY 0.00000 0.00000 0.00000 0.00000 2.07022 96 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 97 3S -0.00006 0.00026 -0.12332 0.00000 0.00000 98 3PX -0.00001 0.00000 0.00000 -0.06384 0.00000 99 3PY 0.00024 0.00000 0.00000 0.00000 -0.06509 100 3PZ 0.00066 0.00000 0.00000 0.00000 0.00000 101 4S 0.00010 0.00226 -0.07269 0.00000 0.00000 102 4PX 0.00001 0.00000 0.00000 -0.00964 0.00000 103 4PY 0.00120 0.00000 0.00000 0.00000 -0.01003 104 4PZ 0.00287 0.00000 0.00000 0.00000 0.00000 105 5XX 0.00000 0.00006 -0.00464 0.00000 0.00000 106 5YY 0.00000 0.00006 -0.00463 0.00000 0.00000 107 5ZZ 0.00000 0.00006 -0.00454 0.00000 0.00000 108 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 109 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 2PZ 2.07838 97 3S 0.00000 1.11817 98 3PX 0.00000 0.00000 0.68915 99 3PY 0.00000 0.00000 0.00000 0.69830 100 3PZ -0.07291 0.00000 0.00000 0.00000 0.75868 101 4S 0.00000 0.44604 0.00000 0.00000 0.00000 102 4PX 0.00000 0.00000 0.20734 0.00000 0.00000 103 4PY 0.00000 0.00000 0.00000 0.21289 0.00000 104 4PZ -0.01360 0.00000 0.00000 0.00000 0.29219 105 5XX 0.00000 -0.01016 0.00000 0.00000 0.00000 106 5YY 0.00000 -0.01035 0.00000 0.00000 0.00000 107 5ZZ 0.00000 -0.01240 0.00000 0.00000 0.00000 108 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 109 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 4S 0.34087 102 4PX 0.00000 0.18526 103 4PY 0.00000 0.00000 0.18812 104 4PZ 0.00000 0.00000 0.00000 0.28389 105 5XX -0.00795 0.00000 0.00000 0.00000 0.00308 106 5YY -0.00698 0.00000 0.00000 0.00000 0.00015 107 5ZZ 0.00258 0.00000 0.00000 0.00000 -0.00015 108 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 109 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 5YY 0.00261 107 5ZZ 0.00001 0.00248 108 5XY 0.00000 0.00000 0.00635 109 5XZ 0.00000 0.00000 0.00000 0.00172 110 5YZ 0.00000 0.00000 0.00000 0.00000 0.00151 Gross orbital populations: 1 1 1 C 1S 1.99180 2 2S 0.73312 3 2PX 0.72583 4 2PY 0.72020 5 2PZ 0.52535 6 3S 0.35502 7 3PX 0.09391 8 3PY 0.10051 9 3PZ 0.33919 10 4XX 0.01432 11 4YY 0.01450 12 4ZZ -0.02749 13 4XY 0.01789 14 4XZ 0.01563 15 4YZ 0.01653 16 2 N 1S 1.99151 17 2S 0.76517 18 2PX 0.79207 19 2PY 0.79045 20 2PZ 0.98351 21 3S 0.81214 22 3PX 0.38471 23 3PY 0.33801 24 3PZ 0.69424 25 4XX 0.01146 26 4YY 0.00926 27 4ZZ -0.02431 28 4XY 0.01347 29 4XZ 0.00387 30 4YZ 0.00435 31 3 H 1S 0.50911 32 2S 0.15995 33 4 N 1S 1.99150 34 2S 0.76388 35 2PX 0.77278 36 2PY 0.80067 37 2PZ 0.99808 38 3S 0.81291 39 3PX 0.31120 40 3PY 0.39521 41 3PZ 0.69523 42 4XX 0.00687 43 4YY 0.02045 44 4ZZ -0.02490 45 4XY 0.00795 46 4XZ 0.00541 47 4YZ 0.00170 48 5 H 1S 0.49905 49 2S 0.14575 50 6 C 1S 1.99174 51 2S 0.68115 52 2PX 0.66834 53 2PY 0.70695 54 2PZ 0.73819 55 3S 0.59306 56 3PX 0.25359 57 3PY 0.30678 58 3PZ 0.34284 59 4XX 0.00370 60 4YY 0.00045 61 4ZZ 0.00372 62 4XY 0.01410 63 4XZ 0.00510 64 4YZ 0.01556 65 7 H 1S 0.52645 66 2S 0.30443 67 8 H 1S 0.52644 68 2S 0.29587 69 9 H 1S 0.52851 70 2S 0.30882 71 10 C 1S 1.99177 72 2S 0.68618 73 2PX 0.63741 74 2PY 0.71841 75 2PZ 0.75474 76 3S 0.58078 77 3PX 0.20256 78 3PY 0.30170 79 3PZ 0.37229 80 4XX 0.00283 81 4YY 0.00684 82 4ZZ 0.00541 83 4XY 0.00826 84 4XZ 0.01570 85 4YZ 0.00299 86 11 H 1S 0.52311 87 2S 0.27864 88 12 H 1S 0.53138 89 2S 0.32508 90 13 H 1S 0.52537 91 2S 0.29295 92 14 S 1S 1.99863 93 2S 1.98838 94 2PX 1.98874 95 2PY 1.98892 96 2PZ 1.99018 97 3S 1.39745 98 3PX 0.98175 99 3PY 0.99047 100 3PZ 1.03407 101 4S 0.57285 102 4PX 0.39786 103 4PY 0.41584 104 4PZ 0.60087 105 5XX -0.00802 106 5YY -0.01058 107 5ZZ -0.01856 108 5XY 0.02312 109 5XZ 0.00473 110 5YZ 0.00406 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.619172 0.318900 -0.016958 0.349532 -0.024457 -0.028506 2 N 0.318900 6.943864 0.292002 -0.078131 0.005792 -0.003413 3 H -0.016958 0.292002 0.415384 -0.007196 -0.000232 0.009397 4 N 0.349532 -0.078131 -0.007196 6.936208 0.313356 0.256205 5 H -0.024457 0.005792 -0.000232 0.313356 0.365779 -0.030085 6 C -0.028506 -0.003413 0.009397 0.256205 -0.030085 4.990223 7 H -0.002362 0.003575 0.000236 -0.047381 0.002092 0.375192 8 H 0.002761 0.000380 -0.000151 -0.022971 -0.005368 0.377038 9 H -0.002906 0.000641 0.003766 -0.045617 0.002698 0.372660 10 C -0.042368 0.302116 -0.034096 0.004250 -0.000142 -0.000181 11 H -0.004062 -0.038818 0.003553 0.000099 0.000002 -0.000006 12 H 0.006602 -0.035121 -0.003146 -0.000063 0.000001 -0.000058 13 H -0.003173 -0.043811 0.001594 0.000013 -0.000002 0.000025 14 S 0.464137 -0.098067 0.004907 -0.099348 0.015361 0.006780 7 8 9 10 11 12 1 C -0.002362 0.002761 -0.002906 -0.042368 -0.004062 0.006602 2 N 0.003575 0.000380 0.000641 0.302116 -0.038818 -0.035121 3 H 0.000236 -0.000151 0.003766 -0.034096 0.003553 -0.003146 4 N -0.047381 -0.022971 -0.045617 0.004250 0.000099 -0.000063 5 H 0.002092 -0.005368 0.002698 -0.000142 0.000002 0.000001 6 C 0.375192 0.377038 0.372660 -0.000181 -0.000006 -0.000058 7 H 0.575158 -0.024848 -0.050980 -0.000027 -0.000027 0.000003 8 H -0.024848 0.522622 -0.026828 -0.000003 0.000000 0.000000 9 H -0.050980 -0.026828 0.583933 0.000015 0.000007 0.000020 10 C -0.000027 -0.000003 0.000015 4.924876 0.387155 0.361624 11 H -0.000027 0.000000 0.000007 0.387155 0.508986 -0.026195 12 H 0.000003 0.000000 0.000020 0.361624 -0.026195 0.583128 13 H 0.000013 0.000000 -0.000031 0.385968 -0.036265 -0.032305 14 S 0.000237 -0.000328 -0.000055 -0.001287 0.007321 0.001972 13 14 1 C -0.003173 0.464137 2 N -0.043811 -0.098067 3 H 0.001594 0.004907 4 N 0.000013 -0.099348 5 H -0.000002 0.015361 6 C 0.000025 0.006780 7 H 0.000013 0.000237 8 H 0.000000 -0.000328 9 H -0.000031 -0.000055 10 C 0.385968 -0.001287 11 H -0.036265 0.007321 12 H -0.032305 0.001972 13 H 0.541230 0.005064 14 S 0.005064 16.034063 Mulliken atomic charges: 1 1 C 0.363688 2 N -0.569908 3 H 0.330939 4 N -0.558956 5 H 0.355204 6 C -0.325270 7 H 0.169120 8 H 0.177696 9 H 0.162677 10 C -0.287900 11 H 0.198250 12 H 0.143539 13 H 0.181679 14 S -0.340757 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.363688 2 N -0.238969 3 H 0.000000 4 N -0.203751 5 H 0.000000 6 C 0.184223 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.235567 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 S -0.340757 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.186973 2 N -0.712609 3 H 0.151170 4 N -0.783621 5 H 0.195206 6 C 0.380564 7 H -0.047822 8 H 0.008593 9 H -0.051478 10 C 0.363937 11 H 0.011188 12 H -0.017626 13 H -0.026074 14 S -0.658399 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.186973 2 N -0.561440 3 H 0.000000 4 N -0.588415 5 H 0.000000 6 C 0.289856 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.331425 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 S -0.658399 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 833.8845 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.2297 Y= 3.9118 Z= -0.1100 Tot= 5.7624 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.8470 YY= -42.6676 ZZ= -46.6463 XY= -5.2016 XZ= 0.0448 YZ= -0.4441 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2066 YY= 0.3861 ZZ= -3.5927 XY= -5.2016 XZ= 0.0448 YZ= -0.4441 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 22.9833 YYY= 16.1884 ZZZ= -0.1391 XYY= 8.4597 XXY= 4.1157 XXZ= 0.6740 XZZ= 1.7876 YZZ= 3.3687 YYZ= -0.8302 XYZ= -0.4048 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -598.6771 YYYY= -406.6227 ZZZZ= -64.6462 XXXY= -21.8167 XXXZ= -0.1681 YYYX= -17.9481 YYYZ= -0.4051 ZZZX= 0.5842 ZZZY= -0.4398 XXYY= -162.7086 XXZZ= -118.3595 YYZZ= -85.0386 XXYZ= -0.4993 YYXZ= -0.9501 ZZXY= -2.4272 N-N= 2.981645516776D+02 E-N=-2.073502762949D+03 KE= 6.232538917862D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -88.80373 120.97872 2 (A)--O -14.37420 21.95602 3 (A)--O -14.36898 21.95567 4 (A)--O -10.29292 15.88660 5 (A)--O -10.24287 15.88300 6 (A)--O -10.22028 15.88315 7 (A)--O -7.86619 18.49959 8 (A)--O -5.83194 17.49329 9 (A)--O -5.82532 17.52218 10 (A)--O -5.82241 17.51819 11 (A)--O -0.98754 1.83477 12 (A)--O -0.91203 1.92717 13 (A)--O -0.75964 1.66081 14 (A)--O -0.70603 1.48911 15 (A)--O -0.67781 1.89434 16 (A)--O -0.58626 1.69232 17 (A)--O -0.55735 1.44258 18 (A)--O -0.49758 1.61783 19 (A)--O -0.47058 1.05346 20 (A)--O -0.45828 1.52548 21 (A)--O -0.44118 1.07132 22 (A)--O -0.42456 1.13180 23 (A)--O -0.40102 1.21198 24 (A)--O -0.36037 1.27161 25 (A)--O -0.34905 2.00109 26 (A)--O -0.25624 1.71055 27 (A)--O -0.20253 1.73739 28 (A)--O -0.19499 1.77692 29 (A)--V 0.01253 1.77951 30 (A)--V 0.05557 1.09051 31 (A)--V 0.07879 1.17450 32 (A)--V 0.11208 1.02260 33 (A)--V 0.12327 1.47387 34 (A)--V 0.13213 1.42642 35 (A)--V 0.14984 1.11170 36 (A)--V 0.15358 1.26722 37 (A)--V 0.16662 1.43965 38 (A)--V 0.17995 1.00804 39 (A)--V 0.19088 1.43936 40 (A)--V 0.21213 1.60286 41 (A)--V 0.29144 1.47366 42 (A)--V 0.31591 1.88478 43 (A)--V 0.35242 1.95905 44 (A)--V 0.42423 2.32452 45 (A)--V 0.42963 2.40855 46 (A)--V 0.45497 2.51019 47 (A)--V 0.49295 2.31067 48 (A)--V 0.51747 2.40399 49 (A)--V 0.53552 1.83506 50 (A)--V 0.55203 1.89238 51 (A)--V 0.56605 2.17499 52 (A)--V 0.56717 2.28253 53 (A)--V 0.62233 2.04745 54 (A)--V 0.69572 2.61800 55 (A)--V 0.73767 2.26950 56 (A)--V 0.74382 2.69380 57 (A)--V 0.77331 2.60892 58 (A)--V 0.78383 2.65558 59 (A)--V 0.79650 2.58770 60 (A)--V 0.83703 2.45083 61 (A)--V 0.84104 2.51455 62 (A)--V 0.85733 2.47065 63 (A)--V 0.86887 2.63920 64 (A)--V 0.87698 2.41627 65 (A)--V 0.88758 2.47551 66 (A)--V 0.91121 2.81718 67 (A)--V 0.92344 2.55837 68 (A)--V 0.93415 2.36868 69 (A)--V 0.95942 2.54825 70 (A)--V 0.97076 2.45049 71 (A)--V 0.99067 2.59775 72 (A)--V 1.02540 2.61555 73 (A)--V 1.06127 2.19454 74 (A)--V 1.11961 2.76981 75 (A)--V 1.23342 2.69392 76 (A)--V 1.29317 2.56010 77 (A)--V 1.33826 2.52969 78 (A)--V 1.40335 2.69941 79 (A)--V 1.42101 2.64049 80 (A)--V 1.46256 2.70298 81 (A)--V 1.53516 2.70928 82 (A)--V 1.55158 2.84799 83 (A)--V 1.61112 2.87824 84 (A)--V 1.81827 3.23928 85 (A)--V 1.88143 3.32755 86 (A)--V 1.90519 3.23043 87 (A)--V 1.98813 3.54721 88 (A)--V 2.00813 3.47607 89 (A)--V 2.03802 3.41327 90 (A)--V 2.07657 3.56268 91 (A)--V 2.09771 3.47744 92 (A)--V 2.15870 3.68395 93 (A)--V 2.17446 3.52224 94 (A)--V 2.20986 3.60408 95 (A)--V 2.22265 3.75823 96 (A)--V 2.25415 3.83480 97 (A)--V 2.42040 3.77905 98 (A)--V 2.48232 3.98086 99 (A)--V 2.51354 4.04843 100 (A)--V 2.52028 3.96050 101 (A)--V 2.58776 4.34487 102 (A)--V 2.69736 4.60566 103 (A)--V 2.85184 4.76317 104 (A)--V 3.03782 4.98421 105 (A)--V 3.88385 10.21625 106 (A)--V 3.90654 10.36713 107 (A)--V 4.00206 12.62459 108 (A)--V 4.20282 10.31926 109 (A)--V 4.24570 10.13945 110 (A)--V 4.37563 10.25453 Total kinetic energy from orbitals= 6.232538917862D+02 Exact polarizability: 80.130 7.577 74.036 -0.421 -0.283 38.552 Approx polarizability: 113.789 21.278 111.733 -1.619 -0.195 54.834 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037816 -0.000083570 0.000018046 2 7 0.000036841 -0.000012157 0.000074269 3 1 0.000000026 0.000015479 -0.000036817 4 7 0.000039199 0.000090578 -0.000003912 5 1 -0.000030406 -0.000013489 -0.000008147 6 6 -0.000056275 -0.000112923 -0.000004069 7 1 0.000022632 0.000013685 -0.000008654 8 1 0.000001505 0.000030590 0.000010665 9 1 0.000025292 0.000024444 0.000010505 10 6 -0.000045522 0.000075197 -0.000039395 11 1 0.000006201 -0.000036630 -0.000013497 12 1 0.000014093 -0.000012141 0.000007370 13 1 -0.000000389 -0.000016624 0.000012076 14 16 0.000024618 0.000037561 -0.000018441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112923 RMS 0.000038239 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000038( 1) -0.000084( 15) 0.000018( 29) 2 N 0.000037( 2) -0.000012( 16) 0.000074( 30) 3 H 0.000000( 3) 0.000015( 17) -0.000037( 31) 4 N 0.000039( 4) 0.000091( 18) -0.000004( 32) 5 H -0.000030( 5) -0.000013( 19) -0.000008( 33) 6 C -0.000056( 6) -0.000113( 20) -0.000004( 34) 7 H 0.000023( 7) 0.000014( 21) -0.000009( 35) 8 H 0.000002( 8) 0.000031( 22) 0.000011( 36) 9 H 0.000025( 9) 0.000024( 23) 0.000011( 37) 10 C -0.000046( 10) 0.000075( 24) -0.000039( 38) 11 H 0.000006( 11) -0.000037( 25) -0.000013( 39) 12 H 0.000014( 12) -0.000012( 26) 0.000007( 40) 13 H 0.000000( 13) -0.000017( 27) 0.000012( 41) 14 S 0.000025( 14) 0.000038( 28) -0.000018( 42) ------------------------------------------------------------------------ Internal Forces: Max 0.000112923 RMS 0.000038239 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. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 298.1645516776 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 The nuclear repulsion energy is now 298.1645516776 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -626.831549296 A.U. after 10 cycles Convg = 0.6323D-08 -V/T = 2.0057 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 110 NOA= 28 NOB= 28 NVA= 82 NVB= 82 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.20D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 64.32 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.80238 -14.37338 -14.37075 -10.29230 -10.24895 Alpha occ. eigenvalues -- -10.21620 -7.86477 -5.83052 -5.82394 -5.82096 Alpha occ. eigenvalues -- -0.98807 -0.91263 -0.76157 -0.70443 -0.67889 Alpha occ. eigenvalues -- -0.58592 -0.55789 -0.50114 -0.47421 -0.45727 Alpha occ. eigenvalues -- -0.43944 -0.42792 -0.39915 -0.36035 -0.34752 Alpha occ. eigenvalues -- -0.25661 -0.20126 -0.19319 Alpha virt. eigenvalues -- 0.01295 0.05173 0.07599 0.11015 0.12384 Alpha virt. eigenvalues -- 0.13167 0.14394 0.15127 0.16836 0.18536 Alpha virt. eigenvalues -- 0.18779 0.21415 0.29138 0.31615 0.35421 Alpha virt. eigenvalues -- 0.42667 0.43093 0.45657 0.49210 0.51641 Alpha virt. eigenvalues -- 0.53168 0.55388 0.56644 0.56686 0.62243 Alpha virt. eigenvalues -- 0.69565 0.73804 0.74320 0.77100 0.78167 Alpha virt. eigenvalues -- 0.79585 0.83530 0.83972 0.85918 0.86617 Alpha virt. eigenvalues -- 0.87944 0.88916 0.90677 0.92037 0.93483 Alpha virt. eigenvalues -- 0.96201 0.97202 0.98953 1.02678 1.06134 Alpha virt. eigenvalues -- 1.12037 1.23214 1.29302 1.33705 1.40355 Alpha virt. eigenvalues -- 1.42086 1.46256 1.53413 1.55112 1.61134 Alpha virt. eigenvalues -- 1.81550 1.88033 1.90690 1.98969 2.00535 Alpha virt. eigenvalues -- 2.03517 2.07623 2.09694 2.15797 2.17519 Alpha virt. eigenvalues -- 2.20791 2.22425 2.25300 2.42101 2.48319 Alpha virt. eigenvalues -- 2.51232 2.51920 2.58605 2.69745 2.85177 Alpha virt. eigenvalues -- 3.03747 3.88213 3.90686 4.00345 4.20166 Alpha virt. eigenvalues -- 4.24527 4.37599 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.629022 0.316689 -0.017326 0.342360 -0.023679 -0.027686 2 N 0.316689 6.950966 0.290977 -0.078953 0.005939 -0.003079 3 H -0.017326 0.290977 0.420872 -0.007170 -0.000259 0.009120 4 N 0.342360 -0.078953 -0.007170 6.948315 0.311708 0.256452 5 H -0.023679 0.005939 -0.000259 0.311708 0.368823 -0.030371 6 C -0.027686 -0.003079 0.009120 0.256452 -0.030371 4.988635 7 H -0.002177 0.003646 0.000239 -0.047641 0.002110 0.374441 8 H 0.002676 0.000391 -0.000134 -0.023076 -0.005518 0.375503 9 H -0.002767 0.000661 0.003657 -0.046009 0.002722 0.371973 10 C -0.042137 0.297728 -0.033880 0.004229 -0.000142 -0.000192 11 H -0.004167 -0.038399 0.003548 0.000096 0.000002 -0.000004 12 H 0.006694 -0.035153 -0.003227 -0.000065 0.000001 -0.000061 13 H -0.003247 -0.043419 0.001582 0.000010 -0.000002 0.000027 14 S 0.466119 -0.097637 0.004857 -0.100296 0.016443 0.006933 7 8 9 10 11 12 1 C -0.002177 0.002676 -0.002767 -0.042137 -0.004167 0.006694 2 N 0.003646 0.000391 0.000661 0.297728 -0.038399 -0.035153 3 H 0.000239 -0.000134 0.003657 -0.033880 0.003548 -0.003227 4 N -0.047641 -0.023076 -0.046009 0.004229 0.000096 -0.000065 5 H 0.002110 -0.005518 0.002722 -0.000142 0.000002 0.000001 6 C 0.374441 0.375503 0.371973 -0.000192 -0.000004 -0.000061 7 H 0.579880 -0.025569 -0.051969 -0.000030 -0.000027 0.000003 8 H -0.025569 0.535306 -0.027717 -0.000003 0.000000 0.000000 9 H -0.051969 -0.027717 0.589829 0.000012 0.000007 0.000021 10 C -0.000030 -0.000003 0.000012 4.929077 0.387868 0.361657 11 H -0.000027 0.000000 0.000007 0.387868 0.501746 -0.025973 12 H 0.000003 0.000000 0.000021 0.361657 -0.025973 0.582195 13 H 0.000014 0.000000 -0.000031 0.386960 -0.035049 -0.031947 14 S 0.000233 -0.000337 -0.000058 -0.000640 0.006940 0.001909 13 14 1 C -0.003247 0.466119 2 N -0.043419 -0.097637 3 H 0.001582 0.004857 4 N 0.000010 -0.100296 5 H -0.000002 0.016443 6 C 0.000027 0.006933 7 H 0.000014 0.000233 8 H 0.000000 -0.000337 9 H -0.000031 -0.000058 10 C 0.386960 -0.000640 11 H -0.035049 0.006940 12 H -0.031947 0.001909 13 H 0.533642 0.004821 14 S 0.004821 16.016178 Mulliken atomic charges: 1 1 C 0.359625 2 N -0.570358 3 H 0.327144 4 N -0.559961 5 H 0.352222 6 C -0.321690 7 H 0.166847 8 H 0.168478 9 H 0.159670 10 C -0.290507 11 H 0.203412 12 H 0.143945 13 H 0.186640 14 S -0.325467 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.359625 2 N -0.243214 3 H 0.000000 4 N -0.207739 5 H 0.000000 6 C 0.173304 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.243491 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 S -0.325467 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.184985 2 N -0.710232 3 H 0.146538 4 N -0.784439 5 H 0.192991 6 C 0.386708 7 H -0.051631 8 H -0.000509 9 H -0.056048 10 C 0.359380 11 H 0.015242 12 H -0.016313 13 H -0.021125 14 S -0.645545 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.184985 2 N -0.563694 3 H 0.000000 4 N -0.591448 5 H 0.000000 6 C 0.278520 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.337183 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 S -0.645545 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 833.9068 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.8447 Y= 3.8750 Z= -0.1080 Tot= 5.4598 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0166 YY= -42.5609 ZZ= -46.6135 XY= -5.1567 XZ= 0.0474 YZ= -0.4469 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0471 YY= 0.5028 ZZ= -3.5498 XY= -5.1567 XZ= 0.0474 YZ= -0.4469 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.8534 YYY= 15.9965 ZZZ= -0.1447 XYY= 7.6742 XXY= 4.1035 XXZ= 0.6642 XZZ= 1.4510 YZZ= 3.3159 YYZ= -0.8271 XYZ= -0.3900 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -603.4203 YYYY= -405.7745 ZZZZ= -64.5275 XXXY= -21.8985 XXXZ= -0.2199 YYYX= -17.8651 YYYZ= -0.4060 ZZZX= 0.5954 ZZZY= -0.4635 XXYY= -162.1817 XXZZ= -118.3266 YYZZ= -84.8908 XXYZ= -0.5155 YYXZ= -0.9175 ZZXY= -2.4677 N-N= 2.981645516776D+02 E-N=-2.073500905316D+03 KE= 6.232577937535D+02 Exact polarizability: 80.191 7.732 74.235 -0.415 -0.287 38.534 Approx polarizability: 114.039 21.899 112.404 -1.598 -0.209 54.825 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003427175 0.000105503 0.000151116 2 7 0.000932427 -0.000534443 -0.000040548 3 1 -0.000154844 0.000073363 -0.000047271 4 7 0.002923497 -0.000249695 -0.000268524 5 1 -0.000253147 0.000085231 0.000074797 6 6 -0.001001485 -0.000701482 0.000059460 7 1 0.000049188 0.000276072 0.000081273 8 1 0.000183686 -0.000180259 -0.000008384 9 1 0.000044872 0.000285111 -0.000068446 10 6 -0.000775664 0.000248793 -0.000018601 11 1 -0.000022790 0.000062682 -0.000066141 12 1 -0.000088843 -0.000056674 0.000017996 13 1 0.000055429 -0.000006526 0.000139362 14 16 0.001534849 0.000592325 -0.000006089 ------------------------------------------------------------------- Cartesian Forces: Max 0.003427175 RMS 0.000799962 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. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 298.1645516776 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 The nuclear repulsion energy is now 298.1645516776 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -626.837838640 A.U. after 10 cycles Convg = 0.6162D-08 -V/T = 2.0058 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 110 NOA= 28 NOB= 28 NVA= 82 NVB= 82 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 7.29D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 64.18 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.80512 -14.37502 -14.36727 -10.29353 -10.23681 Alpha occ. eigenvalues -- -10.22437 -7.86765 -5.83340 -5.82675 -5.82391 Alpha occ. eigenvalues -- -0.98710 -0.91142 -0.75798 -0.70775 -0.67648 Alpha occ. eigenvalues -- -0.58668 -0.55684 -0.49409 -0.46788 -0.45918 Alpha occ. eigenvalues -- -0.44237 -0.42245 -0.40142 -0.36031 -0.35058 Alpha occ. eigenvalues -- -0.25587 -0.20380 -0.19682 Alpha virt. eigenvalues -- 0.01210 0.05888 0.08118 0.11202 0.12416 Alpha virt. eigenvalues -- 0.13120 0.15511 0.15756 0.16573 0.17460 Alpha virt. eigenvalues -- 0.19423 0.21044 0.29153 0.31571 0.35051 Alpha virt. eigenvalues -- 0.42176 0.42823 0.45336 0.49372 0.51828 Alpha virt. eigenvalues -- 0.53813 0.55098 0.56551 0.56838 0.62240 Alpha virt. eigenvalues -- 0.69539 0.73737 0.74427 0.77507 0.78616 Alpha virt. eigenvalues -- 0.79744 0.83666 0.84434 0.85542 0.87116 Alpha virt. eigenvalues -- 0.87490 0.88606 0.91491 0.92674 0.93408 Alpha virt. eigenvalues -- 0.95600 0.97031 0.99223 1.02401 1.06123 Alpha virt. eigenvalues -- 1.11887 1.23468 1.29328 1.33941 1.40313 Alpha virt. eigenvalues -- 1.42100 1.46271 1.53622 1.55211 1.61090 Alpha virt. eigenvalues -- 1.82091 1.88243 1.90359 1.98653 2.01087 Alpha virt. eigenvalues -- 2.04078 2.07674 2.09848 2.15933 2.17384 Alpha virt. eigenvalues -- 2.21186 2.22106 2.25546 2.41974 2.48143 Alpha virt. eigenvalues -- 2.51472 2.52145 2.58950 2.69728 2.85191 Alpha virt. eigenvalues -- 3.03817 3.88533 3.90639 4.00064 4.20335 Alpha virt. eigenvalues -- 4.24662 4.37540 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.609877 0.321014 -0.016603 0.356484 -0.025201 -0.029303 2 N 0.321014 6.936906 0.292954 -0.077315 0.005653 -0.003728 3 H -0.016603 0.292954 0.410002 -0.007220 -0.000205 0.009682 4 N 0.356484 -0.077315 -0.007220 6.924640 0.314843 0.255580 5 H -0.025201 0.005653 -0.000205 0.314843 0.362818 -0.029764 6 C -0.029303 -0.003728 0.009682 0.255580 -0.029764 4.992533 7 H -0.002540 0.003505 0.000234 -0.047119 0.002073 0.375864 8 H 0.002839 0.000369 -0.000166 -0.022834 -0.005227 0.378322 9 H -0.003043 0.000620 0.003879 -0.045220 0.002673 0.373265 10 C -0.042611 0.306425 -0.034307 0.004270 -0.000142 -0.000169 11 H -0.003960 -0.039239 0.003559 0.000102 0.000002 -0.000007 12 H 0.006507 -0.035081 -0.003066 -0.000062 0.000001 -0.000056 13 H -0.003099 -0.044206 0.001606 0.000017 -0.000002 0.000024 14 S 0.461975 -0.098473 0.004956 -0.098396 0.014323 0.006636 7 8 9 10 11 12 1 C -0.002540 0.002839 -0.003043 -0.042611 -0.003960 0.006507 2 N 0.003505 0.000369 0.000620 0.306425 -0.039239 -0.035081 3 H 0.000234 -0.000166 0.003879 -0.034307 0.003559 -0.003066 4 N -0.047119 -0.022834 -0.045220 0.004270 0.000102 -0.000062 5 H 0.002073 -0.005227 0.002673 -0.000142 0.000002 0.000001 6 C 0.375864 0.378322 0.373265 -0.000169 -0.000007 -0.000056 7 H 0.570538 -0.024132 -0.050034 -0.000024 -0.000027 0.000003 8 H -0.024132 0.510275 -0.025952 -0.000003 0.000000 0.000000 9 H -0.050034 -0.025952 0.578157 0.000018 0.000007 0.000020 10 C -0.000024 -0.000003 0.000018 4.920986 0.386356 0.361574 11 H -0.000027 0.000000 0.000007 0.386356 0.516365 -0.026411 12 H 0.000003 0.000000 0.000020 0.361574 -0.026411 0.584058 13 H 0.000013 0.000000 -0.000031 0.384884 -0.037514 -0.032664 14 S 0.000240 -0.000320 -0.000052 -0.001956 0.007716 0.002035 13 14 1 C -0.003099 0.461975 2 N -0.044206 -0.098473 3 H 0.001606 0.004956 4 N 0.000017 -0.098396 5 H -0.000002 0.014323 6 C 0.000024 0.006636 7 H 0.000013 0.000240 8 H 0.000000 -0.000320 9 H -0.000031 -0.000052 10 C 0.384884 -0.001956 11 H -0.037514 0.007716 12 H -0.032664 0.002035 13 H 0.548968 0.005317 14 S 0.005317 16.051971 Mulliken atomic charges: 1 1 C 0.367662 2 N -0.569405 3 H 0.334697 4 N -0.557769 5 H 0.358155 6 C -0.328878 7 H 0.171406 8 H 0.186829 9 H 0.165695 10 C -0.285300 11 H 0.193052 12 H 0.143142 13 H 0.176688 14 S -0.355973 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.367662 2 N -0.234708 3 H 0.000000 4 N -0.199614 5 H 0.000000 6 C 0.195051 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.227582 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 S -0.355973 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.188488 2 N -0.715084 3 H 0.155912 4 N -0.782113 5 H 0.197436 6 C 0.374244 7 H -0.044014 8 H 0.017643 9 H -0.046949 10 C 0.368483 11 H 0.007103 12 H -0.018922 13 H -0.031058 14 S -0.671169 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.188488 2 N -0.559172 3 H 0.000000 4 N -0.584678 5 H 0.000000 6 C 0.300924 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.325605 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 S -0.671169 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 833.8668 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.6145 Y= 3.9478 Z= -0.1120 Tot= 6.0739 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6817 YY= -42.7754 ZZ= -46.6801 XY= -5.2460 XZ= 0.0419 YZ= -0.4411 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3640 YY= 0.2704 ZZ= -3.6344 XY= -5.2460 XZ= 0.0419 YZ= -0.4411 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.1036 YYY= 16.3793 ZZZ= -0.1334 XYY= 9.2439 XXY= 4.1280 XXZ= 0.6836 XZZ= 2.1249 YZZ= 3.4205 YYZ= -0.8331 XYZ= -0.4196 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -594.0213 YYYY= -407.4805 ZZZZ= -64.7682 XXXY= -21.7276 XXXZ= -0.1174 YYYX= -18.0321 YYYZ= -0.4034 ZZZX= 0.5726 ZZZY= -0.4158 XXYY= -163.2476 XXZZ= -118.3992 YYZZ= -85.1888 XXYZ= -0.4823 YYXZ= -0.9830 ZZXY= -2.3865 N-N= 2.981645516776D+02 E-N=-2.073503863819D+03 KE= 6.232499524000D+02 Exact polarizability: 80.099 7.426 73.856 -0.426 -0.279 38.573 Approx polarizability: 113.611 20.664 111.086 -1.639 -0.180 54.847 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003276627 -0.000227787 -0.000140031 2 7 -0.001024917 0.000619067 -0.000082586 3 1 0.000221817 -0.000059287 0.000103833 4 7 -0.002758089 0.000365047 0.000225607 5 1 0.000245525 -0.000163540 -0.000054001 6 6 0.000802596 0.000554480 0.000012180 7 1 -0.000022139 -0.000220951 -0.000063031 8 1 -0.000099676 0.000182998 -0.000030623 9 1 -0.000006663 -0.000219446 0.000027629 10 6 0.000969020 -0.000307301 0.000043652 11 1 -0.000054116 -0.000066080 0.000120665 12 1 0.000056917 0.000081360 -0.000023237 13 1 -0.000109615 -0.000000975 -0.000160390 14 16 -0.001497287 -0.000537585 0.000020333 ------------------------------------------------------------------- Cartesian Forces: Max 0.003276627 RMS 0.000770404 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. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 298.1645516776 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 The nuclear repulsion energy is now 298.1645516776 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -626.831774913 A.U. after 10 cycles Convg = 0.5987D-08 -V/T = 2.0057 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 110 NOA= 28 NOB= 28 NVA= 82 NVB= 82 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.17D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 64.40 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.80205 -14.37539 -14.36780 -10.29203 -10.24344 Alpha occ. eigenvalues -- -10.22446 -7.86446 -5.83021 -5.82364 -5.82065 Alpha occ. eigenvalues -- -0.98765 -0.91245 -0.75974 -0.70843 -0.67726 Alpha occ. eigenvalues -- -0.58672 -0.55804 -0.49713 -0.47137 -0.46035 Alpha occ. eigenvalues -- -0.44397 -0.42595 -0.40382 -0.36104 -0.34738 Alpha occ. eigenvalues -- -0.25696 -0.20081 -0.19291 Alpha virt. eigenvalues -- 0.01317 0.05307 0.08049 0.10781 0.12287 Alpha virt. eigenvalues -- 0.13155 0.14787 0.15285 0.16238 0.17639 Alpha virt. eigenvalues -- 0.19234 0.20918 0.29255 0.31618 0.35381 Alpha virt. eigenvalues -- 0.42685 0.43112 0.45685 0.49253 0.51591 Alpha virt. eigenvalues -- 0.53533 0.54928 0.56575 0.56580 0.62229 Alpha virt. eigenvalues -- 0.69447 0.73594 0.74250 0.77378 0.78407 Alpha virt. eigenvalues -- 0.79445 0.83679 0.84063 0.85621 0.86801 Alpha virt. eigenvalues -- 0.87618 0.88586 0.91203 0.92449 0.93298 Alpha virt. eigenvalues -- 0.95652 0.97004 0.98879 1.02627 1.06040 Alpha virt. eigenvalues -- 1.12081 1.23293 1.29310 1.33795 1.40204 Alpha virt. eigenvalues -- 1.42063 1.46140 1.53529 1.55132 1.61082 Alpha virt. eigenvalues -- 1.81779 1.88141 1.90277 1.98625 2.00798 Alpha virt. eigenvalues -- 2.03759 2.07531 2.09683 2.15780 2.17270 Alpha virt. eigenvalues -- 2.20932 2.22051 2.25330 2.41900 2.48090 Alpha virt. eigenvalues -- 2.51355 2.52022 2.58741 2.69675 2.85177 Alpha virt. eigenvalues -- 3.03770 3.88407 3.90584 4.00367 4.20216 Alpha virt. eigenvalues -- 4.24352 4.37508 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.628092 0.310360 -0.016002 0.348574 -0.023652 -0.028438 2 N 0.310360 6.956456 0.289747 -0.079130 0.005743 -0.003462 3 H -0.016002 0.289747 0.422156 -0.007040 -0.000236 0.009268 4 N 0.348574 -0.079130 -0.007040 6.934689 0.313719 0.257995 5 H -0.023652 0.005743 -0.000236 0.313719 0.359604 -0.030027 6 C -0.028438 -0.003462 0.009268 0.257995 -0.030027 4.988904 7 H -0.002341 0.003553 0.000317 -0.047612 0.002077 0.373902 8 H 0.002674 0.000376 -0.000158 -0.022670 -0.005199 0.377978 9 H -0.002848 0.000576 0.003905 -0.045972 0.002673 0.371129 10 C -0.042234 0.304723 -0.035016 0.004338 -0.000142 -0.000190 11 H -0.003716 -0.039175 0.003630 0.000104 0.000001 -0.000008 12 H 0.006841 -0.036106 -0.002987 -0.000060 0.000001 -0.000062 13 H -0.002912 -0.044246 0.001624 0.000016 -0.000002 0.000025 14 S 0.467209 -0.099002 0.004968 -0.098644 0.014746 0.006666 7 8 9 10 11 12 1 C -0.002341 0.002674 -0.002848 -0.042234 -0.003716 0.006841 2 N 0.003553 0.000376 0.000576 0.304723 -0.039175 -0.036106 3 H 0.000317 -0.000158 0.003905 -0.035016 0.003630 -0.002987 4 N -0.047612 -0.022670 -0.045972 0.004338 0.000104 -0.000060 5 H 0.002077 -0.005199 0.002673 -0.000142 0.000001 0.000001 6 C 0.373902 0.377978 0.371129 -0.000190 -0.000008 -0.000062 7 H 0.582802 -0.024759 -0.052487 -0.000028 -0.000026 0.000004 8 H -0.024759 0.516744 -0.026791 -0.000003 0.000000 0.000000 9 H -0.052487 -0.026791 0.592609 0.000016 0.000007 0.000022 10 C -0.000028 -0.000003 0.000016 4.924300 0.387098 0.357922 11 H -0.000026 0.000000 0.000007 0.387098 0.508196 -0.026630 12 H 0.000004 0.000000 0.000022 0.357922 -0.026630 0.598871 13 H 0.000014 0.000000 -0.000031 0.386043 -0.036302 -0.033175 14 S 0.000242 -0.000319 -0.000050 -0.001131 0.007775 0.002118 13 14 1 C -0.002912 0.467209 2 N -0.044246 -0.099002 3 H 0.001624 0.004968 4 N 0.000016 -0.098644 5 H -0.000002 0.014746 6 C 0.000025 0.006666 7 H 0.000014 0.000242 8 H 0.000000 -0.000319 9 H -0.000031 -0.000050 10 C 0.386043 -0.001131 11 H -0.036302 0.007775 12 H -0.033175 0.002118 13 H 0.542482 0.005247 14 S 0.005247 16.014203 Mulliken atomic charges: 1 1 C 0.358393 2 N -0.570414 3 H 0.325825 4 N -0.558307 5 H 0.360696 6 C -0.323680 7 H 0.164342 8 H 0.182125 9 H 0.157243 10 C -0.285696 11 H 0.199044 12 H 0.133241 13 H 0.181218 14 S -0.324029 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.358393 2 N -0.244589 3 H 0.000000 4 N -0.197611 5 H 0.000000 6 C 0.180030 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.227807 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 S -0.324029 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.184751 2 N -0.711705 3 H 0.144625 4 N -0.783173 5 H 0.199462 6 C 0.384176 7 H -0.052613 8 H 0.011986 9 H -0.056887 10 C 0.368461 11 H 0.011864 12 H -0.027332 13 H -0.027289 14 S -0.646326 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.184751 2 N -0.567080 3 H 0.000000 4 N -0.583711 5 H 0.000000 6 C 0.286662 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.325703 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 S -0.646326 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 833.9176 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.1929 Y= 3.5556 Z= -0.1086 Tot= 5.4986 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.8093 YY= -42.7491 ZZ= -46.6470 XY= -5.0861 XZ= 0.0426 YZ= -0.4462 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2592 YY= 0.3194 ZZ= -3.5785 XY= -5.0861 XZ= 0.0426 YZ= -0.4462 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 22.9189 YYY= 14.0463 ZZZ= -0.1351 XYY= 8.4965 XXY= 3.0923 XXZ= 0.6982 XZZ= 1.6711 YZZ= 3.1062 YYZ= -0.8422 XYZ= -0.3956 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -598.0838 YYYY= -408.2885 ZZZZ= -64.6478 XXXY= -21.9372 XXXZ= -0.1641 YYYX= -16.2705 YYYZ= -0.4745 ZZZX= 0.5577 ZZZY= -0.4418 XXYY= -163.0805 XXZZ= -118.4654 YYZZ= -85.0178 XXYZ= -0.4821 YYXZ= -0.9193 ZZXY= -2.3637 N-N= 2.981645516776D+02 E-N=-2.073490553898D+03 KE= 6.232558213554D+02 Exact polarizability: 80.286 7.766 74.286 -0.425 -0.286 38.614 Approx polarizability: 114.365 21.962 112.324 -1.635 -0.223 54.933 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000830335 -0.003035886 -0.000020510 2 7 -0.000183128 0.002340721 0.000240080 3 1 0.000009859 -0.000142964 -0.000093105 4 7 0.000263510 0.000858391 0.000027440 5 1 0.000128107 -0.000381250 -0.000025619 6 6 -0.000420297 -0.000711488 0.000042032 7 1 0.000030374 0.000090972 0.000173970 8 1 -0.000025458 -0.000005427 -0.000013361 9 1 0.000033793 0.000144934 -0.000210188 10 6 0.000625303 -0.000769054 -0.000097967 11 1 -0.000123351 -0.000128975 -0.000026469 12 1 0.000118364 0.000357626 0.000035610 13 1 -0.000204431 -0.000084493 -0.000013435 14 16 0.000577689 0.001466892 -0.000018476 ------------------------------------------------------------------- Cartesian Forces: Max 0.003035886 RMS 0.000706589 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. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 298.1645516776 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 The nuclear repulsion energy is now 298.1645516776 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -626.837591284 A.U. after 10 cycles Convg = 0.5912D-08 -V/T = 2.0058 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 110 NOA= 28 NOB= 28 NVA= 82 NVB= 82 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.57D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 64.10 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.80547 -14.37305 -14.37017 -10.29381 -10.24229 Alpha occ. eigenvalues -- -10.21613 -7.86797 -5.83372 -5.82707 -5.82424 Alpha occ. eigenvalues -- -0.98749 -0.91160 -0.75960 -0.70367 -0.67840 Alpha occ. eigenvalues -- -0.58580 -0.55669 -0.49805 -0.46987 -0.45618 Alpha occ. eigenvalues -- -0.43840 -0.42347 -0.39794 -0.35969 -0.35070 Alpha occ. eigenvalues -- -0.25552 -0.20429 -0.19710 Alpha virt. eigenvalues -- 0.01188 0.05740 0.07748 0.11620 0.12264 Alpha virt. eigenvalues -- 0.13339 0.15121 0.15501 0.17094 0.18351 Alpha virt. eigenvalues -- 0.18964 0.21523 0.29028 0.31565 0.35096 Alpha virt. eigenvalues -- 0.42153 0.42812 0.45315 0.49335 0.51901 Alpha virt. eigenvalues -- 0.53557 0.55461 0.56650 0.56866 0.62247 Alpha virt. eigenvalues -- 0.69691 0.73930 0.74509 0.77280 0.78360 Alpha virt. eigenvalues -- 0.79855 0.83707 0.84166 0.85790 0.86952 Alpha virt. eigenvalues -- 0.87815 0.88920 0.91042 0.92252 0.93550 Alpha virt. eigenvalues -- 0.96176 0.97207 0.99259 1.02458 1.06218 Alpha virt. eigenvalues -- 1.11842 1.23389 1.29322 1.33856 1.40455 Alpha virt. eigenvalues -- 1.42142 1.46375 1.53497 1.55191 1.61141 Alpha virt. eigenvalues -- 1.81871 1.88145 1.90762 1.98997 2.00826 Alpha virt. eigenvalues -- 2.03844 2.07782 2.09858 2.15956 2.17621 Alpha virt. eigenvalues -- 2.21039 2.22476 2.25506 2.42178 2.48371 Alpha virt. eigenvalues -- 2.51351 2.52035 2.58811 2.69797 2.85190 Alpha virt. eigenvalues -- 3.03792 3.88350 3.90732 4.00043 4.20339 Alpha virt. eigenvalues -- 4.24790 4.37623 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.610735 0.327242 -0.017862 0.350433 -0.025295 -0.028590 2 N 0.327242 6.931616 0.294049 -0.077162 0.005840 -0.003344 3 H -0.017862 0.294049 0.408810 -0.007333 -0.000228 0.009506 4 N 0.350433 -0.077162 -0.007333 6.937829 0.312929 0.254375 5 H -0.025295 0.005840 -0.000228 0.312929 0.372101 -0.030139 6 C -0.028590 -0.003344 0.009506 0.254375 -0.030139 4.991774 7 H -0.002381 0.003592 0.000160 -0.047151 0.002108 0.376414 8 H 0.002850 0.000384 -0.000143 -0.023271 -0.005541 0.376044 9 H -0.002961 0.000702 0.003632 -0.045264 0.002724 0.374104 10 C -0.042517 0.299507 -0.033209 0.004165 -0.000142 -0.000172 11 H -0.004395 -0.038480 0.003481 0.000095 0.000002 -0.000004 12 H 0.006377 -0.034176 -0.003277 -0.000067 0.000001 -0.000055 13 H -0.003422 -0.043390 0.001564 0.000011 -0.000002 0.000025 14 S 0.460869 -0.097125 0.004853 -0.100032 0.015993 0.006892 7 8 9 10 11 12 1 C -0.002381 0.002850 -0.002961 -0.042517 -0.004395 0.006377 2 N 0.003592 0.000384 0.000702 0.299507 -0.038480 -0.034176 3 H 0.000160 -0.000143 0.003632 -0.033209 0.003481 -0.003277 4 N -0.047151 -0.023271 -0.045264 0.004165 0.000095 -0.000067 5 H 0.002108 -0.005541 0.002724 -0.000142 0.000002 0.000001 6 C 0.376414 0.376044 0.374104 -0.000172 -0.000004 -0.000055 7 H 0.567627 -0.024935 -0.049504 -0.000027 -0.000027 0.000003 8 H -0.024935 0.528556 -0.026862 -0.000003 0.000000 0.000000 9 H -0.049504 -0.026862 0.575392 0.000014 0.000007 0.000019 10 C -0.000027 -0.000003 0.000014 4.925963 0.387154 0.364914 11 H -0.000027 0.000000 0.000007 0.387154 0.509815 -0.025745 12 H 0.000003 0.000000 0.000019 0.364914 -0.025745 0.567890 13 H 0.000013 0.000000 -0.000031 0.385866 -0.036245 -0.031436 14 S 0.000231 -0.000338 -0.000059 -0.001431 0.006887 0.001833 13 14 1 C -0.003422 0.460869 2 N -0.043390 -0.097125 3 H 0.001564 0.004853 4 N 0.000011 -0.100032 5 H -0.000002 0.015993 6 C 0.000025 0.006892 7 H 0.000013 0.000231 8 H 0.000000 -0.000338 9 H -0.000031 -0.000059 10 C 0.385866 -0.001431 11 H -0.036245 0.006887 12 H -0.031436 0.001833 13 H 0.540000 0.004894 14 S 0.004894 16.053917 Mulliken atomic charges: 1 1 C 0.368917 2 N -0.569253 3 H 0.335996 4 N -0.559559 5 H 0.349648 6 C -0.326831 7 H 0.173878 8 H 0.173258 9 H 0.168087 10 C -0.290084 11 H 0.197455 12 H 0.153719 13 H 0.182152 14 S -0.357384 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.368917 2 N -0.233258 3 H 0.000000 4 N -0.209910 5 H 0.000000 6 C 0.188392 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.243243 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 S -0.357384 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.188788 2 N -0.713090 3 H 0.157720 4 N -0.784097 5 H 0.190902 6 C 0.377019 7 H -0.043060 8 H 0.005235 9 H -0.046131 10 C 0.359433 11 H 0.010550 12 H -0.008083 13 H -0.024794 14 S -0.670391 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.188788 2 N -0.555370 3 H 0.000000 4 N -0.593196 5 H 0.000000 6 C 0.293064 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.337106 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 S -0.670391 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 833.8564 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.2657 Y= 4.2669 Z= -0.1113 Tot= 6.0345 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.8863 YY= -42.5905 ZZ= -46.6464 XY= -5.3160 XZ= 0.0471 YZ= -0.4421 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1548 YY= 0.4506 ZZ= -3.6053 XY= -5.3160 XZ= 0.0471 YZ= -0.4421 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 23.0439 YYY= 18.3168 ZZZ= -0.1431 XYY= 8.4238 XXY= 5.1373 XXZ= 0.6497 XZZ= 1.9032 YZZ= 3.6303 YYZ= -0.8186 XYZ= -0.4136 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -599.2904 YYYY= -405.0264 ZZZZ= -64.6471 XXXY= -21.6957 XXXZ= -0.1712 YYYX= -19.6123 YYYZ= -0.3373 ZZZX= 0.6109 ZZZY= -0.4380 XXYY= -162.3521 XXZZ= -118.2576 YYZZ= -85.0633 XXYZ= -0.5166 YYXZ= -0.9795 ZZXY= -2.4913 N-N= 2.981645516776D+02 E-N=-2.073513973848D+03 KE= 6.232518544480D+02 Exact polarizability: 79.980 7.387 73.827 -0.417 -0.280 38.492 Approx polarizability: 113.234 20.596 111.219 -1.603 -0.166 54.737 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000671731 0.002942110 0.000034751 2 7 0.000082165 -0.002280457 -0.000367312 3 1 0.000055929 0.000173919 0.000150787 4 7 -0.000089010 -0.000749188 -0.000074711 5 1 -0.000133704 0.000297450 0.000047722 6 6 0.000223051 0.000551855 0.000030401 7 1 -0.000005245 -0.000029173 -0.000158405 8 1 0.000078023 0.000010575 -0.000025596 9 1 -0.000000564 -0.000072512 0.000172053 10 6 -0.000449505 0.000685909 0.000122144 11 1 0.000060834 0.000123322 0.000077939 12 1 -0.000146586 -0.000294337 -0.000039409 13 1 0.000164825 0.000077910 -0.000003903 14 16 -0.000511943 -0.001437384 0.000033540 ------------------------------------------------------------------- Cartesian Forces: Max 0.002942110 RMS 0.000669002 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. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 298.1645516776 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 The nuclear repulsion energy is now 298.1645516776 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -626.834701500 A.U. after 9 cycles Convg = 0.5016D-08 -V/T = 2.0057 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 110 NOA= 28 NOB= 28 NVA= 82 NVB= 82 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.25D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 64.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.80373 -14.37415 -14.36896 -10.29291 -10.24303 Alpha occ. eigenvalues -- -10.22025 -7.86620 -5.83194 -5.82533 -5.82242 Alpha occ. eigenvalues -- -0.98751 -0.91201 -0.75968 -0.70603 -0.67786 Alpha occ. eigenvalues -- -0.58622 -0.55732 -0.49768 -0.47062 -0.45818 Alpha occ. eigenvalues -- -0.44117 -0.42468 -0.40118 -0.36032 -0.34907 Alpha occ. eigenvalues -- -0.25619 -0.20253 -0.19500 Alpha virt. eigenvalues -- 0.01254 0.05584 0.07890 0.11183 0.12315 Alpha virt. eigenvalues -- 0.13183 0.14970 0.15339 0.16674 0.18022 Alpha virt. eigenvalues -- 0.19081 0.21220 0.29143 0.31595 0.35241 Alpha virt. eigenvalues -- 0.42427 0.42938 0.45499 0.49287 0.51757 Alpha virt. eigenvalues -- 0.53540 0.55182 0.56610 0.56719 0.62235 Alpha virt. eigenvalues -- 0.69575 0.73772 0.74357 0.77380 0.78355 Alpha virt. eigenvalues -- 0.79639 0.83713 0.84116 0.85771 0.86826 Alpha virt. eigenvalues -- 0.87729 0.88744 0.91116 0.92353 0.93384 Alpha virt. eigenvalues -- 0.95915 0.97108 0.99072 1.02540 1.06134 Alpha virt. eigenvalues -- 1.11963 1.23353 1.29300 1.33836 1.40332 Alpha virt. eigenvalues -- 1.42108 1.46261 1.53515 1.55149 1.61114 Alpha virt. eigenvalues -- 1.81824 1.88147 1.90522 1.98808 2.00817 Alpha virt. eigenvalues -- 2.03795 2.07660 2.09767 2.15868 2.17446 Alpha virt. eigenvalues -- 2.20980 2.22265 2.25409 2.42041 2.48236 Alpha virt. eigenvalues -- 2.51355 2.52026 2.58775 2.69738 2.85185 Alpha virt. eigenvalues -- 3.03783 3.88389 3.90656 4.00205 4.20277 Alpha virt. eigenvalues -- 4.24565 4.37563 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.619061 0.318711 -0.016908 0.349829 -0.024435 -0.028534 2 N 0.318711 6.945255 0.292054 -0.078125 0.005796 -0.003455 3 H -0.016908 0.292054 0.414297 -0.007206 -0.000231 0.009462 4 N 0.349829 -0.078125 -0.007206 6.934385 0.313378 0.256688 5 H -0.024435 0.005796 -0.000231 0.313378 0.365900 -0.030137 6 C -0.028534 -0.003455 0.009462 0.256688 -0.030137 4.990195 7 H -0.002503 0.003679 0.000239 -0.048116 0.002116 0.372984 8 H 0.002756 0.000382 -0.000148 -0.022952 -0.005361 0.376974 9 H -0.002762 0.000603 0.003714 -0.044952 0.002669 0.374607 10 C -0.042429 0.301926 -0.034030 0.004245 -0.000141 -0.000179 11 H -0.004146 -0.039452 0.003613 0.000103 0.000001 -0.000006 12 H 0.006609 -0.035176 -0.003182 -0.000064 0.000001 -0.000058 13 H -0.003071 -0.043078 0.001555 0.000011 -0.000002 0.000025 14 S 0.464046 -0.098042 0.004916 -0.099322 0.015343 0.006757 7 8 9 10 11 12 1 C -0.002503 0.002756 -0.002762 -0.042429 -0.004146 0.006609 2 N 0.003679 0.000382 0.000603 0.301926 -0.039452 -0.035176 3 H 0.000239 -0.000148 0.003714 -0.034030 0.003613 -0.003182 4 N -0.048116 -0.022952 -0.044952 0.004245 0.000103 -0.000064 5 H 0.002116 -0.005361 0.002669 -0.000141 0.000001 0.000001 6 C 0.372984 0.376974 0.374607 -0.000179 -0.000006 -0.000058 7 H 0.586614 -0.025625 -0.051085 -0.000029 -0.000027 0.000003 8 H -0.025625 0.522792 -0.026084 -0.000003 0.000000 0.000000 9 H -0.051085 -0.026084 0.573562 0.000015 0.000007 0.000020 10 C -0.000029 -0.000003 0.000015 4.924956 0.385805 0.361319 11 H -0.000027 0.000000 0.000007 0.385805 0.517801 -0.026973 12 H 0.000003 0.000000 0.000020 0.361319 -0.026973 0.584647 13 H 0.000014 0.000000 -0.000031 0.387608 -0.036147 -0.031551 14 S 0.000252 -0.000329 -0.000062 -0.001447 0.007758 0.001969 13 14 1 C -0.003071 0.464046 2 N -0.043078 -0.098042 3 H 0.001555 0.004916 4 N 0.000011 -0.099322 5 H -0.000002 0.015343 6 C 0.000025 0.006757 7 H 0.000014 0.000252 8 H 0.000000 -0.000329 9 H -0.000031 -0.000062 10 C 0.387608 -0.001447 11 H -0.036147 0.007758 12 H -0.031551 0.001969 13 H 0.530665 0.004759 14 S 0.004759 16.034412 Mulliken atomic charges: 1 1 C 0.363775 2 N -0.571078 3 H 0.331856 4 N -0.557905 5 H 0.355104 6 C -0.325322 7 H 0.161484 8 H 0.177595 9 H 0.169779 10 C -0.287617 11 H 0.191662 12 H 0.142435 13 H 0.189243 14 S -0.341012 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.363775 2 N -0.239223 3 H 0.000000 4 N -0.202801 5 H 0.000000 6 C 0.183536 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.235724 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 S -0.341012 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.187116 2 N -0.713524 3 H 0.152070 4 N -0.783098 5 H 0.195158 6 C 0.380871 7 H -0.054339 8 H 0.008488 9 H -0.045455 10 C 0.363457 11 H 0.006550 12 H -0.018508 13 H -0.020140 14 S -0.658645 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.187116 2 N -0.561454 3 H 0.000000 4 N -0.587940 5 H 0.000000 6 C 0.289565 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.331358 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 S -0.658645 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 833.8856 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.2318 Y= 3.9130 Z= -0.2952 Tot= 5.7712 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.8438 YY= -42.6702 ZZ= -46.6485 XY= -5.2029 XZ= 0.0466 YZ= -0.5047 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2104 YY= 0.3840 ZZ= -3.5943 XY= -5.2029 XZ= 0.0466 YZ= -0.5047 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 22.9992 YYY= 16.1716 ZZZ= -0.4964 XYY= 8.4770 XXY= 4.1427 XXZ= -0.0371 XZZ= 1.7585 YZZ= 3.3773 YYZ= -1.1816 XYZ= -0.4220 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -598.6570 YYYY= -406.7550 ZZZZ= -64.6571 XXXY= -21.8060 XXXZ= -0.5782 YYYX= -17.8975 YYYZ= -0.6116 ZZZX= 0.5876 ZZZY= -0.5909 XXYY= -162.6707 XXZZ= -118.3693 YYZZ= -85.0250 XXYZ= -0.9799 YYXZ= -0.7544 ZZXY= -2.4749 N-N= 2.981645516776D+02 E-N=-2.073502257359D+03 KE= 6.232536728305D+02 Exact polarizability: 80.135 7.576 74.039 -0.440 -0.222 38.549 Approx polarizability: 113.798 21.261 111.719 -1.627 -0.092 54.830 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000779 -0.000037440 -0.000381576 2 7 0.000064506 0.000064725 0.000686258 3 1 -0.000023436 -0.000007209 -0.000480845 4 7 0.000035086 0.000067055 0.000774510 5 1 0.000006272 -0.000035424 -0.000507353 6 6 -0.000122916 -0.000098885 -0.000589004 7 1 -0.000059405 0.000190756 0.000190241 8 1 0.000032440 0.000004393 -0.000201563 9 1 0.000060890 -0.000140489 0.000132777 10 6 -0.000010587 -0.000035524 -0.000448886 11 1 -0.000086942 -0.000112111 0.000078245 12 1 0.000008504 0.000055316 -0.000155121 13 1 0.000063651 0.000080223 0.000130406 14 16 0.000031157 0.000004615 0.000771911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000774510 RMS 0.000273154 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. 110 basis functions, 224 primitive gaussians, 110 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 298.1645516776 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 The nuclear repulsion energy is now 298.1645516776 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -626.834537957 A.U. after 9 cycles Convg = 0.5228D-08 -V/T = 2.0057 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 110 NOA= 28 NOB= 28 NVA= 82 NVB= 82 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.07D-16 Conv= 1.00D-12. Inverted reduced A of dimension 37 with in-core refinement. Isotropic polarizability for W= 0.000000 64.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.80374 -14.37426 -14.36902 -10.29294 -10.24272 Alpha occ. eigenvalues -- -10.22033 -7.86620 -5.83194 -5.82533 -5.82242 Alpha occ. eigenvalues -- -0.98758 -0.91207 -0.75961 -0.70606 -0.67778 Alpha occ. eigenvalues -- -0.58631 -0.55739 -0.49750 -0.47055 -0.45841 Alpha occ. eigenvalues -- -0.44118 -0.42444 -0.40086 -0.36042 -0.34904 Alpha occ. eigenvalues -- -0.25630 -0.20255 -0.19498 Alpha virt. eigenvalues -- 0.01251 0.05525 0.07866 0.11217 0.12327 Alpha virt. eigenvalues -- 0.13230 0.15009 0.15378 0.16648 0.17994 Alpha virt. eigenvalues -- 0.19097 0.21207 0.29143 0.31585 0.35234 Alpha virt. eigenvalues -- 0.42423 0.42993 0.45495 0.49301 0.51733 Alpha virt. eigenvalues -- 0.53566 0.55221 0.56593 0.56723 0.62229 Alpha virt. eigenvalues -- 0.69568 0.73758 0.74411 0.77280 0.78410 Alpha virt. eigenvalues -- 0.79661 0.83687 0.84092 0.85690 0.86952 Alpha virt. eigenvalues -- 0.87665 0.88771 0.91126 0.92334 0.93447 Alpha virt. eigenvalues -- 0.95971 0.97044 0.99064 1.02540 1.06121 Alpha virt. eigenvalues -- 1.11959 1.23330 1.29334 1.33815 1.40338 Alpha virt. eigenvalues -- 1.42093 1.46251 1.53516 1.55166 1.61108 Alpha virt. eigenvalues -- 1.81828 1.88139 1.90516 1.98818 2.00809 Alpha virt. eigenvalues -- 2.03807 2.07654 2.09774 2.15870 2.17445 Alpha virt. eigenvalues -- 2.20991 2.22265 2.25419 2.42037 2.48227 Alpha virt. eigenvalues -- 2.51352 2.52028 2.58777 2.69734 2.85181 Alpha virt. eigenvalues -- 3.03779 3.88380 3.90651 4.00206 4.20285 Alpha virt. eigenvalues -- 4.24574 4.37562 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.619548 0.318992 -0.017005 0.349138 -0.024482 -0.028472 2 N 0.318992 6.942544 0.291948 -0.078100 0.005790 -0.003373 3 H -0.017005 0.291948 0.416464 -0.007187 -0.000232 0.009334 4 N 0.349138 -0.078100 -0.007187 6.938110 0.313339 0.255734 5 H -0.024482 0.005790 -0.000232 0.313339 0.365655 -0.030033 6 C -0.028472 -0.003373 0.009334 0.255734 -0.030033 4.990467 7 H -0.002224 0.003472 0.000231 -0.046654 0.002067 0.377242 8 H 0.002766 0.000378 -0.000153 -0.022992 -0.005375 0.377118 9 H -0.003053 0.000679 0.003816 -0.046288 0.002728 0.370584 10 C -0.042310 0.302319 -0.034163 0.004257 -0.000142 -0.000183 11 H -0.003980 -0.038189 0.003494 0.000095 0.000002 -0.000006 12 H 0.006594 -0.035067 -0.003110 -0.000063 0.000001 -0.000059 13 H -0.003278 -0.044550 0.001633 0.000015 -0.000002 0.000026 14 S 0.464174 -0.098116 0.004897 -0.099407 0.015373 0.006801 7 8 9 10 11 12 1 C -0.002224 0.002766 -0.003053 -0.042310 -0.003980 0.006594 2 N 0.003472 0.000378 0.000679 0.302319 -0.038189 -0.035067 3 H 0.000231 -0.000153 0.003816 -0.034163 0.003494 -0.003110 4 N -0.046654 -0.022992 -0.046288 0.004257 0.000095 -0.000063 5 H 0.002067 -0.005375 0.002728 -0.000142 0.000002 0.000001 6 C 0.377242 0.377118 0.370584 -0.000183 -0.000006 -0.000059 7 H 0.563910 -0.024080 -0.050868 -0.000026 -0.000026 0.000003 8 H -0.024080 0.522437 -0.027580 -0.000003 0.000000 0.000000 9 H -0.050868 -0.027580 0.594472 0.000015 0.000007 0.000020 10 C -0.000026 -0.000003 0.000015 4.925020 0.388396 0.361943 11 H -0.000026 0.000000 0.000007 0.388396 0.500310 -0.025425 12 H 0.000003 0.000000 0.000020 0.361943 -0.025425 0.581596 13 H 0.000013 0.000000 -0.000032 0.384174 -0.036377 -0.033065 14 S 0.000221 -0.000327 -0.000047 -0.001155 0.006891 0.001974 13 14 1 C -0.003278 0.464174 2 N -0.044550 -0.098116 3 H 0.001633 0.004897 4 N 0.000015 -0.099407 5 H -0.000002 0.015373 6 C 0.000026 0.006801 7 H 0.000013 0.000221 8 H 0.000000 -0.000327 9 H -0.000032 -0.000047 10 C 0.384174 -0.001155 11 H -0.036377 0.006891 12 H -0.033065 0.001974 13 H 0.551992 0.005378 14 S 0.005378 16.033836 Mulliken atomic charges: 1 1 C 0.363589 2 N -0.568728 3 H 0.330031 4 N -0.559998 5 H 0.355313 6 C -0.325180 7 H 0.176715 8 H 0.177811 9 H 0.155545 10 C -0.288143 11 H 0.204808 12 H 0.144656 13 H 0.174073 14 S -0.340493 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.363589 2 N -0.238697 3 H 0.000000 4 N -0.204685 5 H 0.000000 6 C 0.184891 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.235394 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 S -0.340493 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.187019 2 N -0.711961 3 H 0.150483 4 N -0.784234 5 H 0.195266 6 C 0.380323 7 H -0.041342 8 H 0.008743 9 H -0.057553 10 C 0.364390 11 H 0.015815 12 H -0.016726 13 H -0.032013 14 S -0.658210 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.187019 2 N -0.561479 3 H 0.000000 4 N -0.588968 5 H 0.000000 6 C 0.290171 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.331467 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 S -0.658210 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 833.8853 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.2278 Y= 3.9103 Z= 0.0752 Tot= 5.7593 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.8514 YY= -42.6650 ZZ= -46.6457 XY= -5.2005 XZ= 0.0427 YZ= -0.3834 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2026 YY= 0.3890 ZZ= -3.5917 XY= -5.2005 XZ= 0.0427 YZ= -0.3834 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 22.9693 YYY= 16.2049 ZZZ= 0.2182 XYY= 8.4412 XXY= 4.0859 XXZ= 1.3852 XZZ= 1.8168 YZZ= 3.3588 YYZ= -0.4786 XYZ= -0.3880 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -598.7089 YYYY= -406.4894 ZZZZ= -64.6414 XXXY= -21.8298 XXXZ= 0.2407 YYYX= -18.0011 YYYZ= -0.1981 ZZZX= 0.5795 ZZZY= -0.2885 XXYY= -162.7503 XXZZ= -118.3576 YYZZ= -85.0550 XXYZ= -0.0180 YYXZ= -1.1465 ZZXY= -2.3800 N-N= 2.981645516776D+02 E-N=-2.073502759965D+03 KE= 6.232540126572D+02 Exact polarizability: 80.124 7.584 74.044 -0.401 -0.344 38.557 Approx polarizability: 113.784 21.296 111.750 -1.610 -0.298 54.841 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000155721 -0.000067198 0.000394029 2 7 -0.000147700 0.000000696 -0.000815493 3 1 0.000075172 0.000013946 0.000540266 4 7 0.000124876 0.000046521 -0.000820558 5 1 -0.000015486 -0.000029552 0.000528651 6 6 -0.000068665 -0.000069618 0.000658050 7 1 0.000082823 -0.000133670 -0.000160446 8 1 0.000018614 0.000009779 0.000163308 9 1 -0.000030020 0.000205799 -0.000181986 10 6 0.000204392 -0.000020108 0.000478051 11 1 0.000019534 0.000108117 -0.000015882 12 1 -0.000041227 -0.000031481 0.000151016 13 1 -0.000107639 -0.000089772 -0.000162482 14 16 0.000041048 0.000056542 -0.000756524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000820558 RMS 0.000295546 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 7.9866890900D-04 Isotropic polarizability= 64.24 Bohr**3. 1 2 3 1 0.801334D+02 2 0.757904D+01 0.740458D+02 3 -0.420713D+00 -0.283114D+00 0.385521D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 7.2096089486D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 35 D= 1.3523978900D-03 Max difference in off-diagonal hyperpolarizabilities= 6.3181628728D-02 YYX Final packed hyperpolarizability: K= 1 block: 1 1 0.241718D+02 K= 2 block: 1 2 1 0.808985D+02 2 0.100449D+03 0.121225D+03 K= 3 block: 1 2 3 1 0.294312D+01 2 -0.218760D+01 -0.141672D+01 3 -0.100780D+02 0.323720D+02 -0.204961D+01 Full mass-weighted force constant matrix: Low frequencies --- -13.1109 -10.4173 -3.2096 -0.0045 -0.0040 -0.0034 Low frequencies --- 67.1284 99.3281 149.7087 Diagonal vibrational polarizability: 19.7727631 15.4694100 58.5946585 Diagonal vibrational hyperpolarizability: 36.2655503 31.9737802 -32.5181881 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 -- 67.1062 99.3045 149.6967 Red. masses -- 3.0827 1.1729 1.5019 Frc consts -- 0.0082 0.0068 0.0198 IR Inten -- 2.0828 4.9001 0.1596 Raman Activ -- 0.8705 0.0914 0.2034 Depolar (P) -- 0.7383 0.3008 0.7500 Depolar (U) -- 0.8495 0.4625 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.10 0.01 0.00 -0.03 0.00 0.01 0.04 2 7 -0.01 -0.01 0.06 0.00 0.00 -0.08 0.00 0.00 0.14 3 1 0.04 0.03 0.41 0.01 0.02 0.07 0.01 0.01 0.22 4 7 0.00 -0.01 0.30 0.01 0.00 -0.01 0.00 0.00 -0.07 5 1 0.01 -0.01 0.09 0.00 0.00 0.04 -0.01 0.00 0.01 6 6 0.02 0.02 -0.21 0.00 0.00 0.05 0.01 -0.01 -0.01 7 1 0.23 0.27 -0.37 -0.01 -0.04 0.07 0.25 -0.35 0.22 8 1 0.03 0.02 -0.22 0.01 0.00 0.04 0.03 0.00 -0.50 9 1 -0.17 -0.22 -0.42 0.02 0.03 0.07 -0.24 0.30 0.22 10 6 0.00 -0.01 -0.01 -0.01 -0.02 0.06 -0.01 -0.02 -0.11 11 1 -0.01 0.15 0.07 0.21 0.37 0.42 -0.10 0.15 -0.09 12 1 0.01 0.01 -0.21 0.03 0.04 -0.47 -0.03 0.01 -0.33 13 1 -0.01 -0.17 0.03 -0.27 -0.46 0.31 0.10 -0.23 -0.12 14 16 -0.01 0.00 -0.09 0.00 0.01 -0.01 0.00 0.01 0.01 4 5 6 A A A Frequencies -- 180.4019 231.2119 275.1539 Red. masses -- 1.5599 2.9264 4.0749 Frc consts -- 0.0299 0.0922 0.1818 IR Inten -- 22.1765 1.0357 6.8007 Raman Activ -- 1.8156 1.3076 1.0836 Depolar (P) -- 0.7500 0.7293 0.4352 Depolar (U) -- 0.8571 0.8435 0.6065 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 -0.04 -0.09 0.00 -0.09 0.10 0.01 2 7 0.02 0.01 0.18 0.06 -0.07 0.03 -0.12 0.10 0.01 3 1 -0.04 -0.03 -0.25 0.14 -0.16 0.04 -0.06 0.06 0.17 4 7 0.00 0.01 -0.08 -0.01 -0.02 -0.02 -0.10 0.07 -0.01 5 1 0.00 0.00 -0.24 0.11 0.00 0.03 -0.23 0.05 -0.08 6 6 0.00 0.00 -0.02 -0.16 0.18 0.00 0.07 -0.17 0.00 7 1 -0.30 0.28 -0.21 -0.28 0.16 0.01 0.18 -0.13 -0.03 8 1 -0.03 -0.03 0.49 -0.05 0.35 -0.01 -0.08 -0.39 0.08 9 1 0.30 -0.26 -0.20 -0.29 0.20 0.01 0.28 -0.22 -0.03 10 6 0.00 -0.03 -0.06 0.18 0.18 -0.01 -0.07 0.26 -0.01 11 1 -0.04 0.15 0.00 0.11 0.41 0.05 -0.11 0.43 0.04 12 1 -0.04 0.00 -0.29 0.41 0.17 -0.14 0.08 0.26 -0.12 13 1 0.07 -0.27 -0.04 0.12 0.19 0.02 -0.10 0.25 0.01 14 16 0.00 0.01 0.00 -0.02 -0.10 0.00 0.13 -0.15 0.00 7 8 9 A A A Frequencies -- 334.9181 439.3937 472.3551 Red. masses -- 1.1378 2.4149 1.3730 Frc consts -- 0.0752 0.2747 0.1805 IR Inten -- 110.2198 19.9747 25.8523 Raman Activ -- 0.9017 5.0797 3.7208 Depolar (P) -- 0.6435 0.3796 0.2903 Depolar (U) -- 0.7831 0.5503 0.4499 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 0.00 0.07 0.01 0.00 -0.03 0.03 2 7 -0.02 -0.03 -0.02 0.06 0.09 0.02 -0.03 -0.03 0.03 3 1 0.08 0.07 0.90 0.03 0.09 -0.11 -0.07 -0.07 -0.31 4 7 0.02 -0.01 -0.08 -0.09 -0.11 -0.03 0.05 0.03 -0.05 5 1 0.01 0.00 0.24 -0.19 -0.10 0.77 0.06 0.06 0.89 6 6 0.00 0.01 0.00 -0.20 -0.06 -0.02 0.10 0.02 -0.01 7 1 -0.11 0.11 -0.06 -0.24 0.01 -0.05 0.15 0.08 -0.04 8 1 0.00 0.01 0.22 -0.12 0.05 -0.02 0.07 -0.03 -0.02 9 1 0.11 -0.10 -0.07 -0.30 -0.11 -0.06 0.12 -0.04 -0.04 10 6 -0.01 0.00 -0.01 0.01 -0.04 0.01 -0.02 0.03 0.01 11 1 -0.08 -0.01 -0.06 0.07 -0.12 0.02 -0.02 0.07 0.03 12 1 0.01 -0.01 0.01 -0.13 -0.03 0.01 0.05 0.03 0.01 13 1 0.05 0.04 -0.05 0.02 -0.11 0.02 -0.04 0.06 0.02 14 16 -0.01 0.01 0.02 0.11 0.03 -0.02 -0.05 -0.02 -0.02 10 11 12 A A A Frequencies -- 571.0499 637.8902 740.9140 Red. masses -- 4.0437 10.1154 4.0320 Frc consts -- 0.7769 2.4251 1.3041 IR Inten -- 10.3027 8.3408 5.7347 Raman Activ -- 1.9880 1.7816 10.9840 Depolar (P) -- 0.7337 0.6335 0.1439 Depolar (U) -- 0.8464 0.7756 0.2517 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.13 0.01 0.01 -0.01 0.82 0.14 0.06 0.03 2 7 0.19 0.16 -0.03 -0.02 -0.03 -0.24 0.08 0.23 -0.01 3 1 0.27 0.12 0.20 0.06 -0.08 -0.02 0.00 0.35 0.04 4 7 -0.11 0.18 -0.01 -0.02 0.01 -0.21 0.16 -0.21 -0.02 5 1 -0.13 0.19 0.13 0.00 0.01 -0.33 0.09 -0.23 -0.12 6 6 0.03 0.02 0.00 -0.03 -0.01 -0.03 0.05 0.00 0.00 7 1 0.19 0.02 0.01 -0.16 -0.08 0.01 -0.26 0.01 -0.01 8 1 -0.12 -0.20 0.00 -0.03 -0.01 0.09 0.30 0.38 0.04 9 1 0.20 0.00 0.00 0.10 0.06 0.04 -0.24 0.05 0.01 10 6 0.16 -0.14 0.00 0.01 -0.01 -0.02 -0.16 0.12 0.00 11 1 0.31 -0.38 0.00 0.10 -0.07 0.01 -0.05 -0.05 -0.01 12 1 -0.24 -0.11 0.00 0.03 -0.02 0.06 -0.42 0.15 0.00 13 1 0.21 -0.35 0.02 -0.10 0.06 0.02 -0.10 -0.04 0.01 14 16 -0.10 -0.13 0.00 0.02 0.02 -0.09 -0.10 -0.10 0.00 13 14 15 A A A Frequencies -- 1051.2979 1069.3876 1156.0863 Red. masses -- 2.9502 1.8935 1.2666 Frc consts -- 1.9211 1.2758 0.9974 IR Inten -- 2.1063 48.4301 0.2590 Raman Activ -- 1.4093 0.5485 4.0327 Depolar (P) -- 0.7299 0.7160 0.7493 Depolar (U) -- 0.8439 0.8345 0.8567 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.04 0.00 0.11 0.14 0.00 0.01 0.00 0.00 2 7 0.07 -0.01 0.00 -0.10 0.02 0.00 0.00 0.00 0.00 3 1 -0.03 0.13 -0.02 -0.33 0.29 -0.05 0.01 0.00 0.00 4 7 0.12 0.15 0.02 0.03 0.03 0.00 0.01 0.01 -0.06 5 1 0.37 0.20 0.06 -0.24 -0.01 0.00 -0.02 0.00 -0.13 6 6 -0.24 -0.09 -0.02 -0.01 -0.06 0.00 -0.01 -0.01 0.14 7 1 0.09 -0.15 0.04 -0.21 -0.02 -0.03 0.44 0.46 -0.16 8 1 -0.53 -0.50 -0.04 0.14 0.16 0.02 0.01 0.01 -0.27 9 1 0.14 -0.12 -0.02 -0.21 -0.02 0.01 -0.43 -0.45 -0.26 10 6 -0.09 0.03 0.00 0.09 -0.13 0.01 0.00 0.00 0.00 11 1 -0.12 0.09 0.00 -0.14 0.26 0.03 -0.01 0.00 0.00 12 1 0.01 0.03 -0.01 0.60 -0.17 -0.03 0.00 0.00 -0.01 13 1 -0.07 0.08 -0.02 0.08 0.21 -0.06 0.01 0.00 0.00 14 16 -0.03 -0.02 0.00 -0.03 -0.03 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 1162.3827 1186.1284 1218.7252 Red. masses -- 1.2751 1.7990 2.3856 Frc consts -- 1.0151 1.4913 2.0877 IR Inten -- 4.2117 3.7405 14.4470 Raman Activ -- 3.2460 4.8879 4.5593 Depolar (P) -- 0.6939 0.3635 0.4462 Depolar (U) -- 0.8193 0.5332 0.6171 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.01 -0.01 0.03 0.00 0.00 2 7 -0.01 0.01 0.06 -0.09 -0.05 0.00 0.20 -0.10 0.00 3 1 0.02 -0.02 0.09 0.02 -0.20 -0.01 0.29 -0.21 -0.01 4 7 0.01 0.01 0.00 0.08 0.11 0.01 -0.08 0.12 0.01 5 1 0.00 0.01 -0.02 -0.02 0.11 0.02 -0.36 0.08 0.03 6 6 0.00 -0.01 0.00 -0.02 -0.14 -0.01 0.07 -0.08 -0.01 7 1 -0.01 0.00 -0.01 -0.35 -0.04 -0.08 -0.34 0.01 -0.07 8 1 0.01 0.01 0.01 0.26 0.27 0.03 0.32 0.31 0.03 9 1 -0.04 -0.01 0.00 -0.34 -0.03 0.04 -0.31 0.04 0.05 10 6 0.01 -0.01 -0.14 0.08 0.09 0.00 -0.18 -0.01 0.00 11 1 0.56 -0.11 0.22 0.22 -0.32 -0.09 -0.22 0.20 0.06 12 1 0.11 -0.07 0.29 -0.42 0.13 0.00 0.18 -0.04 0.00 13 1 -0.65 0.21 0.18 0.14 -0.34 0.07 -0.14 0.21 -0.06 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 1287.5734 1380.8895 1477.7790 Red. masses -- 2.1810 2.0831 1.1732 Frc consts -- 2.1303 2.3403 1.5096 IR Inten -- 175.7787 109.4307 10.4623 Raman Activ -- 2.7004 2.2957 9.2369 Depolar (P) -- 0.4016 0.7041 0.5801 Depolar (U) -- 0.5730 0.8263 0.7343 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.11 0.00 -0.10 0.22 0.00 0.00 -0.01 0.00 2 7 -0.02 -0.13 0.01 -0.01 -0.04 0.00 0.00 0.00 0.00 3 1 -0.03 -0.13 -0.03 0.43 -0.60 -0.03 0.09 -0.11 -0.01 4 7 -0.07 -0.04 0.00 0.13 -0.05 0.00 0.04 0.01 0.00 5 1 -0.76 -0.15 -0.02 0.10 -0.05 -0.02 -0.32 -0.05 0.00 6 6 0.01 0.11 0.00 -0.09 -0.02 -0.01 -0.05 -0.01 -0.01 7 1 0.12 -0.01 0.07 0.28 0.00 0.01 0.22 -0.01 0.01 8 1 -0.19 -0.18 -0.01 0.05 0.18 0.01 0.10 0.20 0.03 9 1 0.15 0.02 -0.04 0.29 -0.01 0.01 0.20 0.00 0.02 10 6 0.00 0.09 -0.01 -0.07 -0.01 0.01 0.08 -0.05 -0.01 11 1 0.16 -0.24 -0.05 0.06 -0.08 0.07 -0.29 0.43 -0.04 12 1 -0.16 0.09 0.02 0.32 -0.06 -0.01 -0.56 0.01 0.11 13 1 0.03 -0.23 0.05 0.11 -0.04 -0.08 -0.23 0.24 0.09 14 16 -0.02 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 1494.5128 1499.5111 1515.9558 Red. masses -- 1.2022 1.0513 1.0470 Frc consts -- 1.5820 1.3928 1.4176 IR Inten -- 0.6778 10.3846 8.1103 Raman Activ -- 15.0403 19.9109 25.0035 Depolar (P) -- 0.5849 0.6865 0.7348 Depolar (U) -- 0.7381 0.8141 0.8472 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.00 -0.01 0.02 0.00 -0.01 0.00 0.00 2 7 0.02 -0.03 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 3 1 -0.24 0.30 0.00 -0.01 0.01 0.00 0.01 -0.02 -0.03 4 7 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 5 1 0.11 0.03 0.01 0.08 0.01 0.00 -0.02 0.00 -0.01 6 6 -0.06 -0.06 -0.01 0.01 0.01 0.00 0.01 0.02 -0.05 7 1 0.48 0.17 -0.13 -0.08 0.00 0.00 0.40 -0.22 0.13 8 1 0.28 0.43 0.15 -0.04 -0.07 -0.03 -0.07 -0.08 0.69 9 1 0.30 0.19 0.21 -0.05 -0.01 -0.01 -0.52 0.06 -0.03 10 6 -0.01 0.04 -0.01 -0.01 0.01 -0.05 0.00 0.00 0.00 11 1 0.04 -0.11 -0.05 -0.08 0.41 0.11 0.00 0.02 0.02 12 1 0.14 0.01 0.07 0.02 -0.08 0.71 0.00 0.00 0.01 13 1 0.01 -0.19 0.03 0.17 -0.50 -0.01 0.02 0.00 -0.01 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1533.0656 1546.9202 1556.6771 Red. masses -- 1.1859 1.1606 1.3149 Frc consts -- 1.6421 1.6363 1.8773 IR Inten -- 9.8104 42.4175 198.3499 Raman Activ -- 5.0495 7.5165 11.2342 Depolar (P) -- 0.7497 0.7477 0.6501 Depolar (U) -- 0.8570 0.8556 0.7879 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.00 0.04 0.07 0.00 0.08 0.06 0.00 2 7 -0.02 0.04 0.00 -0.01 -0.03 0.00 -0.02 -0.04 0.00 3 1 -0.01 0.02 0.01 0.03 -0.10 -0.01 0.01 -0.08 -0.01 4 7 0.03 0.02 0.00 -0.04 -0.03 0.00 -0.11 -0.01 0.00 5 1 -0.35 -0.04 0.00 0.29 0.02 0.00 0.55 0.10 0.01 6 6 -0.03 0.00 0.00 0.03 -0.04 0.00 0.01 0.02 0.01 7 1 0.07 -0.01 0.01 -0.02 0.44 -0.29 0.01 -0.35 0.22 8 1 0.03 0.08 -0.01 -0.12 -0.24 0.05 0.18 0.25 -0.01 9 1 0.11 -0.01 0.00 -0.15 0.42 0.33 0.06 -0.35 -0.26 10 6 -0.06 -0.02 -0.01 0.01 -0.02 0.00 0.01 -0.02 0.00 11 1 0.47 0.12 0.43 0.12 0.16 0.16 0.13 0.14 0.15 12 1 -0.06 -0.01 0.01 -0.29 0.02 -0.04 -0.26 0.02 -0.03 13 1 0.51 0.17 -0.35 0.11 0.23 -0.10 0.13 0.18 -0.10 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1593.7428 3016.0348 3059.4746 Red. masses -- 2.0634 1.0395 1.0356 Frc consts -- 3.0879 5.5713 5.7112 IR Inten -- 255.1145 54.5683 41.3594 Raman Activ -- 9.6789 153.3036 136.7574 Depolar (P) -- 0.7500 0.0387 0.0383 Depolar (U) -- 0.8571 0.0746 0.0737 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.12 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 7 0.10 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.55 0.64 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 4 7 0.09 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.04 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 6 6 0.00 0.02 0.00 -0.02 -0.05 0.00 0.00 0.00 0.00 7 1 -0.09 -0.09 0.07 -0.02 0.32 0.53 0.00 0.01 0.01 8 1 -0.07 -0.09 -0.05 0.21 -0.15 0.01 0.00 0.00 0.00 9 1 -0.03 -0.10 -0.09 0.04 0.44 -0.59 0.00 -0.01 0.01 10 6 -0.01 0.02 -0.01 0.00 0.00 0.00 0.04 -0.02 0.02 11 1 0.14 0.04 0.09 0.00 0.00 0.00 -0.22 -0.15 0.32 12 1 -0.28 0.06 -0.05 0.00 0.00 0.00 0.05 0.51 0.06 13 1 0.03 0.15 -0.05 0.00 0.00 0.00 -0.34 -0.15 -0.65 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 3060.9319 3127.1563 3154.1878 Red. masses -- 1.1047 1.1017 1.0963 Frc consts -- 6.0980 6.3479 6.4262 IR Inten -- 39.6695 23.8259 11.3422 Raman Activ -- 75.2635 69.4895 92.8266 Depolar (P) -- 0.7426 0.6302 0.5168 Depolar (U) -- 0.8523 0.7731 0.6814 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 6 6 0.00 0.00 0.09 0.00 0.00 0.00 -0.07 0.06 0.00 7 1 0.03 -0.41 -0.63 0.00 0.00 0.00 0.00 -0.09 -0.16 8 1 -0.04 0.03 0.02 0.00 0.00 0.00 0.79 -0.55 0.01 9 1 0.03 0.41 -0.50 0.00 0.00 0.00 -0.02 -0.08 0.12 10 6 0.00 0.00 0.00 0.01 0.05 0.08 0.00 0.00 0.00 11 1 -0.01 0.00 0.01 0.26 0.19 -0.34 0.02 0.01 -0.03 12 1 0.00 0.01 0.00 -0.06 -0.59 -0.06 0.00 0.03 0.00 13 1 -0.01 0.00 -0.01 -0.30 -0.13 -0.56 0.00 0.00 0.00 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3155.2063 3612.5966 3647.2458 Red. masses -- 1.1046 1.0760 1.0780 Frc consts -- 6.4788 8.2741 8.4489 IR Inten -- 13.2652 13.4926 51.7044 Raman Activ -- 57.6358 100.6411 56.1907 Depolar (P) -- 0.7499 0.2285 0.1870 Depolar (U) -- 0.8571 0.3720 0.3151 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 7 0.00 0.00 0.00 -0.06 -0.04 0.01 0.00 0.00 0.00 3 1 -0.01 -0.01 0.01 0.77 0.62 -0.15 -0.02 -0.02 0.00 4 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.07 0.00 5 1 0.00 0.00 0.00 0.00 0.03 0.00 -0.15 0.98 -0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 8 1 -0.04 0.03 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 9 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 10 6 -0.04 -0.07 0.04 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.42 0.28 -0.60 0.01 0.00 -0.01 0.00 0.00 0.00 12 1 0.07 0.60 0.07 0.00 0.01 0.00 0.00 0.00 0.00 13 1 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 7 and mass 14.00307 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 7 and mass 14.00307 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 16 and mass 31.97207 Molecular mass: 104.04082 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 501.07256 771.120061248.47789 X 0.99549 -0.09485 0.00172 Y 0.09485 0.99549 -0.00122 Z -0.00160 0.00137 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.17286 0.11232 0.06938 Rotational constants (GHZ): 3.60176 2.34042 1.44555 Zero-point vibrational energy 309610.7 (Joules/Mol) 73.99873 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 96.55 142.88 215.38 259.56 332.66 (Kelvin) 395.88 481.87 632.19 679.61 821.61 917.78 1066.01 1512.58 1538.61 1663.35 1672.41 1706.57 1753.47 1852.53 1986.79 2126.19 2150.27 2157.46 2181.12 2205.74 2225.67 2239.71 2293.04 4339.40 4401.90 4403.99 4499.28 4538.17 4539.63 5197.71 5247.57 Zero-point correction= 0.117924 (Hartree/Particle) Thermal correction to Energy= 0.125991 Thermal correction to Enthalpy= 0.126935 Thermal correction to Gibbs Free Energy= 0.085099 Sum of electronic and zero-point Energies= -626.716626 Sum of electronic and thermal Energies= -626.708560 Sum of electronic and thermal Enthalpies= -626.707616 Sum of electronic and thermal Free Energies= -626.749451 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 79.061 26.585 88.051 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.836 Rotational 0.889 2.981 27.669 Vibrational 77.283 20.624 20.546 Vibration 1 0.598 1.970 4.236 Vibration 2 0.604 1.950 3.468 Vibration 3 0.618 1.903 2.676 Vibration 4 0.629 1.866 2.324 Vibration 5 0.653 1.793 1.870 Vibration 6 0.677 1.719 1.564 Vibration 7 0.716 1.606 1.236 Vibration 8 0.799 1.384 0.829 Vibration 9 0.829 1.311 0.731 Vibration 10 0.927 1.094 0.502 Q Log10(Q) Ln(Q) Total Bot 0.719502D-39 -39.142968 -90.130014 Total V=0 0.125434D+16 15.098416 34.765388 Vib (Bot) 0.693782D-52 -52.158777 -120.100022 Vib (Bot) 1 0.307456D+01 0.487783 1.123162 Vib (Bot) 2 0.206693D+01 0.315325 0.726064 Vib (Bot) 3 0.135465D+01 0.131827 0.303543 Vib (Bot) 4 0.111320D+01 0.046572 0.107236 Vib (Bot) 5 0.851400D+00 -0.069867 -0.160874 Vib (Bot) 6 0.700517D+00 -0.154581 -0.355937 Vib (Bot) 7 0.556190D+00 -0.254777 -0.586645 Vib (Bot) 8 0.393621D+00 -0.404922 -0.932367 Vib (Bot) 9 0.356383D+00 -0.448083 -1.031750 Vib (Bot) 10 0.269233D+00 -0.569871 -1.312176 Vib (V=0) 0.120950D+03 2.082607 4.795380 Vib (V=0) 1 0.361495D+01 0.558102 1.285078 Vib (V=0) 2 0.262654D+01 0.419385 0.965669 Vib (V=0) 3 0.194398D+01 0.288692 0.664737 Vib (V=0) 4 0.172033D+01 0.235612 0.542517 Vib (V=0) 5 0.148736D+01 0.172416 0.397003 Vib (V=0) 6 0.136065D+01 0.133747 0.307965 Vib (V=0) 7 0.124790D+01 0.096178 0.221459 Vib (V=0) 8 0.113635D+01 0.055511 0.127819 Vib (V=0) 9 0.111401D+01 0.046889 0.107966 Vib (V=0) 10 0.106788D+01 0.028522 0.065675 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417120D+08 7.620261 17.546299 Rotational 0.248627D+06 5.395548 12.423709 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037816 -0.000083570 0.000018046 2 7 0.000036841 -0.000012157 0.000074269 3 1 0.000000026 0.000015479 -0.000036817 4 7 0.000039199 0.000090578 -0.000003912 5 1 -0.000030406 -0.000013489 -0.000008147 6 6 -0.000056275 -0.000112923 -0.000004069 7 1 0.000022632 0.000013685 -0.000008654 8 1 0.000001505 0.000030590 0.000010665 9 1 0.000025292 0.000024444 0.000010505 10 6 -0.000045522 0.000075197 -0.000039395 11 1 0.000006201 -0.000036630 -0.000013497 12 1 0.000014093 -0.000012141 0.000007370 13 1 -0.000000389 -0.000016624 0.000012076 14 16 0.000024618 0.000037561 -0.000018441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112923 RMS 0.000038239 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000038( 1) -0.000084( 15) 0.000018( 29) 2 N 0.000037( 2) -0.000012( 16) 0.000074( 30) 3 H 0.000000( 3) 0.000015( 17) -0.000037( 31) 4 N 0.000039( 4) 0.000091( 18) -0.000004( 32) 5 H -0.000030( 5) -0.000013( 19) -0.000008( 33) 6 C -0.000056( 6) -0.000113( 20) -0.000004( 34) 7 H 0.000023( 7) 0.000014( 21) -0.000009( 35) 8 H 0.000002( 8) 0.000031( 22) 0.000011( 36) 9 H 0.000025( 9) 0.000024( 23) 0.000011( 37) 10 C -0.000046( 10) 0.000075( 24) -0.000039( 38) 11 H 0.000006( 11) -0.000037( 25) -0.000013( 39) 12 H 0.000014( 12) -0.000012( 26) 0.000007( 40) 13 H 0.000000( 13) -0.000017( 27) 0.000012( 41) 14 S 0.000025( 14) 0.000038( 28) -0.000018( 42) ------------------------------------------------------------------------ Internal Forces: Max 0.000112923 RMS 0.000038239 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 --- 0.00044 0.00068 0.00105 0.00456 0.00631 Eigenvalues --- 0.00844 0.01377 0.01732 0.04480 0.05045 Eigenvalues --- 0.06422 0.06801 0.08837 0.09335 0.09408 Eigenvalues --- 0.10441 0.12091 0.12559 0.12891 0.14708 Eigenvalues --- 0.18839 0.20249 0.20304 0.25146 0.34961 Eigenvalues --- 0.48788 0.61442 0.67583 0.74514 0.77567 Eigenvalues --- 0.80114 0.84531 0.92793 1.05822 1.16113 Eigenvalues --- 1.23819 Angle between quadratic step and forces= 82.30 degrees. Linear search not attempted -- first point. TrRot= -0.000153 0.000685 0.002498 0.818979 0.000844 -0.819182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.40576 -0.00004 0.00000 -0.00016 -0.00031 -0.40607 Y1 0.00284 -0.00008 0.00000 0.00072 0.00149 0.00433 Z1 0.01228 0.00002 0.00000 0.00190 0.00463 0.01690 X2 2.15924 0.00004 0.00000 -0.00069 -0.00080 2.15844 Y2 0.04131 -0.00001 0.00000 0.00108 0.00136 0.04267 Z2 0.05816 0.00007 0.00000 0.00522 0.00644 0.06460 X3 3.05108 0.00000 0.00000 0.00200 0.00211 3.05320 Y3 1.71968 0.00002 0.00000 -0.00283 -0.00285 1.71683 Z3 -0.12091 -0.00004 0.00000 -0.01664 -0.01696 -0.13787 X4 -1.54778 0.00004 0.00000 -0.00035 -0.00042 -1.54820 Y4 2.22035 0.00009 0.00000 -0.00013 0.00047 2.22082 Z4 -0.63887 0.00000 0.00000 -0.00155 0.00047 -0.63840 X5 -3.44748 -0.00003 0.00000 -0.00008 -0.00024 -3.44773 Y5 2.10085 -0.00001 0.00000 -0.00173 -0.00081 2.10004 Z5 -0.75287 -0.00001 0.00000 -0.00552 -0.00233 -0.75520 X6 -0.29522 -0.00006 0.00000 -0.00011 -0.00024 -0.29546 Y6 4.49110 -0.00011 0.00000 -0.00038 -0.00058 4.49052 Z6 -1.52568 0.00000 0.00000 -0.00095 -0.00105 -1.52673 X7 0.89791 0.00002 0.00000 -0.00527 -0.00643 0.89148 Y7 4.12510 0.00001 0.00000 0.00261 0.00114 4.12625 Z7 -3.18627 -0.00001 0.00000 -0.00558 -0.00614 -3.19241 X8 -1.73607 0.00000 0.00000 0.00033 0.00017 -1.73590 Y8 5.86612 0.00003 0.00000 0.00319 0.00296 5.86907 Z8 -2.06355 0.00001 0.00000 0.00681 0.00669 -2.05686 X9 0.87390 0.00003 0.00000 0.00546 0.00636 0.88026 Y9 5.36263 0.00002 0.00000 -0.00526 -0.00478 5.35784 Z9 -0.04511 0.00001 0.00000 -0.00243 -0.00374 -0.04886 X10 3.69166 -0.00005 0.00000 -0.00033 -0.00042 3.69123 Y10 -2.09989 0.00008 0.00000 -0.00050 -0.00004 -2.09994 Z10 0.84979 -0.00004 0.00000 -0.00062 0.00105 0.85083 X11 3.21479 0.00001 0.00000 0.01387 0.01279 3.22758 Y11 -3.76667 -0.00004 0.00000 0.00501 0.00486 -3.76181 Z11 -0.27104 -0.00001 0.00000 -0.01557 -0.01261 -0.28365 X12 5.67659 0.00001 0.00000 0.00046 0.00031 5.67690 Y12 -1.61043 -0.00001 0.00000 0.00772 0.00761 -1.60282 Z12 0.54927 0.00001 0.00000 0.01801 0.01823 0.56749 X13 3.38596 0.00000 0.00000 -0.01393 -0.01297 3.37299 Y13 -2.56262 -0.00002 0.00000 -0.01523 -0.01348 -2.57610 Z13 2.84518 0.00001 0.00000 -0.00632 -0.00417 2.84101 X14 -2.13381 0.00002 0.00000 0.00035 0.00007 -2.13373 Y14 -2.58941 0.00004 0.00000 0.00111 0.00266 -2.58675 Z14 0.69325 -0.00002 0.00000 0.00419 0.00951 0.70276 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.018226 0.001800 NO RMS Displacement 0.006528 0.001200 NO Predicted change in Energy=-6.955555D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C3H8N2S1|PCUSER|17-Dec-2010|0||# B3L YP/6-31G* POP=FULL GFPRINT FREQ=RAMAN||N,N'-Dimethylthiourea||0,1|C,-0 .2147203466,0.0015033448,0.0064972197|N,1.1426184098,0.0218586169,0.03 07759043|H,1.6145644108,0.9100137439,-0.063983208|N,-0.819049426,1.174 9597874,-0.33807358|H,-1.824329861,1.1117218819,-0.3983997688|C,-0.156 2260022,2.3765878763,-0.807357429|H,0.4751528124,2.1829114046,-1.68610 13159|H,-0.918690749,3.1042146769,-1.0919860587|H,0.4624484996,2.83777 95305,-0.0238733538|C,1.953540794,-1.1112162981,0.4496886447|H,1.70119 39207,-1.9932358179,-0.1434290692|H,3.0039226929,-0.8522030029,0.29066 03232|H,1.7917705694,-1.3560800467,1.5056047454|S,-1.1291613659,-1.370 2562962,0.3668513015||Version=x86-Win32-G03RevB.04|State=1-A|HF=-626.8 345509|RMSD=5.834e-009|RMSF=3.824e-005|Dipole=1.2208662,1.8476816,-0.4 850211|DipoleDeriv=1.5329892,-0.1091237,0.0984191,0.3459689,1.7087845, -0.4203016,-0.0762712,-0.4111649,0.3191452,-1.2716816,0.1525331,-0.082 9662,-0.0270878,-0.4372219,0.0698819,0.1310208,0.061415,-0.4289243,0.0 913722,-0.036091,0.001988,-0.0086714,0.0880963,0.0308511,-0.0650758,0. 0046763,0.2740403,-0.472918,0.3371082,-0.0998574,0.101274,-1.3993759,0 .2937642,0.017274,0.2039646,-0.4785694,0.2028162,-0.0540201,0.011155,- 0.0629809,0.1338854,0.0470391,-0.009637,0.0719135,0.2489167,0.2524885, 0.2749855,-0.0966167,0.1237819,0.5431426,-0.077534,-0.0422224,-0.04201 92,0.3460606,-0.0150373,-0.0967369,0.130133,0.0192934,-0.0402237,-0.03 65601,0.0814431,0.0327525,-0.0882052,-0.0192697,0.0984626,-0.039006,0. 0343721,-0.0329705,0.0462027,-0.014196,0.0523428,0.078018,-0.0231718,- 0.1560463,-0.0465437,-0.0400915,-0.0563573,-0.0041964,-0.0842483,-0.05 99959,-0.0749057,0.4633749,-0.134197,0.0593583,-0.2818807,0.3422323,-0 .1010134,0.0427525,-0.0644416,0.2862036,0.0649856,-0.0329267,-0.040273 3,0.0556335,-0.0316471,-0.033947,-0.0327859,-0.0532616,0.0002239,-0.16 14064,0.0033782,0.0087234,-0.098986,0.0391067,0.0259185,0.0385734,0.02 79727,0.0694223,0.0220923,0.0217662,0.0359528,0.0984313,0.0104513,0.02 97515,-0.0437107,0.0504907,-0.1107648,-0.666634,-0.2690921,0.0595339,- 0.2590566,-0.8679026,0.1301435,0.0570835,0.1253551,-0.4406612|Polar=71 .5343366,6.2699519,78.9394798,-0.2131517,-12.0993959,42.2574603|PolarD eriv=3.1844562,1.0026413,-4.4956716,-0.4859013,1.3017517,-0.2868016,-0 .0461057,-1.7469585,0.1378682,0.9869884,0.8444875,-0.6498948,-0.438011 3,1.0516964,1.9815913,1.2249928,2.0625809,-1.1712255,-0.4779489,-1.100 7793,4.7551711,0.0564171,-1.9029183,0.5220446,-5.4054435,-1.3323109,-3 .2829122,-0.2485019,0.0406225,-0.5339387,0.9443772,-0.1011425,-1.35000 91,1.4586304,0.2052679,-0.0858538,5.1857585,2.621484,2.0934461,-0.2506 196,-0.3197527,0.1001075,4.1339937,2.926376,5.8378554,-0.1154776,-0.86 90783,0.2278385,-0.537703,0.1148592,0.1947268,0.7529355,0.7590021,-0.0 711951,-0.5382495,-1.4165503,0.5923801,0.7126586,-0.0676059,1.0164905, 4.4104459,0.5099594,2.2914961,-0.3792111,-0.1464271,0.7558905,-0.30767 55,-0.6062419,-0.4431727,-1.0571485,0.9943271,-0.2659943,-6.2242566,1. 7035452,-2.8534018,-0.7505602,0.9296681,-0.4699427,-0.0254012,-0.00356 46,-0.0265004,-0.3125338,0.1737658,-0.082206,-0.5549689,-0.2550168,0.2 483345,-1.0683141,0.3727931,-0.5136662,-0.3030506,-4.3425747,-0.507777 4,1.5392111,-1.6050339,-4.0308657,-2.4483916,-0.6043238,-2.9788409,-1. 1867115,-0.5621889,-0.9322567,0.7179456,-0.9834025,-1.3656152,-2.97083 66,-2.8272687,2.528554,2.7343895,1.5656336,1.4850916,-2.8561186,-1.022 4238,2.7855186,0.2738551,1.2531812,-0.0390496,-0.1268327,-1.9360954,-0 .0355327,-1.3468592,-0.6552471,-1.106696,2.8808366,2.3694517,-6.961120 9,-3.581482,2.9822361,-3.1704055,-1.0986212,1.1923681,-0.3597782,1.135 0744,-3.1191877,7.0302967,0.8793014,-1.6950654,0.5833214,-0.4126733,0. 8523437,-0.9358705,-1.0787647,2.4424254,-1.7564319,2.6342061,2.96697,3 .0682203,1.2604514,0.890793,1.1868586,0.985644,2.2319279,5.8118234,0.7 256202,2.3943484,0.0866923,0.8270562,1.0114928,3.1104373,1.8339813,2.4 298133,3.1828715,-5.5895316,-0.8336987,0.3928901,0.5418501,0.5963141,0 .7864999,-2.0193397,-1.2423689,3.6666945,0.9701677,0.7989947,2.9157018 ,0.5185392,0.6201018,1.2391963,-1.4459391,2.4120061,-4.1837039,-1.2405 713,-0.4201542,0.2010851,-1.1843484,0.0616739,-0.7159551,-0.7973534,1. 2204021,-5.7469968,0.2514253,-1.8994388,-1.0642125,-0.8666659,0.314318 2,-1.6240392,0.4566786,-2.2955483,-1.926156,11.2185544,0.0201277,0.095 4172,-0.416004,-0.0150165,0.1777593,2.3106763,1.8994614,0.4534952,0.13 83452,-0.4492281,0.0588443,-0.87419,0.0663011,-0.3595564,2.3361308,-0. 0865027,-0.0093636,0.1835695,-0.0768405,0.0502065,1.5301764,-0.5585289 ,-0.2427421,-0.1635259,0.8029613,-1.9445348,-0.8533643,2.2673856,-1.27 541,1.6246579,-0.8512256,1.1930197,1.9130141,-2.1416263,7.5671816,-7.1 858437,-4.6720403,-1.7066516,1.4014085,0.518711,-0.4691938,-2.3441285, -2.795555,-11.2106949,-0.7292152,1.0379176,-0.0548375,0.7061711,-0.578 8368,-0.7823466,-5.2361971,-6.6967216,3.6661042|HyperPolar=71.6842064, 79.9370525,102.7147423,65.4160177,-24.6901559,-15.2590429,-19.9276516, 36.1950509,4.25607,7.5283487|PG=C01 [X(C3H8N2S1)]|NImag=0||0.66452470, -0.01859219,0.58430045,0.02665337,-0.12592409,0.18901844,-0.34655784,0 .01457904,-0.01153095,0.73264220,-0.01944704,-0.13083444,0.01909340,0. 05894810,0.73250162,-0.01883394,0.02075797,-0.05398773,0.05498445,-0.1 3872573,0.09948758,-0.01409815,-0.03650162,0.00444492,-0.14954972,-0.1 5371706,0.00964406,0.15947444,-0.00412495,0.00429673,-0.00163791,-0.15 489964,-0.35859891,0.04652179,0.16155789,0.37423397,0.00736551,-0.0009 2001,-0.00162675,0.00237827,0.03915029,-0.00492643,-0.01052563,-0.0463 0765,0.01163634,-0.17270361,0.07282250,-0.02178866,-0.04811142,0.05352 273,-0.01386812,-0.00029951,0.00211351,-0.00191231,0.82624557,0.088257 09,-0.27208987,0.06540697,0.02514052,0.00099316,0.00059570,0.00066761, -0.00251878,0.00128341,-0.00074010,0.61159005,-0.03246367,0.07545542,- 0.06800131,-0.00639271,0.00495638,0.01053616,0.00046907,0.00048301,-0. 00231146,0.03537944,-0.18766107,0.12103594,-0.01677045,0.00249298,-0.0 0207619,0.00152608,0.00229983,-0.00126623,0.00016772,-0.00016704,0.000 19674,-0.45454355,-0.02060067,-0.02750531,0.47094958,0.03852399,0.0063 7516,-0.00016182,0.00113066,-0.00700660,0.00316907,-0.00019672,-0.0003 2158,-0.00019561,-0.02763547,-0.05928702,0.01876238,0.01763110,0.06606 549,-0.00975419,-0.00491880,-0.00291751,-0.00048573,0.00285313,0.00290 694,0.00030687,-0.00005066,-0.00104225,-0.03385224,0.02048464,-0.00869 731,0.02996028,-0.01823030,0.01678065,0.01565678,0.00409756,-0.0022163 8,-0.00295064,0.00499889,-0.00137487,-0.00075754,0.00260535,-0.0011632 0,-0.14747254,-0.04516518,0.01439773,-0.00324847,-0.02558876,0.0118010 3,0.58572336,0.00046595,-0.03759368,0.01337042,-0.00711081,0.00066357, -0.00030910,0.00006358,0.00145811,0.00030067,-0.06106711,-0.17555990,0 .04509640,0.00103904,-0.00120114,-0.00129683,-0.05028531,0.52341977,-0 .00062946,0.00759938,-0.00686950,0.00253465,-0.00126725,-0.00293637,-0 .00090796,0.00173284,0.00276073,0.02333777,0.05377360,-0.07129139,-0.0 0092620,-0.00437670,-0.00475662,0.01868402,0.01425871,0.54829522,-0.00 195087,0.00346841,-0.00177495,0.00124230,-0.00074477,-0.00017722,0.000 09423,0.00045929,-0.00047389,-0.01238382,-0.00827444,0.01253851,0.0001 5499,-0.00068865,0.00313909,-0.12958911,0.03172526,0.10982257,0.142205 57,-0.00443114,0.00503479,0.00056503,0.00187839,0.00099752,-0.00100877 ,0.00038622,-0.00049034,0.00114916,-0.02241858,-0.00253200,0.02627152, -0.00048414,-0.00157917,0.00315043,0.03325756,-0.06233989,-0.04578830, -0.02646069,0.06786860,0.00454628,-0.00367741,0.00116379,-0.00161972,- 0.00030598,0.00103508,-0.00069402,0.00027274,-0.00198583,0.00742153,0. 01118189,-0.00341192,-0.00067625,-0.00014646,-0.00208907,0.11088847,-0 .04547192,-0.21230212,-0.12719368,0.04356282,0.22810948,-0.00254991,-0 .00220520,0.00099080,-0.00017879,0.00011219,-0.00041618,0.00068611,0.0 0008602,0.00035722,0.01352385,-0.01837962,0.00705573,0.00151920,-0.000 12367,0.00005080,-0.19287617,0.13438516,-0.05234506,-0.01185589,0.0103 4980,-0.00573976,0.20328249,-0.00435138,-0.00044043,0.00081982,-0.0002 8230,0.00029890,-0.00006568,0.00019539,-0.00038127,-0.00016339,0.02126 167,-0.02678181,0.00946755,0.00017159,0.00050251,-0.00005065,0.1232507 4,-0.16500432,0.04573787,0.00464543,-0.00339682,0.00093446,-0.13530777 ,0.18531824,0.00169009,0.00002698,-0.00024304,-0.00002146,-0.00008546, 0.00068800,0.00020525,-0.00038300,-0.00089979,-0.00826514,0.00955270,- 0.00515957,-0.00004354,0.00010250,0.00112481,-0.04799012,0.04611498,-0 .06663567,0.01896660,-0.01817430,0.00921711,0.05323449,-0.05418422,0.0 6746891,-0.00233796,0.00348044,-0.00082365,0.00127596,-0.00019816,0.00 038044,-0.00000767,0.00045099,0.00001428,-0.01275304,-0.01410872,-0.00 366145,0.00056607,-0.00288510,-0.00170537,-0.12508632,-0.04981833,-0.0 9983145,0.01196624,0.00795570,0.01359547,-0.01211890,-0.00956151,-0.01 782897,0.13816312,-0.00569679,0.00398386,-0.00261275,0.00201658,0.0006 5309,-0.00000835,0.00137386,-0.00200370,-0.00084494,-0.02220622,-0.020 49172,-0.01081969,0.00034733,-0.00362489,-0.00196334,-0.04989106,-0.08 612024,-0.07210851,-0.00334652,-0.00180702,-0.00731371,0.01135134,0.01 084962,0.01653202,0.06554858,0.09970469,-0.00077477,0.00081216,0.00074 214,-0.00025052,-0.00018817,-0.00009559,0.00033493,-0.00059426,0.00022 413,0.01015215,0.00461581,0.01667381,0.00109313,0.00158905,-0.00046043 ,-0.10219859,-0.07202990,-0.19014225,-0.01517239,-0.00897024,-0.019485 34,-0.00324315,-0.00286929,-0.00576586,0.10959138,0.07757608,0.1989704 8,-0.03329552,0.02569950,-0.00971215,-0.13399135,0.05764372,-0.0255781 1,0.01096540,-0.01164819,0.00477718,-0.00228579,-0.00357301,0.00023669 ,-0.00018150,0.00106908,-0.00028802,0.00054743,-0.00025234,0.00000741, -0.00010822,0.00021837,-0.00035503,0.00043513,0.00011430,-0.00002492,0 .00002580,0.00033683,0.00026276,0.57588037,0.01840393,0.01187322,-0.00 305702,0.04485517,-0.19040427,0.04280017,0.02012603,-0.01562036,0.0059 4738,-0.00551793,-0.00055205,0.00107063,-0.00038671,0.00130199,0.00016 720,-0.00045452,-0.00088929,0.00031294,0.00023445,-0.00037528,0.000136 28,-0.00002561,0.00021718,0.00002697,0.00008507,0.00006521,0.00002712, 0.05814402,0.54348677,-0.00202559,-0.00525495,-0.00487410,-0.02940997, 0.04857533,-0.07002455,-0.00097473,-0.00140882,-0.00463876,0.00120938, 0.00266640,0.00318971,0.00026301,0.00033732,0.00235052,-0.00019550,-0. 00034950,0.00015270,0.00026153,-0.00038865,-0.00004814,0.00005199,0.00 007585,0.00019847,-0.00022598,0.00059997,-0.00018231,-0.01616253,0.018 73717,0.56824939,0.00423777,0.00259153,0.00083843,0.00189086,0.0208086 1,0.00959595,-0.00195041,0.00202794,0.00036280,-0.00091731,0.00034911, -0.00059289,-0.00002998,0.00001444,-0.00031160,-0.00008356,-0.00020079 ,-0.00005017,0.00002380,0.00004705,0.00000920,-0.00004737,-0.00007170, 0.00000353,0.00006551,-0.00011161,0.00003917,-0.06567313,-0.05764087,- 0.03923997,0.06656932,-0.00533294,-0.00168374,-0.00009187,0.00078006,- 0.03024966,-0.00573426,0.00348912,-0.00246936,-0.00214639,0.00051328,0 .00007779,0.00027651,0.00001787,0.00001143,0.00026594,0.00013983,-0.00 003021,-0.00023301,-0.00000486,0.00001206,-0.00007207,0.00007991,0.000 02768,0.00003916,-0.00004736,0.00015021,0.00005413,-0.05151357,-0.2170 0008,-0.11957028,0.05265113,0.24598286,-0.00044476,-0.00077126,0.00140 236,0.00474154,0.01325100,0.00954929,-0.00133022,0.00185144,-0.0004285 9,0.00009959,0.00041684,-0.00044694,-0.00003113,-0.00017314,-0.0000723 0,-0.00003308,-0.00001277,-0.00002698,0.00001834,0.00011333,-0.0000071 9,-0.00002992,-0.00000879,-0.00002646,0.00004454,-0.00003343,-0.000017 80,-0.03764132,-0.12378114,-0.13780243,0.04292093,0.12716121,0.1423499 6,0.00027859,0.00260447,-0.00016785,-0.02034606,-0.00450915,0.00126587 ,0.00046768,0.00028252,-0.00001464,-0.00139236,0.00019753,-0.00012645, 0.00008799,0.00030430,-0.00015220,-0.00026448,-0.00034229,0.00014932,0 .00008043,0.00003685,-0.00006225,0.00001106,0.00004227,-0.00001858,0.0 0008608,0.00006018,0.00001623,-0.29311267,-0.06073894,0.03759082,-0.00 484850,-0.00175459,0.00121274,0.32275606,-0.00034014,-0.00633492,0.001 17192,0.03693740,0.00272710,-0.00259306,0.00029528,0.00137906,-0.00018 562,0.00175967,0.00066932,0.00017878,0.00013413,-0.00052129,0.00029507 ,0.00013558,0.00020679,-0.00006620,-0.00000943,0.00003820,0.00000591,- 0.00003696,-0.00003634,0.00000404,-0.00003155,0.00000233,-0.00005312,- 0.07242418,-0.06948630,0.01060015,-0.02418408,-0.00326756,0.00688329,0 .06502252,0.07484067,-0.00038003,0.00225717,-0.00051387,-0.01338798,-0 .00241970,-0.00070398,0.00007387,-0.00031878,0.00102616,-0.00059588,-0 .00031406,0.00030600,-0.00004538,0.00020262,0.00000299,-0.00000030,-0. 00003609,0.00002470,0.00000107,0.00001913,-0.00002578,0.00000557,0.000 00130,-0.00002105,0.00000301,-0.00004202,-0.00000276,0.04211263,0.0108 4167,-0.05877911,-0.01815262,-0.00257843,0.00390838,-0.04045965,-0.015 17849,0.05537053,0.00555499,0.00136072,-0.00270421,-0.00235682,0.01001 925,-0.02174667,-0.00082106,0.00030796,-0.00098047,-0.00128263,0.00136 397,0.00046779,0.00005298,0.00022113,0.00023618,-0.00027478,-0.0003647 4,0.00018662,0.00012574,-0.00012899,0.00000405,-0.00004321,-0.00000777 ,0.00003322,0.00004763,0.00005950,-0.00003101,-0.05809277,-0.01122309, 0.04632829,0.00212293,0.00075139,-0.00889326,-0.00295250,-0.00528604,0 .03064644,0.05782335,-0.00586489,-0.00039957,0.00135603,0.00524679,-0. 01559871,0.02855584,0.00132584,-0.00068223,0.00270971,0.00070801,-0.00 086858,-0.00044774,-0.00000662,-0.00005806,-0.00027235,0.00021716,0.00 027982,-0.00000197,-0.00011844,0.00010875,-0.00008931,0.00006944,-0.00 004057,-0.00004788,-0.00002270,-0.00009793,0.00008971,-0.00958665,-0.0 5816783,0.04526853,0.00473729,0.00678585,-0.02552467,-0.00184448,-0.00 148573,0.00766261,0.00389070,0.06927482,0.00483577,0.00215332,0.000121 96,-0.00787828,0.01056546,-0.00206149,-0.00061084,-0.00042881,-0.00159 502,-0.00067254,-0.00020232,-0.00008067,0.00000849,0.00012930,0.000006 21,-0.00008395,-0.00019833,-0.00012439,0.00003916,-0.00005092,0.000065 61,-0.00003485,0.00000737,0.00001018,0.00001096,-0.00006973,0.00002429 ,0.04334501,0.04660259,-0.29561297,0.00465596,0.00275815,-0.01780750,0 .00097494,-0.00077711,-0.00129532,-0.04431793,-0.05891598,0.31786383,- 0.09998852,-0.07589815,0.01986746,-0.03453477,-0.02973714,0.00739057,- 0.00437153,0.00094835,-0.00038186,0.01437617,-0.00513408,0.00019751,-0 .00025064,-0.00177633,0.00105511,0.00067603,0.00176273,-0.00003207,-0. 00000539,-0.00020640,-0.00012429,0.00021241,-0.00009895,0.00005955,0.0 0010746,0.00015799,0.00018068,-0.00111317,-0.00586100,0.00252926,-0.00 135993,0.00023072,-0.00063399,-0.00085133,-0.00197220,0.00017924,0.000 09614,0.00124856,-0.00027190,0.12700708,-0.07746949,-0.16648756,0.0317 0188,-0.02921996,-0.00614235,0.00604441,0.00093459,0.00171866,0.000222 99,-0.01311597,-0.05264859,0.01690992,-0.00248869,-0.00065685,-0.00043 347,0.00268216,0.00271061,0.00042659,-0.00088506,-0.00153941,0.0009827 5,-0.00035505,-0.00113256,0.00047550,-0.00084734,-0.00126351,-0.000059 09,0.00577212,-0.00444890,0.00011148,-0.00101805,0.00165272,0.00062808 ,0.00063882,0.00126868,-0.00009694,-0.00096399,0.00094997,-0.00157298, 0.11633590,0.22601910,0.02021541,0.03240411,-0.05341487,0.00633839,0.0 0454732,0.01053309,-0.00043557,0.00026808,0.00380751,0.00335502,0.0181 9948,0.00765895,0.00104860,-0.00100821,-0.00313663,-0.00051524,0.00056 326,0.00385194,0.00000526,-0.00045025,-0.00023569,0.00006230,0.0002977 9,0.00004397,0.00043678,0.00110839,-0.00048252,-0.00097961,0.00016803, -0.00217842,-0.00007873,-0.00012879,-0.00057379,-0.00020830,-0.0002855 5,0.00070311,0.00077095,-0.00034254,0.00048527,-0.03001526,-0.05534112 ,0.03293808||0.00003782,0.00008357,-0.00001805,-0.00003684,0.00001216, -0.00007427,-0.00000003,-0.00001548,0.00003682,-0.00003920,-0.00009058 ,0.00000391,0.00003041,0.00001349,0.00000815,0.00005627,0.00011292,0.0 0000407,-0.00002263,-0.00001368,0.00000865,-0.00000151,-0.00003059,-0. 00001067,-0.00002529,-0.00002444,-0.00001051,0.00004552,-0.00007520,0. 00003939,-0.00000620,0.00003663,0.00001350,-0.00001409,0.00001214,-0.0 0000737,0.00000039,0.00001662,-0.00001208,-0.00002462,-0.00003756,0.00 001844|||@ ALTHOUGH J.J. COULD DIAGNOSE THE FAULTS OF AN APPARATUS WITH UNCANNY ACCURACY, IT WAS JUST AS WELL NOT TO LET HIM HANDLE IT. -- GEORGE THOMPSON, ABOUT HIS FATHER Job cpu time: 0 days 1 hours 0 minutes 47.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 11:57:11 2010.