Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03 Initial command: /apps/gaussian/g03_e01/g03/l1.exe /var/condor/execute/dir_9336/Gau-9374.inp -scrdir=/var/condor/execute/dir_9336/ Entering Link 1 = /apps/gaussian/g03_e01/g03/l1.exe PID= 9375. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, 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 FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- 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 E.01, 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, V. Bakken, 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., Wallingford CT, 2004. ****************************************** Gaussian 03: EM64L-G03RevE.01 11-Sep-2007 6-Feb-2009 ****************************************** %nprocshared=2 Will use up to 2 processors via shared memory. %mem=660MB %NoSave %Chk=chk.chk %NoSave %NoSave %nproc=1 Will use up to 1 processors via shared memory. ----------------------------------------------------- # freq b3lyp/lanl2dz geom=connectivity pop=(full,nbo) ----------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//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=3,18=1,28=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ----------------------- metalligandcis freqency ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Mo O 1 B1 P 1 B2 2 A1 C 3 B3 1 A2 2 D1 0 C 3 B4 1 A3 2 D2 0 C 3 B5 1 A4 2 D3 0 P 1 B6 3 A5 4 D4 0 C 7 B7 1 A6 3 D5 0 C 7 B8 1 A7 3 D6 0 C 7 B9 1 A8 3 D7 0 C 2 B10 1 A9 3 D8 0 O 1 B11 11 A10 2 D9 0 C 12 B12 1 A11 11 D10 0 C 1 B13 13 A12 12 D11 0 O 14 B14 1 A13 13 D12 0 C 1 B15 13 A14 12 D13 0 O 16 B16 1 A15 13 D14 0 H 4 B17 3 A16 1 D15 0 H 4 B18 3 A17 1 D16 0 H 4 B19 3 A18 1 D17 0 H 5 B20 3 A19 1 D18 0 H 5 B21 3 A20 1 D19 0 H 5 B22 3 A21 1 D20 0 H 6 B23 3 A22 1 D21 0 H 6 B24 3 A23 1 D22 0 H 6 B25 3 A24 1 D23 0 H 8 B26 7 A25 1 D24 0 H 8 B27 7 A26 1 D25 0 H 8 B28 7 A27 1 D26 0 H 9 B29 7 A28 1 D27 0 H 9 B30 7 A29 1 D28 0 H 9 B31 7 A30 1 D29 0 H 10 B32 7 A31 1 D30 0 H 10 B33 7 A32 1 D31 0 H 10 B34 7 A33 1 D32 0 Variables: B1 3.22037 B2 2.64784 B3 1.89039 B4 1.89042 B5 1.89564 B6 2.65208 B7 1.89003 B8 1.89298 B9 1.89296 B10 1.18794 B11 3.1741 B12 1.19127 B13 2.03253 B14 1.18796 B15 1.98102 B16 1.19236 B17 1.09654 B18 1.09442 B19 1.09463 B20 1.09439 B21 1.09656 B22 1.09464 B23 1.09653 B24 1.09485 B25 1.09487 B26 1.09428 B27 1.09657 B28 1.09428 B29 1.09461 B30 1.09651 B31 1.09459 B32 1.09461 B33 1.09652 B34 1.09452 A1 89.88511 A2 113.96963 A3 113.52184 A4 123.22541 A5 95.3216 A6 114.06915 A7 118.25228 A8 118.43882 A9 0.4124 A10 90.43813 A11 0.68724 A12 90.41183 A13 179.40569 A14 88.95743 A15 179.77437 A16 110.88582 A17 109.06604 A18 109.716 A19 109.0996 A20 110.88432 A21 109.66586 A22 110.3784 A23 109.8687 A24 109.698 A25 109.44184 A26 110.76704 A27 109.44115 A28 109.33048 A29 110.70952 A30 109.89856 A31 109.3386 A32 110.67547 A33 109.90313 D1 31.4835 D2 146.8409 D3 -91.17927 D4 119.93702 D5 -179.64277 D6 -61.26967 D7 61.82377 D8 -72.59283 D9 -77.80857 D10 86.42743 D11 88.82534 D12 75.2056 D13 -2.39028 D14 -3.04431 D15 174.82477 D16 54.35676 D17 -64.20085 D18 -54.6648 D19 -175.16968 D20 63.89708 D21 -179.77626 D22 60.08833 D23 -59.74987 D24 -59.33712 D25 179.87204 D26 59.08089 D27 -54.95992 D28 -175.37272 D29 64.05019 D30 54.65999 D31 175.05553 D32 -64.39382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 3.2204 calculate D2E/DX2 analytically ! ! B2 2.6478 calculate D2E/DX2 analytically ! ! B3 1.8904 calculate D2E/DX2 analytically ! ! B4 1.8904 calculate D2E/DX2 analytically ! ! B5 1.8956 calculate D2E/DX2 analytically ! ! B6 2.6521 calculate D2E/DX2 analytically ! ! B7 1.89 calculate D2E/DX2 analytically ! ! B8 1.893 calculate D2E/DX2 analytically ! ! B9 1.893 calculate D2E/DX2 analytically ! ! B10 1.1879 calculate D2E/DX2 analytically ! ! B11 3.1741 calculate D2E/DX2 analytically ! ! B12 1.1913 calculate D2E/DX2 analytically ! ! B13 2.0325 calculate D2E/DX2 analytically ! ! B14 1.188 calculate D2E/DX2 analytically ! ! B15 1.981 calculate D2E/DX2 analytically ! ! B16 1.1924 calculate D2E/DX2 analytically ! ! B17 1.0965 calculate D2E/DX2 analytically ! ! B18 1.0944 calculate D2E/DX2 analytically ! ! B19 1.0946 calculate D2E/DX2 analytically ! ! B20 1.0944 calculate D2E/DX2 analytically ! ! B21 1.0966 calculate D2E/DX2 analytically ! ! B22 1.0946 calculate D2E/DX2 analytically ! ! B23 1.0965 calculate D2E/DX2 analytically ! ! B24 1.0949 calculate D2E/DX2 analytically ! ! B25 1.0949 calculate D2E/DX2 analytically ! ! B26 1.0943 calculate D2E/DX2 analytically ! ! B27 1.0966 calculate D2E/DX2 analytically ! ! B28 1.0943 calculate D2E/DX2 analytically ! ! B29 1.0946 calculate D2E/DX2 analytically ! ! B30 1.0965 calculate D2E/DX2 analytically ! ! B31 1.0946 calculate D2E/DX2 analytically ! ! B32 1.0946 calculate D2E/DX2 analytically ! ! B33 1.0965 calculate D2E/DX2 analytically ! ! B34 1.0945 calculate D2E/DX2 analytically ! ! A1 89.8851 calculate D2E/DX2 analytically ! ! A2 113.9696 calculate D2E/DX2 analytically ! ! A3 113.5218 calculate D2E/DX2 analytically ! ! A4 123.2254 calculate D2E/DX2 analytically ! ! A5 95.3216 calculate D2E/DX2 analytically ! ! A6 114.0691 calculate D2E/DX2 analytically ! ! A7 118.2523 calculate D2E/DX2 analytically ! ! A8 118.4388 calculate D2E/DX2 analytically ! ! A9 0.4124 calculate D2E/DX2 analytically ! ! A10 90.4381 calculate D2E/DX2 analytically ! ! A11 0.6872 calculate D2E/DX2 analytically ! ! A12 90.4118 calculate D2E/DX2 analytically ! ! A13 179.4057 calculate D2E/DX2 analytically ! ! A14 88.9574 calculate D2E/DX2 analytically ! ! A15 179.7744 calculate D2E/DX2 analytically ! ! A16 110.8858 calculate D2E/DX2 analytically ! ! A17 109.066 calculate D2E/DX2 analytically ! ! A18 109.716 calculate D2E/DX2 analytically ! ! A19 109.0996 calculate D2E/DX2 analytically ! ! A20 110.8843 calculate D2E/DX2 analytically ! ! A21 109.6659 calculate D2E/DX2 analytically ! ! A22 110.3784 calculate D2E/DX2 analytically ! ! A23 109.8687 calculate D2E/DX2 analytically ! ! A24 109.698 calculate D2E/DX2 analytically ! ! A25 109.4418 calculate D2E/DX2 analytically ! ! A26 110.767 calculate D2E/DX2 analytically ! ! A27 109.4412 calculate D2E/DX2 analytically ! ! A28 109.3305 calculate D2E/DX2 analytically ! ! A29 110.7095 calculate D2E/DX2 analytically ! ! A30 109.8986 calculate D2E/DX2 analytically ! ! A31 109.3386 calculate D2E/DX2 analytically ! ! A32 110.6755 calculate D2E/DX2 analytically ! ! A33 109.9031 calculate D2E/DX2 analytically ! ! D1 31.4835 calculate D2E/DX2 analytically ! ! D2 146.8409 calculate D2E/DX2 analytically ! ! D3 -91.1793 calculate D2E/DX2 analytically ! ! D4 119.937 calculate D2E/DX2 analytically ! ! D5 -179.6428 calculate D2E/DX2 analytically ! ! D6 -61.2697 calculate D2E/DX2 analytically ! ! D7 61.8238 calculate D2E/DX2 analytically ! ! D8 -72.5928 calculate D2E/DX2 analytically ! ! D9 -77.8086 calculate D2E/DX2 analytically ! ! D10 86.4274 calculate D2E/DX2 analytically ! ! D11 88.8253 calculate D2E/DX2 analytically ! ! D12 75.2056 calculate D2E/DX2 analytically ! ! D13 -2.3903 calculate D2E/DX2 analytically ! ! D14 -3.0443 calculate D2E/DX2 analytically ! ! D15 174.8248 calculate D2E/DX2 analytically ! ! D16 54.3568 calculate D2E/DX2 analytically ! ! D17 -64.2008 calculate D2E/DX2 analytically ! ! D18 -54.6648 calculate D2E/DX2 analytically ! ! D19 -175.1697 calculate D2E/DX2 analytically ! ! D20 63.8971 calculate D2E/DX2 analytically ! ! D21 -179.7763 calculate D2E/DX2 analytically ! ! D22 60.0883 calculate D2E/DX2 analytically ! ! D23 -59.7499 calculate D2E/DX2 analytically ! ! D24 -59.3371 calculate D2E/DX2 analytically ! ! D25 179.872 calculate D2E/DX2 analytically ! ! D26 59.0809 calculate D2E/DX2 analytically ! ! D27 -54.9599 calculate D2E/DX2 analytically ! ! D28 -175.3727 calculate D2E/DX2 analytically ! ! D29 64.0502 calculate D2E/DX2 analytically ! ! D30 54.66 calculate D2E/DX2 analytically ! ! D31 175.0555 calculate D2E/DX2 analytically ! ! D32 -64.3938 calculate D2E/DX2 analytically ! ------------------------------------------------------------------------ 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 3.220375 3 15 0 2.647836 0.000000 0.005310 4 6 0 3.412856 -0.902121 1.479927 5 6 0 3.405206 -0.948076 -1.444246 6 6 0 3.686584 1.585406 -0.025243 7 15 0 -0.246112 2.639684 0.070772 8 6 0 -2.035886 3.246631 0.094333 9 6 0 0.465877 3.566399 1.559947 10 6 0 0.455747 3.649407 -1.368382 11 6 0 0.002558 -0.008159 2.032465 12 8 0 -3.160897 -0.288445 -0.021452 13 6 0 -1.975974 -0.166000 -0.012452 14 6 0 0.019437 0.095444 -2.030198 15 8 0 0.026661 0.162823 -3.216225 16 6 0 0.130151 -1.976129 -0.049330 17 8 0 0.203806 -3.165846 -0.078798 18 1 0 4.504187 -0.951007 1.384994 19 1 0 3.007204 -1.917473 1.527517 20 1 0 3.151219 -0.382323 2.407062 21 1 0 2.999742 -1.964482 -1.458324 22 1 0 4.497090 -0.993492 -1.353842 23 1 0 3.138266 -0.456912 -2.385385 24 1 0 4.755652 1.341568 -0.022095 25 1 0 3.459183 2.196267 0.854441 26 1 0 3.456204 2.160203 -0.928170 27 1 0 -2.553634 2.888857 -0.800871 28 1 0 -2.074580 4.342073 0.125726 29 1 0 -2.547446 2.838277 0.971266 30 1 0 0.045308 3.149973 2.480750 31 1 0 0.225070 4.634634 1.503220 32 1 0 1.553403 3.445611 1.588729 33 1 0 0.034473 3.280980 -2.309106 34 1 0 0.208669 4.711472 -1.252959 35 1 0 1.543837 3.537213 -1.406554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 O 3.220375 0.000000 3 P 2.647841 4.165054 0.000000 4 C 3.827740 3.935805 1.890390 0.000000 5 C 3.818393 5.852603 1.890415 2.924544 0.000000 6 C 4.013110 5.161245 1.895638 2.920318 2.917409 7 P 2.652077 4.116856 3.917544 5.283763 5.338486 8 C 3.833320 4.945461 5.699630 6.987189 7.040474 9 C 3.920418 3.961472 4.460610 5.353387 6.168089 10 C 3.924073 5.880694 4.473304 6.129744 5.462775 11 C 2.032483 1.187940 3.332705 3.568557 4.954693 12 O 3.174104 4.536949 5.815952 6.770891 6.750791 13 C 1.982973 3.792519 4.626823 5.639907 5.623057 14 C 2.032534 5.251476 3.325791 4.983112 3.591060 15 O 3.220454 6.438713 4.156362 5.886787 3.973483 16 C 1.981025 3.822694 3.201064 3.777336 3.705223 17 O 3.173377 4.576970 4.000366 4.225171 4.126973 18 H 4.807320 4.955880 2.500797 1.096543 3.035188 19 H 3.879857 3.947879 2.474463 1.094421 3.151113 20 H 3.983754 3.276863 2.483542 1.094634 3.900918 21 H 3.870962 5.894731 2.474924 3.151601 1.094386 22 H 4.800389 6.491095 2.500812 3.035484 1.096561 23 H 3.968317 6.440654 2.482883 3.900544 1.094641 24 H 4.941307 5.910130 2.498689 3.015512 3.014746 25 H 4.185643 4.731509 2.490562 3.161233 3.895353 26 H 4.180110 5.815689 2.488236 3.895977 3.151243 27 H 3.938012 5.571082 6.004224 7.427823 7.116443 28 H 4.813864 5.721392 6.416331 7.710213 7.776795 29 H 3.935563 4.427616 5.998320 7.055105 7.456892 30 H 4.009801 3.235959 4.777372 5.362974 6.594583 31 H 4.877516 4.947637 5.439978 6.388911 7.068767 32 H 4.099921 4.116742 3.946800 4.729924 5.650894 33 H 4.012230 6.429710 4.790722 6.577886 5.476746 34 H 4.879694 6.500171 5.452590 7.017685 6.502685 35 H 4.107761 6.025262 3.965356 5.615398 4.856329 6 7 8 9 10 6 C 0.000000 7 P 4.072692 0.000000 8 C 5.959919 1.890035 0.000000 9 C 4.100014 1.892979 2.917036 0.000000 10 C 4.062318 1.892963 2.917191 2.929523 0.000000 11 C 4.510617 3.304717 4.301775 3.635299 5.014871 12 O 7.099249 4.132605 3.711579 5.523960 5.513712 13 C 5.927238 3.297152 3.414827 4.729257 4.723255 14 C 4.437094 3.310249 4.320643 5.013579 3.641293 15 O 5.059757 4.124754 4.972300 5.881246 3.969245 16 C 5.033223 4.632681 5.655933 5.781185 5.787276 17 O 5.891265 5.824858 6.794560 6.933778 6.940761 18 H 3.015068 6.097999 7.877724 6.061808 6.718240 19 H 3.891373 5.785660 7.358991 6.044191 6.773944 20 H 3.174064 5.112009 6.739739 4.849852 6.146087 21 H 3.889367 5.837127 7.411072 6.791249 6.164069 22 H 3.012110 6.142268 7.921845 6.747848 6.155418 23 H 3.168909 5.203425 6.829135 6.236533 5.009197 24 H 1.096528 5.168305 7.054630 5.084771 5.062390 25 H 1.094855 3.813131 5.645955 3.366731 4.009137 26 H 1.094871 3.864574 5.691124 4.136444 3.378499 27 H 6.421909 2.479215 1.094283 3.892297 3.155453 28 H 6.388506 2.498888 1.096575 3.018705 3.019056 29 H 6.436291 2.479207 1.094285 3.155443 3.892436 30 H 4.689005 2.480588 3.167917 1.094608 3.903039 31 H 4.859637 2.500749 3.003904 1.096509 3.044665 32 H 3.258179 2.488365 3.893046 1.094591 3.160836 33 H 4.629138 2.480687 3.172394 3.903479 1.094610 34 H 4.834818 2.500279 2.999831 3.047916 1.096518 35 H 3.210753 2.488366 3.892495 3.156419 1.094524 11 12 13 14 15 11 C 0.000000 12 O 3.782140 0.000000 13 C 2.849770 1.191267 0.000000 14 C 4.064019 3.781132 2.849792 0.000000 15 O 5.251529 4.535499 3.792470 1.187961 0.000000 16 C 2.867587 3.698655 2.777353 2.868365 3.822963 17 O 3.803803 4.427635 3.708763 3.804992 4.577647 18 H 4.644658 7.821164 6.675446 5.733375 6.516139 19 H 3.595602 6.564946 5.501930 5.063194 5.976149 20 H 3.192865 6.763823 5.673531 5.452119 6.456113 21 H 4.999592 6.544248 5.484782 3.667773 4.056458 22 H 5.713036 7.804943 6.662179 4.657534 4.978982 23 H 5.436124 6.730232 5.645431 3.187217 3.279703 24 H 5.351157 8.082617 6.898380 5.293112 5.827114 25 H 4.265618 7.125058 5.989385 4.956456 5.699773 26 H 5.039328 7.113652 5.979826 4.158012 4.581101 27 H 4.791097 3.327388 3.207405 3.991878 4.463532 28 H 5.184079 4.758513 4.511268 5.202573 5.748911 29 H 3.966215 3.337395 3.212470 4.808410 5.596353 30 H 3.190076 5.325738 4.614902 5.447887 6.432646 31 H 4.678155 6.166531 5.494355 5.756003 6.504584 32 H 3.811895 6.225791 5.297547 5.164620 6.016246 33 H 5.446898 5.308912 4.604149 3.197758 3.247435 34 H 5.754251 6.153841 5.486461 4.684828 4.957595 35 H 5.174172 6.220023 5.295883 3.815560 4.118645 16 17 18 19 20 16 C 0.000000 17 O 1.192359 0.000000 18 H 4.715968 5.053857 0.000000 19 H 3.281360 3.463773 1.787548 0.000000 20 H 4.207247 4.755496 1.788449 1.775113 0.000000 21 H 3.196866 3.341200 3.372675 2.986220 4.179399 22 H 4.662349 4.977665 2.739175 3.372793 4.040953 23 H 4.100480 4.611910 4.040498 4.178662 4.793044 24 H 5.692374 6.406192 2.701672 4.009952 3.383313 25 H 5.413700 6.341976 3.358401 4.192872 3.025657 26 H 5.379984 6.298120 4.016046 4.781155 4.204905 27 H 5.606746 6.692106 8.326789 7.710067 7.316884 28 H 6.694113 7.848676 8.537132 8.183610 7.404956 29 H 5.602646 6.687415 8.015945 7.333534 6.701384 30 H 5.717117 6.816596 6.156324 5.946469 4.704171 31 H 6.791289 7.959316 7.037344 7.118355 5.877851 32 H 5.839875 6.950785 5.298952 5.556974 4.227973 33 H 5.723019 6.823819 7.178749 7.112013 6.736181 34 H 6.795505 7.964346 7.581157 7.713997 6.928282 35 H 5.851283 6.963448 6.058097 6.364261 5.700009 21 22 23 24 25 21 H 0.000000 22 H 1.787677 0.000000 23 H 1.775217 1.788407 0.000000 24 H 4.009481 2.700539 3.381657 0.000000 25 H 4.782447 4.016009 4.199859 1.783159 0.000000 26 H 4.183592 3.348198 3.012283 1.783171 1.782978 27 H 7.404534 8.067907 6.789888 7.511742 6.274847 28 H 8.248065 8.593266 7.517293 7.461699 5.979802 29 H 7.729210 8.349495 7.379207 7.520781 6.041971 30 H 7.099481 7.189629 6.801123 5.632220 3.899869 31 H 7.747120 7.621598 7.037883 5.804915 4.101955 32 H 6.375384 6.085199 5.790946 4.156459 2.394167 33 H 6.085353 6.252887 4.859135 5.592966 4.786780 34 H 7.238827 7.137740 6.047902 5.791919 4.618790 35 H 5.691308 5.408490 4.410595 4.129569 3.252504 26 27 28 29 30 26 H 0.000000 27 H 6.055188 0.000000 28 H 6.038280 1.788830 0.000000 29 H 6.333360 1.772870 1.788838 0.000000 30 H 4.922864 4.194249 3.385434 3.016300 0.000000 31 H 4.740748 4.009710 2.696566 3.346150 1.786644 32 H 3.407008 4.784132 4.013262 4.191309 1.776922 33 H 3.856342 3.021064 3.391523 4.197991 4.791659 34 H 4.142577 3.340154 2.692667 4.006521 4.050377 35 H 2.404612 4.192432 4.011062 4.783423 4.184098 31 32 33 34 35 31 H 0.000000 32 H 1.784812 0.000000 33 H 4.050004 4.186569 0.000000 34 H 2.757299 3.389086 1.786643 0.000000 35 H 3.377908 2.996699 1.777198 1.784698 0.000000 Stoichiometry C10H18MoO4P2 Framework group C1[X(C10H18MoO4P2)] Deg. of freedom 99 Full point group C1 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 42 0 0.000212 -0.705273 -0.000345 2 8 0 -0.058311 -0.638629 3.218808 3 15 0 1.939062 1.098033 0.002882 4 6 0 3.086603 0.989196 1.501174 5 6 0 3.165426 0.889834 -1.420619 6 6 0 1.620978 2.965288 -0.072122 7 15 0 -1.978302 1.060794 -0.002076 8 6 0 -3.702527 0.286707 0.006173 9 6 0 -2.114867 2.254821 1.460463 10 6 0 -2.125578 2.248084 -1.469033 11 6 0 -0.029296 -0.667443 2.031572 12 8 0 -2.117684 -3.069449 -0.011363 13 6 0 -1.333513 -2.172693 -0.006669 14 6 0 -0.013636 -0.664186 -2.032416 15 8 0 -0.032661 -0.634491 -3.219853 16 6 0 1.441695 -2.064155 0.004644 17 8 0 2.306085 -2.885458 0.007882 18 1 0 3.920764 1.694653 1.406764 19 1 0 3.479906 -0.029292 1.577017 20 1 0 2.524303 1.210690 2.413853 21 1 0 3.560704 -0.130574 -1.406391 22 1 0 3.994261 1.602043 -1.329858 23 1 0 2.652688 1.048094 -2.374712 24 1 0 2.569770 3.514911 -0.063102 25 1 0 1.022618 3.275771 0.790590 26 1 0 1.077383 3.210454 -0.990349 27 1 0 -3.821833 -0.346294 -0.878435 28 1 0 -4.477171 1.062852 0.007428 29 1 0 -3.815073 -0.342430 0.894418 30 1 0 -2.156085 1.682649 2.392711 31 1 0 -3.017391 2.871587 1.374538 32 1 0 -1.236793 2.907615 1.491704 33 1 0 -2.166160 1.672042 -2.398926 34 1 0 -3.031622 2.859625 -1.382698 35 1 0 -1.251725 2.906167 -1.504957 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3508769 0.2946363 0.2523432 Standard basis: LANL2DZ (5D, 7F) There are 200 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 200 basis functions, 496 primitive gaussians, 202 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1241.2577828390 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 49294 LenC2= 7115 LenP2D= 28325. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 200 RedAO= T NBF= 200 NBsUse= 200 1.00D-06 NBFU= 200 Defaulting to unpruned grid for atomic number 42. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. Defaulting to unpruned grid for atomic number 42. EnCoef did 100 forward-backward iterations SCF Done: E(RB+HF-LYP) = -773.360233365 A.U. after 16 cycles Convg = 0.6073D-08 -V/T = 2.0802 S**2 = 0.0000 Range of M.O.s used for correlation: 1 200 NBasis= 200 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 200 NOA= 67 NOB= 67 NVA= 133 NVB= 133 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 49294 LenC2= 7115 LenP2D= 28325. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 36 centers at a time, making 1 passes doing MaxLOS=2. Defaulting to unpruned grid for atomic number 42. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT 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= 108 IRICut= 108 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Defaulting to unpruned grid for atomic number 42. There are 108 degrees of freedom in the 1st order CPHF. 105 vectors were produced by pass 0. AX will form 105 AO Fock derivatives at one time. 105 vectors were produced by pass 1. 105 vectors were produced by pass 2. 105 vectors were produced by pass 3. 105 vectors were produced by pass 4. 63 vectors were produced by pass 5. 11 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.71D-15 Conv= 1.00D-12. Inverted reduced A of dimension 602 with in-core refinement. Isotropic polarizability for W= 0.000000 214.26 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21337 -19.21337 -19.19173 -19.19156 -10.30100 Alpha occ. eigenvalues -- -10.30098 -10.28608 -10.28594 -10.20884 -10.20465 Alpha occ. eigenvalues -- -10.20449 -10.19992 -10.19950 -10.19886 -2.44390 Alpha occ. eigenvalues -- -1.47340 -1.46853 -1.46840 -1.12692 -1.12620 Alpha occ. eigenvalues -- -1.10463 -1.10396 -0.79100 -0.78889 -0.71968 Alpha occ. eigenvalues -- -0.71861 -0.71412 -0.71369 -0.57515 -0.56708 Alpha occ. eigenvalues -- -0.55477 -0.53678 -0.53071 -0.52441 -0.47026 Alpha occ. eigenvalues -- -0.46266 -0.45720 -0.45319 -0.45099 -0.45030 Alpha occ. eigenvalues -- -0.44654 -0.44162 -0.44007 -0.43513 -0.43401 Alpha occ. eigenvalues -- -0.43026 -0.42814 -0.42489 -0.42351 -0.42100 Alpha occ. eigenvalues -- -0.41556 -0.41515 -0.41365 -0.41187 -0.40923 Alpha occ. eigenvalues -- -0.40880 -0.40158 -0.37723 -0.36094 -0.35765 Alpha occ. eigenvalues -- -0.35609 -0.35510 -0.29098 -0.28534 -0.21639 Alpha occ. eigenvalues -- -0.21596 -0.20546 Alpha virt. eigenvalues -- -0.05298 -0.05000 -0.01713 -0.01106 0.00060 Alpha virt. eigenvalues -- 0.00854 0.02295 0.02758 0.02866 0.04148 Alpha virt. eigenvalues -- 0.04225 0.05053 0.05282 0.05309 0.05655 Alpha virt. eigenvalues -- 0.06293 0.06437 0.06823 0.08830 0.09316 Alpha virt. eigenvalues -- 0.12162 0.12835 0.13813 0.14418 0.14721 Alpha virt. eigenvalues -- 0.16321 0.16665 0.17015 0.17313 0.18054 Alpha virt. eigenvalues -- 0.18324 0.19166 0.19966 0.20793 0.21056 Alpha virt. eigenvalues -- 0.21629 0.22875 0.24306 0.24381 0.24681 Alpha virt. eigenvalues -- 0.25546 0.25917 0.26542 0.26967 0.28250 Alpha virt. eigenvalues -- 0.28365 0.30022 0.30724 0.30894 0.31619 Alpha virt. eigenvalues -- 0.32165 0.32812 0.32911 0.34437 0.34611 Alpha virt. eigenvalues -- 0.35294 0.36906 0.37818 0.38907 0.40336 Alpha virt. eigenvalues -- 0.41588 0.42132 0.42210 0.42807 0.43784 Alpha virt. eigenvalues -- 0.44927 0.47108 0.49233 0.50431 0.50900 Alpha virt. eigenvalues -- 0.52075 0.55260 0.56025 0.56255 0.58071 Alpha virt. eigenvalues -- 0.58169 0.59618 0.62391 0.63454 0.65373 Alpha virt. eigenvalues -- 0.66068 0.67241 0.69385 0.69898 0.70246 Alpha virt. eigenvalues -- 0.70931 0.73301 0.73548 0.80193 0.80688 Alpha virt. eigenvalues -- 0.82680 0.82980 0.85482 0.88046 0.88368 Alpha virt. eigenvalues -- 0.89242 0.93847 0.94767 0.95816 0.96999 Alpha virt. eigenvalues -- 0.97472 1.03882 1.06272 1.06927 1.07560 Alpha virt. eigenvalues -- 1.08933 1.10249 1.10751 1.10925 1.11325 Alpha virt. eigenvalues -- 1.14338 1.14593 1.15657 1.16351 1.17249 Alpha virt. eigenvalues -- 1.17457 1.19015 1.20613 1.22371 1.23464 Alpha virt. eigenvalues -- 1.25459 1.30921 1.31945 1.34816 1.35907 Alpha virt. eigenvalues -- 1.37503 1.72697 1.82167 1.86170 1.86632 Alpha virt. eigenvalues -- 13.62339 16.36514 18.96365 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.21337 -19.21337 -19.19173 -19.19156 -10.30100 1 1 Mo 1S 0.00035 0.00023 0.00046 0.00041 0.00028 2 2S 0.00006 0.00004 0.00018 0.00014 0.00040 3 3S -0.00151 -0.00098 -0.00083 -0.00067 0.00459 4 4PX 0.00001 0.00001 -0.00004 0.00003 -0.00002 5 4PY -0.00005 -0.00003 0.00006 0.00004 0.00028 6 4PZ 0.00004 -0.00006 0.00000 0.00000 -0.00148 7 5PX 0.00018 0.00012 -0.00117 0.00099 -0.00024 8 5PY -0.00059 -0.00037 0.00132 0.00119 0.00259 9 5PZ -0.00039 0.00062 -0.00001 0.00001 -0.01437 10 6PX 0.00001 0.00000 -0.00053 0.00048 0.00010 11 6PY -0.00013 -0.00009 0.00030 0.00036 0.00021 12 6PZ -0.00040 0.00062 0.00000 0.00000 0.00075 13 7D 0 0.00005 0.00003 -0.00002 0.00000 0.00001 14 7D+1 0.00000 0.00000 0.00000 0.00000 0.00001 15 7D-1 -0.00001 0.00002 0.00000 0.00000 -0.00007 16 7D+2 0.00000 0.00000 -0.00001 -0.00001 -0.00001 17 7D-2 0.00000 0.00000 -0.00001 0.00001 0.00001 18 8D 0 -0.00192 -0.00125 0.00066 0.00061 0.00458 19 8D+1 0.00003 -0.00002 0.00000 0.00000 0.00002 20 8D-1 0.00008 -0.00012 0.00000 0.00000 0.00071 21 8D+2 -0.00002 -0.00001 0.00011 0.00018 0.00011 22 8D-2 -0.00002 -0.00001 0.00085 -0.00075 -0.00003 23 2 O 1S 0.97592 -0.21269 0.00000 0.00000 0.00003 24 2S 0.00669 -0.00146 -0.00001 -0.00001 -0.00011 25 3S -0.00546 0.00119 0.00002 0.00000 0.00031 26 4PX 0.00004 -0.00001 0.00000 0.00000 0.00000 27 4PY -0.00003 0.00000 0.00000 0.00000 0.00000 28 4PZ -0.00176 0.00038 0.00000 0.00000 -0.00003 29 5PX -0.00004 0.00001 -0.00006 0.00004 0.00000 30 5PY 0.00002 -0.00001 0.00007 0.00006 0.00006 31 5PZ 0.00197 -0.00035 0.00000 -0.00001 -0.00023 32 3 P 1S -0.00001 -0.00001 0.00001 0.00002 0.00002 33 2S -0.00006 -0.00005 0.00006 -0.00015 -0.00017 34 3PX 0.00005 0.00003 -0.00002 -0.00003 -0.00006 35 3PY 0.00000 0.00000 0.00000 -0.00001 0.00010 36 3PZ -0.00001 0.00001 0.00000 0.00000 -0.00019 37 4PX -0.00014 -0.00007 0.00028 -0.00003 0.00011 38 4PY 0.00016 0.00011 -0.00026 -0.00006 -0.00063 39 4PZ 0.00019 -0.00030 0.00000 0.00000 0.00181 40 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00001 41 2S -0.00002 -0.00005 -0.00001 0.00001 0.00008 42 3S 0.00008 0.00022 -0.00004 0.00001 -0.00073 43 4PX -0.00002 -0.00001 -0.00001 0.00001 0.00009 44 4PY -0.00002 0.00000 0.00000 0.00001 0.00002 45 4PZ -0.00001 0.00000 0.00000 0.00001 0.00008 46 5PX 0.00003 -0.00008 0.00000 -0.00002 0.00005 47 5PY 0.00010 -0.00001 -0.00006 0.00000 -0.00042 48 5PZ 0.00000 -0.00011 0.00008 -0.00001 0.00023 49 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 2S -0.00005 -0.00001 -0.00001 0.00001 0.00002 51 3S 0.00024 0.00002 -0.00001 -0.00002 0.00061 52 4PX -0.00001 -0.00002 -0.00001 0.00001 -0.00004 53 4PY -0.00001 -0.00002 0.00000 0.00001 0.00004 54 4PZ 0.00001 0.00001 0.00000 -0.00001 0.00001 55 5PX -0.00007 0.00005 0.00003 -0.00002 0.00021 56 5PY 0.00005 0.00007 -0.00008 0.00001 0.00069 57 5PZ 0.00008 -0.00006 -0.00008 0.00001 -0.00002 58 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 2S 0.00003 0.00002 -0.00004 0.00000 -0.00001 60 3S -0.00020 -0.00015 0.00025 0.00011 0.00060 61 4PX 0.00001 0.00001 -0.00002 0.00001 -0.00003 62 4PY 0.00000 0.00000 -0.00002 0.00001 -0.00005 63 4PZ -0.00001 0.00002 0.00000 0.00000 -0.00006 64 5PX -0.00007 -0.00005 0.00015 -0.00002 0.00040 65 5PY -0.00003 -0.00002 -0.00007 0.00002 0.00020 66 5PZ -0.00002 0.00003 0.00000 0.00000 -0.00013 67 7 P 1S -0.00001 -0.00001 0.00003 -0.00001 0.00001 68 2S 0.00002 0.00001 -0.00016 0.00006 -0.00022 69 3PX -0.00003 -0.00002 0.00004 0.00000 -0.00002 70 3PY 0.00001 0.00001 -0.00002 0.00006 0.00005 71 3PZ 0.00000 0.00001 0.00000 0.00000 -0.00018 72 4PX 0.00006 0.00004 0.00000 -0.00021 0.00008 73 4PY 0.00001 0.00000 0.00000 -0.00048 -0.00035 74 4PZ 0.00018 -0.00028 0.00000 0.00000 0.00178 75 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00001 76 2S 0.00002 0.00001 -0.00001 0.00006 0.00003 77 3S -0.00009 -0.00006 0.00009 -0.00030 0.00011 78 4PX 0.00001 0.00001 -0.00002 0.00001 0.00000 79 4PY 0.00000 0.00000 0.00000 -0.00002 0.00001 80 4PZ -0.00001 0.00002 0.00000 0.00000 -0.00007 81 5PX 0.00003 0.00002 0.00004 -0.00018 -0.00024 82 5PY 0.00009 0.00006 -0.00010 0.00018 -0.00013 83 5PZ -0.00002 0.00003 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-0.000010 -0.000010 0.000000 24 H 0.000063 0.000000 0.000033 0.000042 0.000012 0.000000 25 H 0.000250 0.000003 -0.000147 -0.000269 0.000023 0.000000 26 H 0.000158 0.000002 -0.000131 -0.000300 -0.000014 0.000000 27 H -0.027909 0.343463 0.003106 0.000881 -0.000021 -0.000243 28 H -0.031176 0.326450 0.000361 0.000316 0.000008 0.000002 29 H -0.027917 0.343418 0.000857 0.003113 0.000034 -0.000250 30 H -0.026924 0.000738 0.343101 0.003061 0.001369 -0.000001 31 H -0.031154 0.000771 0.329393 0.000306 0.000133 0.000000 32 H -0.027246 0.003147 0.336923 0.000513 -0.000252 0.000000 33 H -0.026899 0.000746 0.003061 0.343128 -0.000010 -0.000001 34 H -0.031173 0.000784 0.000281 0.329043 -0.000001 0.000000 35 H -0.027370 0.003136 0.000567 0.337126 0.000004 0.000000 13 14 15 16 17 18 1 Mo -0.008885 0.008214 0.007820 -0.003753 0.002011 0.004471 2 O -0.000412 0.000059 0.000000 -0.000254 0.000049 0.000000 3 P -0.010579 0.019069 -0.001321 0.007549 -0.001314 -0.031495 4 C 0.000222 0.000244 -0.000002 -0.001364 0.000207 0.328809 5 C 0.000227 -0.001878 0.000460 -0.001313 0.000099 0.000276 6 C 0.000141 -0.001009 0.000068 0.000606 -0.000008 0.000420 7 P 0.002309 0.018700 -0.001596 -0.010403 0.000041 -0.000002 8 C -0.000644 -0.000909 0.000088 0.000226 0.000000 0.000000 9 C 0.000390 0.000180 -0.000001 0.000181 0.000000 0.000001 10 C 0.000378 -0.002409 0.000179 0.000180 0.000000 0.000000 11 C -0.001541 -0.015999 0.000058 -0.000502 -0.000680 0.000148 12 O 0.557955 -0.000924 0.000061 -0.001572 0.000103 0.000000 13 C 5.487835 -0.001690 -0.000406 0.008711 -0.001274 -0.000001 14 C -0.001690 5.425048 0.558026 -0.000476 -0.000646 -0.000003 15 O -0.000406 0.558026 7.608458 -0.000244 0.000049 0.000000 16 C 0.008711 -0.000476 -0.000244 5.480176 0.553206 0.000022 17 O -0.001274 -0.000646 0.000049 0.553206 7.629129 -0.000002 18 H -0.000001 -0.000003 0.000000 0.000022 -0.000002 0.501014 19 H 0.000000 0.000002 0.000000 0.001356 0.000169 -0.016258 20 H 0.000001 -0.000008 0.000000 -0.000064 0.000001 -0.017577 21 H 0.000000 -0.000462 -0.000043 0.001702 0.000314 -0.000109 22 H -0.000001 0.000128 0.000000 0.000032 -0.000002 0.001832 23 H 0.000001 0.001311 0.000217 -0.000102 0.000001 0.000005 24 H -0.000001 0.000014 0.000000 -0.000005 0.000000 0.001933 25 H 0.000000 -0.000014 0.000000 0.000000 0.000000 -0.000136 26 H 0.000000 0.000047 -0.000004 0.000000 0.000000 0.000000 27 H 0.000198 0.000029 -0.000005 0.000000 0.000000 0.000000 28 H 0.000255 0.000007 0.000000 -0.000001 0.000000 0.000000 29 H 0.000157 -0.000021 0.000000 0.000000 0.000000 0.000000 30 H 0.000018 -0.000010 0.000000 0.000000 0.000000 0.000000 31 H -0.000006 -0.000001 0.000000 -0.000001 0.000000 0.000000 32 H -0.000012 0.000003 0.000000 0.000001 0.000000 0.000000 33 H 0.000018 0.001323 0.000385 0.000000 0.000000 0.000000 34 H -0.000006 0.000129 -0.000001 -0.000001 0.000000 0.000000 35 H -0.000012 -0.000246 -0.000038 0.000001 0.000000 0.000000 19 20 21 22 23 24 1 Mo 0.001366 0.001242 0.001186 0.004591 0.001411 0.003940 2 O -0.000068 0.000168 0.000000 0.000000 0.000000 0.000000 3 P -0.028137 -0.026695 -0.028188 -0.031582 -0.026758 -0.030238 4 C 0.344106 0.340767 0.000891 0.000264 0.002974 0.000300 5 C 0.000908 0.002987 0.344172 0.328384 0.340747 0.000357 6 C 0.003058 0.000848 0.003032 0.000492 0.000836 0.329710 7 P -0.000005 0.000004 -0.000005 -0.000002 0.000005 0.000063 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000001 -0.000008 0.000000 0.000000 0.000000 0.000033 10 C 0.000000 0.000000 0.000001 0.000001 -0.000010 0.000042 11 C -0.000511 0.001246 0.000004 -0.000003 -0.000010 0.000012 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000001 0.000000 -0.000001 0.000001 -0.000001 14 C 0.000002 -0.000008 -0.000462 0.000128 0.001311 0.000014 15 O 0.000000 0.000000 -0.000043 0.000000 0.000217 0.000000 16 C 0.001356 -0.000064 0.001702 0.000032 -0.000102 -0.000005 17 O 0.000169 0.000001 0.000314 -0.000002 0.000001 0.000000 18 H -0.016258 -0.017577 -0.000109 0.001832 0.000005 0.001933 19 H 0.443865 -0.012677 0.000316 -0.000113 -0.000009 0.000003 20 H -0.012677 0.459882 -0.000009 0.000005 -0.000024 -0.000120 21 H 0.000316 -0.000009 0.442624 -0.016282 -0.012579 0.000004 22 H -0.000113 0.000005 -0.016282 0.501746 -0.017487 0.001928 23 H -0.000009 -0.000024 -0.012579 -0.017487 0.458607 -0.000120 24 H 0.000003 -0.000120 0.000004 0.001928 -0.000120 0.485930 25 H -0.000005 0.000414 -0.000024 0.000001 -0.000014 -0.016265 26 H -0.000024 -0.000014 -0.000004 -0.000142 0.000418 -0.016209 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000012 33 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 34 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000016 25 26 27 28 29 30 1 Mo 0.000997 0.001157 0.001519 0.004046 0.001564 0.001145 2 O -0.000002 0.000000 0.000000 0.000000 -0.000005 0.000412 3 P -0.026197 -0.026302 -0.000001 -0.000002 -0.000001 -0.000025 4 C 0.000969 0.003249 0.000000 0.000000 0.000000 -0.000005 5 C 0.003256 0.000953 0.000000 0.000000 0.000000 0.000000 6 C 0.338526 0.339083 0.000000 0.000000 0.000000 0.000036 7 P 0.000250 0.000158 -0.027909 -0.031176 -0.027917 -0.026924 8 C 0.000003 0.000002 0.343463 0.326450 0.343418 0.000738 9 C -0.000147 -0.000131 0.003106 0.000361 0.000857 0.343101 10 C -0.000269 -0.000300 0.000881 0.000316 0.003113 0.003061 11 C 0.000023 -0.000014 -0.000021 0.000008 0.000034 0.001369 12 O 0.000000 0.000000 -0.000243 0.000002 -0.000250 -0.000001 13 C 0.000000 0.000000 0.000198 0.000255 0.000157 0.000018 14 C -0.000014 0.000047 0.000029 0.000007 -0.000021 -0.000010 15 O 0.000000 -0.000004 -0.000005 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H -0.000136 0.000000 0.000000 0.000000 0.000000 0.000000 19 H -0.000005 -0.000024 0.000000 0.000000 0.000000 0.000000 20 H 0.000414 -0.000014 0.000000 0.000000 0.000000 -0.000001 21 H -0.000024 -0.000004 0.000000 0.000000 0.000000 0.000000 22 H 0.000001 -0.000142 0.000000 0.000000 0.000000 0.000000 23 H -0.000014 0.000418 0.000000 0.000000 0.000000 0.000000 24 H -0.016265 -0.016209 0.000000 0.000000 0.000000 0.000000 25 H 0.477064 -0.015710 0.000000 0.000000 0.000000 -0.000020 26 H -0.015710 0.474968 0.000000 0.000000 0.000000 0.000001 27 H 0.000000 0.000000 0.450924 -0.017155 -0.012464 -0.000010 28 H 0.000000 0.000000 -0.017155 0.505456 -0.017116 -0.000089 29 H 0.000000 0.000000 -0.012464 -0.017116 0.450981 0.000377 30 H -0.000020 0.000001 -0.000010 -0.000089 0.000377 0.449472 31 H 0.000004 -0.000001 0.000008 0.001820 -0.000124 -0.016462 32 H 0.003608 -0.000091 -0.000025 0.000005 -0.000012 -0.014126 33 H 0.000003 -0.000019 0.000371 -0.000085 -0.000011 -0.000023 34 H -0.000001 0.000007 -0.000130 0.001848 0.000009 -0.000003 35 H -0.000112 0.003178 -0.000012 0.000004 -0.000025 -0.000006 31 32 33 34 35 1 Mo 0.004117 0.001545 0.001169 0.004148 0.001490 2 O -0.000001 -0.000037 0.000000 0.000000 0.000000 3 P 0.000033 0.000006 -0.000020 0.000032 -0.000085 4 C 0.000000 -0.000002 0.000000 0.000000 0.000002 5 C 0.000000 0.000002 -0.000003 0.000000 0.000005 6 C -0.000013 0.001280 0.000011 -0.000022 0.001898 7 P -0.031154 -0.027246 -0.026899 -0.031173 -0.027370 8 C 0.000771 0.003147 0.000746 0.000784 0.003136 9 C 0.329393 0.336923 0.003061 0.000281 0.000567 10 C 0.000306 0.000513 0.343128 0.329043 0.337126 11 C 0.000133 -0.000252 -0.000010 -0.000001 0.000004 12 O 0.000000 0.000000 -0.000001 0.000000 0.000000 13 C -0.000006 -0.000012 0.000018 -0.000006 -0.000012 14 C -0.000001 0.000003 0.001323 0.000129 -0.000246 15 O 0.000000 0.000000 0.000385 -0.000001 -0.000038 16 C -0.000001 0.000001 0.000000 -0.000001 0.000001 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 -0.000001 0.000000 -0.000001 24 H 0.000000 0.000012 0.000000 0.000000 0.000016 25 H 0.000004 0.003608 0.000003 -0.000001 -0.000112 26 H -0.000001 -0.000091 -0.000019 0.000007 0.003178 27 H 0.000008 -0.000025 0.000371 -0.000130 -0.000012 28 H 0.001820 0.000005 -0.000085 0.001848 0.000004 29 H -0.000124 -0.000012 -0.000011 0.000009 -0.000025 30 H -0.016462 -0.014126 -0.000023 -0.000003 -0.000006 31 H 0.494700 -0.017135 -0.000001 0.001795 -0.000109 32 H -0.017135 0.479456 -0.000006 -0.000106 0.000365 33 H -0.000001 -0.000006 0.449658 -0.016425 -0.014067 34 H 0.001795 -0.000106 -0.016425 0.495305 -0.017143 35 H -0.000109 0.000365 -0.014067 -0.017143 0.477218 Mulliken atomic charges: 1 1 Mo 0.165756 2 O -0.172052 3 P 0.649917 4 C -0.840839 5 C -0.840724 6 C -0.851308 7 P 0.660449 8 C -0.841486 9 C -0.845278 10 C -0.846188 11 C -0.006218 12 O -0.178300 13 C -0.033344 14 C -0.005829 15 O -0.172206 16 C -0.033894 17 O -0.181452 18 H 0.226652 19 H 0.262657 20 H 0.249632 21 H 0.263459 22 H 0.226212 23 H 0.250581 24 H 0.238660 25 H 0.233799 26 H 0.235746 27 H 0.257475 28 H 0.225048 29 H 0.257438 30 H 0.257976 31 H 0.231930 32 H 0.232187 33 H 0.257697 34 H 0.231632 35 H 0.234215 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Mo 0.165756 2 O -0.172052 3 P 0.649917 4 C -0.101898 5 C -0.100471 6 C -0.143104 7 P 0.660449 8 C -0.101524 9 C -0.123185 10 C -0.122644 11 C -0.006218 12 O -0.178300 13 C -0.033344 14 C -0.005829 15 O -0.172206 16 C -0.033894 17 O -0.181452 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 35 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 Mo -2.029001 2 O -0.896575 3 P 0.900140 4 C -0.211384 5 C -0.211559 6 C -0.235718 7 P 0.886250 8 C -0.198880 9 C -0.214889 10 C -0.215300 11 C 1.228829 12 O -0.949130 13 C 1.203739 14 C 1.228217 15 O -0.896273 16 C 1.185758 17 O -0.944701 18 H -0.010129 19 H 0.044663 20 H 0.041295 21 H 0.046391 22 H -0.010150 23 H 0.041965 24 H -0.019080 25 H 0.029028 26 H 0.030368 27 H 0.041836 28 H -0.015854 29 H 0.041673 30 H 0.044989 31 H -0.013080 32 H 0.021963 33 H 0.044959 34 H -0.013255 35 H 0.022894 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Mo -2.029001 2 O -0.896575 3 P 0.900140 4 C -0.135556 5 C -0.133353 6 C -0.195402 7 P 0.886250 8 C -0.131225 9 C -0.161017 10 C -0.160701 11 C 1.228829 12 O -0.949130 13 C 1.203739 14 C 1.228217 15 O -0.896273 16 C 1.185758 17 O -0.944701 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 35 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 4977.2232 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1637 Y= 8.8750 Z= 0.0078 Tot= 8.8765 Quadrupole moment (field-independent basis, Debye-Ang): XX= -119.8000 YY= -139.7604 ZZ= -144.5870 XY= 0.3247 XZ= 0.0417 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.9158 YY= -5.0446 ZZ= -9.8712 XY= 0.3247 XZ= 0.0417 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.4881 YYY= 35.0157 ZZZ= -0.1348 XYY= 1.9563 XXY= 45.5855 XXZ= 0.0616 XZZ= -0.4636 YZZ= 2.4586 YYZ= 0.1408 XYZ= 0.0354 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3045.6841 YYYY= -2458.5626 ZZZZ= -1791.5195 XXXY= 5.6258 XXXZ= 0.2097 YYYX= -5.2321 YYYZ= 0.3710 ZZZX= 0.6648 ZZZY= -0.0931 XXYY= -965.6426 XXZZ= -764.1538 YYZZ= -635.2516 XXYZ= -0.2652 YYXZ= -0.4908 ZZXY= 2.1390 N-N= 1.241257782839D+03 E-N=-4.261092750539D+03 KE= 7.159211749587D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.21337 29.12427 2 (A)--O -19.21337 29.12430 3 (A)--O -19.19173 29.12438 4 (A)--O -19.19156 29.12436 5 (A)--O -10.30100 15.96798 6 (A)--O -10.30098 15.96819 7 (A)--O -10.28608 15.96781 8 (A)--O -10.28594 15.96785 9 (A)--O -10.20884 15.96383 10 (A)--O -10.20465 15.96376 11 (A)--O -10.20449 15.96380 12 (A)--O -10.19992 15.96376 13 (A)--O -10.19950 15.96377 14 (A)--O -10.19886 15.96374 15 (A)--O -2.44390 1.18092 16 (A)--O -1.47340 1.79445 17 (A)--O -1.46853 1.80198 18 (A)--O -1.46840 1.80198 19 (A)--O -1.12692 2.82073 20 (A)--O -1.12620 2.82263 21 (A)--O -1.10463 2.81056 22 (A)--O -1.10396 2.81529 23 (A)--O -0.79100 0.91965 24 (A)--O -0.78889 0.93386 25 (A)--O -0.71968 1.29634 26 (A)--O -0.71861 1.30233 27 (A)--O -0.71412 1.30772 28 (A)--O -0.71369 1.30334 29 (A)--O -0.57515 1.02915 30 (A)--O -0.56708 0.83811 31 (A)--O -0.55477 1.96325 32 (A)--O -0.53678 2.52461 33 (A)--O -0.53071 2.33772 34 (A)--O -0.52441 2.43483 35 (A)--O -0.47026 0.95233 36 (A)--O -0.46266 0.89869 37 (A)--O -0.45720 0.91949 38 (A)--O -0.45319 1.10586 39 (A)--O -0.45099 1.05530 40 (A)--O -0.45030 0.98324 41 (A)--O -0.44654 1.61588 42 (A)--O -0.44162 1.65024 43 (A)--O -0.44007 1.56530 44 (A)--O -0.43513 1.71547 45 (A)--O -0.43401 1.73940 46 (A)--O -0.43026 1.41086 47 (A)--O -0.42814 1.13769 48 (A)--O -0.42489 1.25888 49 (A)--O -0.42351 1.21883 50 (A)--O -0.42100 1.67479 51 (A)--O -0.41556 1.05079 52 (A)--O -0.41515 1.79280 53 (A)--O -0.41365 1.45899 54 (A)--O -0.41187 1.83998 55 (A)--O -0.40923 1.56743 56 (A)--O -0.40880 1.75165 57 (A)--O -0.40158 1.97490 58 (A)--O -0.37723 1.84388 59 (A)--O -0.36094 1.04154 60 (A)--O -0.35765 1.07446 61 (A)--O -0.35609 1.13936 62 (A)--O -0.35510 1.07300 63 (A)--O -0.29098 0.98351 64 (A)--O -0.28534 0.97341 65 (A)--O -0.21639 1.77567 66 (A)--O -0.21596 1.77579 67 (A)--O -0.20546 1.74991 68 (A)--V -0.05298 1.79948 69 (A)--V -0.05000 1.83234 70 (A)--V -0.01713 1.86482 71 (A)--V -0.01106 1.93217 72 (A)--V 0.00060 2.05256 73 (A)--V 0.00854 1.42341 74 (A)--V 0.02295 0.60042 75 (A)--V 0.02758 0.89002 76 (A)--V 0.02866 1.04527 77 (A)--V 0.04148 2.09243 78 (A)--V 0.04225 1.97539 79 (A)--V 0.05053 0.98550 80 (A)--V 0.05282 1.46208 81 (A)--V 0.05309 1.68689 82 (A)--V 0.05655 1.27328 83 (A)--V 0.06293 1.11883 84 (A)--V 0.06437 1.56561 85 (A)--V 0.06823 1.51029 86 (A)--V 0.08830 1.50523 87 (A)--V 0.09316 1.15084 88 (A)--V 0.12162 0.83230 89 (A)--V 0.12835 0.85613 90 (A)--V 0.13813 0.80822 91 (A)--V 0.14418 0.86183 92 (A)--V 0.14721 0.76445 93 (A)--V 0.16321 1.16766 94 (A)--V 0.16665 1.00953 95 (A)--V 0.17015 0.90131 96 (A)--V 0.17313 1.08976 97 (A)--V 0.18054 1.11186 98 (A)--V 0.18324 1.26847 99 (A)--V 0.19166 1.11021 100 (A)--V 0.19966 1.00284 101 (A)--V 0.20793 1.16193 102 (A)--V 0.21056 1.09427 103 (A)--V 0.21629 1.20966 104 (A)--V 0.22875 1.19779 105 (A)--V 0.24306 1.31710 106 (A)--V 0.24381 1.30856 107 (A)--V 0.24681 1.41488 108 (A)--V 0.25546 1.21167 109 (A)--V 0.25917 1.42102 110 (A)--V 0.26542 1.35894 111 (A)--V 0.26967 1.38821 112 (A)--V 0.28250 1.43395 113 (A)--V 0.28365 1.47934 114 (A)--V 0.30022 1.63171 115 (A)--V 0.30724 1.27858 116 (A)--V 0.30894 1.33367 117 (A)--V 0.31619 1.35252 118 (A)--V 0.32165 1.33849 119 (A)--V 0.32812 1.25983 120 (A)--V 0.32911 1.24157 121 (A)--V 0.34437 1.39198 122 (A)--V 0.34611 1.59244 123 (A)--V 0.35294 1.39031 124 (A)--V 0.36906 1.64576 125 (A)--V 0.37818 1.49711 126 (A)--V 0.38907 1.38877 127 (A)--V 0.40336 1.81917 128 (A)--V 0.41588 1.54383 129 (A)--V 0.42132 1.14016 130 (A)--V 0.42210 1.10185 131 (A)--V 0.42807 1.78863 132 (A)--V 0.43784 1.70110 133 (A)--V 0.44927 1.50501 134 (A)--V 0.47108 1.62338 135 (A)--V 0.49233 1.61800 136 (A)--V 0.50431 1.65584 137 (A)--V 0.50900 1.67249 138 (A)--V 0.52075 1.78595 139 (A)--V 0.55260 1.76926 140 (A)--V 0.56025 2.01881 141 (A)--V 0.56255 1.92176 142 (A)--V 0.58071 2.31754 143 (A)--V 0.58169 2.26307 144 (A)--V 0.59618 1.94555 145 (A)--V 0.62391 2.18671 146 (A)--V 0.63454 2.19661 147 (A)--V 0.65373 2.28228 148 (A)--V 0.66068 1.86164 149 (A)--V 0.67241 2.08444 150 (A)--V 0.69385 2.89942 151 (A)--V 0.69898 2.96954 152 (A)--V 0.70246 1.99650 153 (A)--V 0.70931 3.15113 154 (A)--V 0.73301 2.31056 155 (A)--V 0.73548 3.17302 156 (A)--V 0.80193 2.16922 157 (A)--V 0.80688 2.40382 158 (A)--V 0.82680 2.58276 159 (A)--V 0.82980 2.48401 160 (A)--V 0.85482 2.22028 161 (A)--V 0.88046 2.46505 162 (A)--V 0.88368 2.10879 163 (A)--V 0.89242 2.13288 164 (A)--V 0.93847 2.38566 165 (A)--V 0.94767 2.55731 166 (A)--V 0.95816 2.60537 167 (A)--V 0.96999 2.53748 168 (A)--V 0.97472 2.63021 169 (A)--V 1.03882 2.69124 170 (A)--V 1.06272 2.77015 171 (A)--V 1.06927 2.74851 172 (A)--V 1.07560 2.47018 173 (A)--V 1.08933 2.74385 174 (A)--V 1.10249 2.78611 175 (A)--V 1.10751 2.58021 176 (A)--V 1.10925 2.64057 177 (A)--V 1.11325 2.77876 178 (A)--V 1.14338 2.65668 179 (A)--V 1.14593 2.61009 180 (A)--V 1.15657 2.62429 181 (A)--V 1.16351 2.64404 182 (A)--V 1.17249 2.68339 183 (A)--V 1.17457 2.63202 184 (A)--V 1.19015 2.66501 185 (A)--V 1.20613 2.54841 186 (A)--V 1.22371 2.53902 187 (A)--V 1.23464 2.58050 188 (A)--V 1.25459 2.56344 189 (A)--V 1.30921 2.69745 190 (A)--V 1.31945 2.72172 191 (A)--V 1.34816 2.70047 192 (A)--V 1.35907 2.75430 193 (A)--V 1.37503 2.73026 194 (A)--V 1.72697 4.15414 195 (A)--V 1.82167 4.23752 196 (A)--V 1.86170 4.26240 197 (A)--V 1.86632 4.26410 198 (A)--V 13.62339 3.42669 199 (A)--V 16.36514 3.65185 200 (A)--V 18.96365 4.18713 Total kinetic energy from orbitals= 7.159211749587D+02 Exact polarizability: 224.302 1.182 207.732 -0.146 -0.042 210.754 Approx polarizability: 372.178 1.335 354.234 -0.617 -0.162 483.433 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: metalligandcis freqency Storage needed: 123910 in NPA, 161847 in NBO ( 86501045 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Mo 1 S Cor( 4S) 1.97796 -2.29949 2 Mo 1 S Val( 5S) 0.40605 0.52831 3 Mo 1 S Ryd( 6S) 0.00313 10.66793 4 Mo 1 px Cor( 4p) 1.98972 -1.42338 5 Mo 1 px Val( 6p) 0.33705 0.26868 6 Mo 1 px Ryd( 5p) 0.00128 0.24415 7 Mo 1 py Cor( 4p) 1.99028 -1.42441 8 Mo 1 py Val( 5p) 0.34131 0.23344 9 Mo 1 py Ryd( 6p) 0.00149 0.38407 10 Mo 1 pz Cor( 4p) 1.99033 -1.42192 11 Mo 1 pz Val( 6p) 0.36608 0.18765 12 Mo 1 pz Ryd( 5p) 0.00137 0.17597 13 Mo 1 dxy Val( 4d) 1.07047 -0.15812 14 Mo 1 dxy Ryd( 5d) 0.00470 0.63939 15 Mo 1 dxz Val( 4d) 1.47488 -0.15055 16 Mo 1 dxz Ryd( 5d) 0.00195 0.57593 17 Mo 1 dyz Val( 4d) 1.46176 -0.14874 18 Mo 1 dyz Ryd( 5d) 0.00241 0.57799 19 Mo 1 dx2y2 Val( 4d) 1.52577 -0.15224 20 Mo 1 dx2y2 Ryd( 5d) 0.00301 0.55820 21 Mo 1 dz2 Val( 4d) 1.07848 -0.18002 22 Mo 1 dz2 Ryd( 5d) 0.00515 0.73381 23 O 2 S Cor( 1S) 1.99983 -18.96522 24 O 2 S Val( 2S) 1.72474 -0.97301 25 O 2 S Ryd( 3S) 0.00152 2.13469 26 O 2 px Val( 2p) 1.55106 -0.31636 27 O 2 px Ryd( 3p) 0.00095 0.83591 28 O 2 py Val( 2p) 1.54975 -0.31621 29 O 2 py Ryd( 3p) 0.00092 0.83544 30 O 2 pz Val( 2p) 1.64957 -0.39595 31 O 2 pz Ryd( 3p) 0.00118 0.72665 32 P 3 S Val( 3S) 1.21934 -0.25898 33 P 3 S Ryd( 4S) 0.00185 16.04215 34 P 3 px Val( 3p) 1.01391 -0.10784 35 P 3 px Ryd( 4p) 0.00454 0.68493 36 P 3 py Val( 3p) 0.88341 -0.09980 37 P 3 py Ryd( 4p) 0.00355 0.70262 38 P 3 pz Val( 3p) 0.77408 -0.10295 39 P 3 pz Ryd( 4p) 0.00276 0.65258 40 C 4 S Cor( 1S) 1.99938 -10.07706 41 C 4 S Val( 2S) 1.18655 -0.32762 42 C 4 S Ryd( 3S) 0.00162 1.07109 43 C 4 px Val( 2p) 1.23204 -0.11467 44 C 4 px Ryd( 3p) 0.00194 0.34361 45 C 4 py Val( 2p) 1.27030 -0.10722 46 C 4 py Ryd( 3p) 0.00197 0.35375 47 C 4 pz Val( 2p) 1.21977 -0.12024 48 C 4 pz Ryd( 3p) 0.00335 0.31715 49 C 5 S Cor( 1S) 1.99938 -10.07663 50 C 5 S Val( 2S) 1.18646 -0.32711 51 C 5 S Ryd( 3S) 0.00164 1.07060 52 C 5 px Val( 2p) 1.22755 -0.11552 53 C 5 px Ryd( 3p) 0.00203 0.34127 54 C 5 py Val( 2p) 1.26982 -0.10689 55 C 5 py Ryd( 3p) 0.00203 0.35461 56 C 5 pz Val( 2p) 1.22447 -0.11856 57 C 5 pz Ryd( 3p) 0.00319 0.31880 58 C 6 S Cor( 1S) 1.99936 -10.08577 59 C 6 S Val( 2S) 1.18630 -0.33656 60 C 6 S Ryd( 3S) 0.00151 1.07358 61 C 6 px Val( 2p) 1.26269 -0.11675 62 C 6 px Ryd( 3p) 0.00218 0.39920 63 C 6 py Val( 2p) 1.20175 -0.13618 64 C 6 py Ryd( 3p) 0.00299 0.29150 65 C 6 pz Val( 2p) 1.25851 -0.11413 66 C 6 pz Ryd( 3p) 0.00174 0.33190 67 P 7 S Val( 3S) 1.21968 -0.26028 68 P 7 S Ryd( 4S) 0.00182 16.05469 69 P 7 px Val( 3p) 0.99957 -0.10622 70 P 7 px Ryd( 4p) 0.00455 0.68099 71 P 7 py Val( 3p) 0.90595 -0.10252 72 P 7 py Ryd( 4p) 0.00375 0.67544 73 P 7 pz Val( 3p) 0.76499 -0.10096 74 P 7 pz Ryd( 4p) 0.00270 0.67561 75 C 8 S Cor( 1S) 1.99938 -10.07608 76 C 8 S Val( 2S) 1.18686 -0.32666 77 C 8 S Ryd( 3S) 0.00164 1.07699 78 C 8 px Val( 2p) 1.19112 -0.12155 79 C 8 px Ryd( 3p) 0.00263 0.33304 80 C 8 py Val( 2p) 1.25465 -0.10855 81 C 8 py Ryd( 3p) 0.00302 0.38454 82 C 8 pz Val( 2p) 1.27530 -0.10819 83 C 8 pz Ryd( 3p) 0.00187 0.33339 84 C 9 S Cor( 1S) 1.99937 -10.08169 85 C 9 S Val( 2S) 1.18586 -0.33172 86 C 9 S Ryd( 3S) 0.00155 1.06385 87 C 9 px Val( 2p) 1.25740 -0.11044 88 C 9 px Ryd( 3p) 0.00160 0.35771 89 C 9 py Val( 2p) 1.23361 -0.11928 90 C 9 py Ryd( 3p) 0.00196 0.32355 91 C 9 pz Val( 2p) 1.22986 -0.12544 92 C 9 pz Ryd( 3p) 0.00327 0.30993 93 C 10 S Cor( 1S) 1.99937 -10.08152 94 C 10 S Val( 2S) 1.18585 -0.33166 95 C 10 S Ryd( 3S) 0.00155 1.06342 96 C 10 px Val( 2p) 1.25755 -0.11041 97 C 10 px Ryd( 3p) 0.00161 0.35796 98 C 10 py Val( 2p) 1.23395 -0.11898 99 C 10 py Ryd( 3p) 0.00194 0.32426 100 C 10 pz Val( 2p) 1.22940 -0.12544 101 C 10 pz Ryd( 3p) 0.00329 0.31010 102 C 11 S Cor( 1S) 1.99907 -10.15920 103 C 11 S Val( 2S) 1.16899 -0.31534 104 C 11 S Ryd( 3S) 0.02740 1.25581 105 C 11 px Val( 2p) 0.63111 -0.11021 106 C 11 px Ryd( 3p) 0.00340 0.44578 107 C 11 py Val( 2p) 0.62869 -0.10989 108 C 11 py Ryd( 3p) 0.00350 0.44873 109 C 11 pz Val( 2p) 0.79107 0.00875 110 C 11 pz Ryd( 3p) 0.01951 0.87249 111 O 12 S Cor( 1S) 1.99983 -18.94395 112 O 12 S Val( 2S) 1.72157 -0.94978 113 O 12 S Ryd( 3S) 0.00147 2.21414 114 O 12 px Val( 2p) 1.60038 -0.33033 115 O 12 px Ryd( 3p) 0.00128 0.80569 116 O 12 py Val( 2p) 1.61051 -0.34101 117 O 12 py Ryd( 3p) 0.00120 0.77138 118 O 12 pz Val( 2p) 1.55198 -0.29546 119 O 12 pz Ryd( 3p) 0.00092 0.85779 120 C 13 S Cor( 1S) 1.99886 -10.14489 121 C 13 S Val( 2S) 1.11653 -0.28498 122 C 13 S Ryd( 3S) 0.02389 1.30019 123 C 13 px Val( 2p) 0.71509 -0.04926 124 C 13 px Ryd( 3p) 0.01116 0.70421 125 C 13 py Val( 2p) 0.74175 -0.03420 126 C 13 py Ryd( 3p) 0.01391 0.64365 127 C 13 pz Val( 2p) 0.64104 -0.09801 128 C 13 pz Ryd( 3p) 0.00413 0.42043 129 C 14 S Cor( 1S) 1.99907 -10.15922 130 C 14 S Val( 2S) 1.16901 -0.31533 131 C 14 S Ryd( 3S) 0.02744 1.25402 132 C 14 px Val( 2p) 0.63106 -0.11030 133 C 14 px Ryd( 3p) 0.00333 0.44538 134 C 14 py Val( 2p) 0.62874 -0.10997 135 C 14 py Ryd( 3p) 0.00345 0.44699 136 C 14 pz Val( 2p) 0.79110 0.00881 137 C 14 pz Ryd( 3p) 0.01950 0.87182 138 O 15 S Cor( 1S) 1.99983 -18.96526 139 O 15 S Val( 2S) 1.72477 -0.97300 140 O 15 S Ryd( 3S) 0.00152 2.13518 141 O 15 px Val( 2p) 1.55105 -0.31636 142 O 15 px Ryd( 3p) 0.00095 0.83548 143 O 15 py Val( 2p) 1.54982 -0.31621 144 O 15 py Ryd( 3p) 0.00093 0.83570 145 O 15 pz Val( 2p) 1.64953 -0.39592 146 O 15 pz Ryd( 3p) 0.00118 0.72585 147 C 16 S Cor( 1S) 1.99885 -10.14492 148 C 16 S Val( 2S) 1.11599 -0.28459 149 C 16 S Ryd( 3S) 0.02430 1.28711 150 C 16 px Val( 2p) 0.72962 -0.04158 151 C 16 px Ryd( 3p) 0.01205 0.71682 152 C 16 py Val( 2p) 0.73075 -0.04552 153 C 16 py Ryd( 3p) 0.01201 0.62133 154 C 16 pz Val( 2p) 0.64247 -0.09834 155 C 16 pz Ryd( 3p) 0.00404 0.42236 156 O 17 S Cor( 1S) 1.99983 -18.94442 157 O 17 S Val( 2S) 1.72168 -0.95017 158 O 17 S Ryd( 3S) 0.00142 2.24083 159 O 17 px Val( 2p) 1.60866 -0.33808 160 O 17 px Ryd( 3p) 0.00133 0.79201 161 O 17 py Val( 2p) 1.60450 -0.33398 162 O 17 py Ryd( 3p) 0.00125 0.78438 163 O 17 pz Val( 2p) 1.55307 -0.29586 164 O 17 pz Ryd( 3p) 0.00092 0.85599 165 H 18 S Val( 1S) 0.76581 0.07594 166 H 18 S Ryd( 2S) 0.00143 0.84966 167 H 19 S Val( 1S) 0.74563 0.09115 168 H 19 S Ryd( 2S) 0.00064 0.88077 169 H 20 S Val( 1S) 0.75180 0.08416 170 H 20 S Ryd( 2S) 0.00073 0.88309 171 H 21 S Val( 1S) 0.74550 0.09173 172 H 21 S Ryd( 2S) 0.00066 0.88772 173 H 22 S Val( 1S) 0.76595 0.07608 174 H 22 S Ryd( 2S) 0.00143 0.84760 175 H 23 S Val( 1S) 0.75155 0.08487 176 H 23 S Ryd( 2S) 0.00073 0.88593 177 H 24 S Val( 1S) 0.76122 0.07131 178 H 24 S Ryd( 2S) 0.00157 0.85017 179 H 25 S Val( 1S) 0.76211 0.06784 180 H 25 S Ryd( 2S) 0.00083 0.90680 181 H 26 S Val( 1S) 0.76083 0.06825 182 H 26 S Ryd( 2S) 0.00083 0.89922 183 H 27 S Val( 1S) 0.74681 0.09048 184 H 27 S Ryd( 2S) 0.00064 0.86703 185 H 28 S Val( 1S) 0.76632 0.07740 186 H 28 S Ryd( 2S) 0.00140 0.86755 187 H 29 S Val( 1S) 0.74687 0.09047 188 H 29 S Ryd( 2S) 0.00064 0.86673 189 H 30 S Val( 1S) 0.74798 0.08376 190 H 30 S Ryd( 2S) 0.00075 0.87982 191 H 31 S Val( 1S) 0.76406 0.07245 192 H 31 S Ryd( 2S) 0.00148 0.84247 193 H 32 S Val( 1S) 0.76427 0.07057 194 H 32 S Ryd( 2S) 0.00078 0.92337 195 H 33 S Val( 1S) 0.74804 0.08384 196 H 33 S Ryd( 2S) 0.00074 0.87941 197 H 34 S Val( 1S) 0.76413 0.07244 198 H 34 S Ryd( 2S) 0.00148 0.84300 199 H 35 S Val( 1S) 0.76369 0.07104 200 H 35 S Ryd( 2S) 0.00081 0.92513 [ 48 electrons found in the effective core potential] WARNING: 4 low occupancy (<1.9990e) core orbitals found on Mo 1 1 low occupancy (<1.9990e) core orbital found on C 13 1 low occupancy (<1.9990e) core orbital found on C 16 WARNING: Population inversion found on atom Mo 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Mo 1 -2.03462 35.94829 8.06185 0.02448 44.03462 O 2 -0.47953 1.99983 6.47512 0.00458 8.47953 P 3 1.09656 10.00000 3.89074 0.01270 13.90344 C 4 -0.91692 1.99938 4.90866 0.00888 6.91692 C 5 -0.91657 1.99938 4.90830 0.00889 6.91657 C 6 -0.91705 1.99936 4.90926 0.00842 6.91705 P 7 1.09697 10.00000 3.89020 0.01284 13.90303 C 8 -0.91646 1.99938 4.90793 0.00916 6.91646 C 9 -0.91448 1.99937 4.90673 0.00838 6.91448 C 10 -0.91452 1.99937 4.90676 0.00839 6.91452 C 11 0.72728 1.99907 3.21985 0.05381 5.27272 O 12 -0.48914 1.99983 6.48444 0.00487 8.48914 C 13 0.73363 1.99886 3.21442 0.05309 5.26637 C 14 0.72731 1.99907 3.21991 0.05372 5.27269 O 15 -0.47958 1.99983 6.47517 0.00458 8.47958 C 16 0.72992 1.99885 3.21883 0.05239 5.27008 O 17 -0.49267 1.99983 6.48792 0.00493 8.49267 H 18 0.23277 0.00000 0.76581 0.00143 0.76723 H 19 0.25373 0.00000 0.74563 0.00064 0.74627 H 20 0.24747 0.00000 0.75180 0.00073 0.75253 H 21 0.25384 0.00000 0.74550 0.00066 0.74616 H 22 0.23262 0.00000 0.76595 0.00143 0.76738 H 23 0.24772 0.00000 0.75155 0.00073 0.75228 H 24 0.23722 0.00000 0.76122 0.00157 0.76278 H 25 0.23706 0.00000 0.76211 0.00083 0.76294 H 26 0.23834 0.00000 0.76083 0.00083 0.76166 H 27 0.25256 0.00000 0.74681 0.00064 0.74744 H 28 0.23228 0.00000 0.76632 0.00140 0.76772 H 29 0.25250 0.00000 0.74687 0.00064 0.74750 H 30 0.25128 0.00000 0.74798 0.00075 0.74872 H 31 0.23446 0.00000 0.76406 0.00148 0.76554 H 32 0.23495 0.00000 0.76427 0.00078 0.76505 H 33 0.25122 0.00000 0.74804 0.00074 0.74878 H 34 0.23438 0.00000 0.76413 0.00148 0.76562 H 35 0.23551 0.00000 0.76369 0.00081 0.76449 ======================================================================= * Total * 0.00000 83.93969 97.70866 0.35165 182.00000 Natural Population -------------------------------------------------------- Effective Core 48.00000 Core 35.93969 ( 99.8325% of 36) Valence 97.70866 ( 99.7027% of 98) Natural Minimal Basis 181.64835 ( 99.8068% of 182) Natural Rydberg Basis 0.35165 ( 0.1932% of 182) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Mo 1 [core]5S( 0.41)4d( 6.61)5p( 0.34)5d( 0.02)6p( 0.70) O 2 [core]2S( 1.72)2p( 4.75) P 3 [core]3S( 1.22)3p( 2.67)4p( 0.01) C 4 [core]2S( 1.19)2p( 3.72)3p( 0.01) C 5 [core]2S( 1.19)2p( 3.72)3p( 0.01) C 6 [core]2S( 1.19)2p( 3.72)3p( 0.01) P 7 [core]3S( 1.22)3p( 2.67)4p( 0.01) C 8 [core]2S( 1.19)2p( 3.72)3p( 0.01) C 9 [core]2S( 1.19)2p( 3.72)3p( 0.01) C 10 [core]2S( 1.19)2p( 3.72)3p( 0.01) C 11 [core]2S( 1.17)2p( 2.05)3S( 0.03)3p( 0.03) O 12 [core]2S( 1.72)2p( 4.76) C 13 [core]2S( 1.12)2p( 2.10)3S( 0.02)3p( 0.03) C 14 [core]2S( 1.17)2p( 2.05)3S( 0.03)3p( 0.03) O 15 [core]2S( 1.72)2p( 4.75) C 16 [core]2S( 1.12)2p( 2.10)3S( 0.02)3p( 0.03) O 17 [core]2S( 1.72)2p( 4.77) H 18 1S( 0.77) H 19 1S( 0.75) H 20 1S( 0.75) H 21 1S( 0.75) H 22 1S( 0.77) H 23 1S( 0.75) H 24 1S( 0.76) H 25 1S( 0.76) H 26 1S( 0.76) H 27 1S( 0.75) H 28 1S( 0.77) H 29 1S( 0.75) H 30 1S( 0.75) H 31 1S( 0.76) H 32 1S( 0.76) H 33 1S( 0.75) H 34 1S( 0.76) H 35 1S( 0.76) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 179.12621 2.87379 18 42 0 7 5 14 0.27 2(2) 1.90 179.12621 2.87379 18 42 0 7 5 14 0.27 3(1) 1.80 179.12621 2.87379 18 42 0 7 3 14 0.27 4(2) 1.80 179.12621 2.87379 18 42 0 7 3 14 0.27 5(1) 1.70 179.05630 2.94370 18 42 0 7 3 10 0.26 6(2) 1.70 179.04980 2.95020 18 42 0 7 3 10 0.27 7(3) 1.70 179.05630 2.94370 18 42 0 7 3 10 0.26 8(1) 1.60 178.69780 3.30220 18 42 0 7 3 8 1.04 The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000000) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.200 to 0.250 and the NBO search repeated. The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000000) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.250 to 0.300 and the NBO search repeated. The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000000) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.300 to 0.350 and the NBO search repeated. The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000000) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.350 to 0.400 and the NBO search repeated. The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000000) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.400 to 0.450 and the NBO search repeated. 9(2) 1.60 178.61676 3.38324 18 42 0 7 3 8 1.05 10(3) 1.60 178.71818 3.28182 18 42 0 7 3 12 1.08 11(4) 1.60 179.12621 2.87379 18 42 0 7 3 14 0.27 The hybrids on atom 1 are linearly dependent. An eigenvalue ( 0.000000) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.450 to 0.500 and the NBO search repeated. 12(5) 1.60 178.63606 3.36394 18 42 0 7 3 8 1.04 13(6) 1.60 178.64144 3.35856 18 42 0 7 3 8 1.08 14(7) 1.60 178.61645 3.38355 18 42 0 7 3 8 1.05 15(8) 1.60 178.71800 3.28200 18 42 0 7 3 12 1.08 16(9) 1.60 179.12621 2.87379 18 42 0 7 3 14 0.27 17(1) 1.50 176.22930 5.77070 18 36 0 13 0 8 1.08 18(2) 1.50 176.22919 5.77081 18 36 0 13 0 8 1.08 19(3) 1.50 176.22930 5.77070 18 36 0 13 0 8 1.08 20(1) 1.60 179.12621 2.87379 18 42 0 7 3 14 0.27 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 4 low occupancy (<1.9990e) core orbitals found on Mo 1 1 low occupancy (<1.9990e) core orbital found on C 13 1 low occupancy (<1.9990e) core orbital found on C 16 -------------------------------------------------------- Effective Core 48.00000 Core 35.93962 ( 99.832% of 36) Valence Lewis 95.18660 ( 97.129% of 98) ================== ============================ Total Lewis 179.12621 ( 98.421% of 182) ----------------------------------------------------- Valence non-Lewis 2.66093 ( 1.462% of 182) Rydberg non-Lewis 0.21286 ( 0.117% of 182) ================== ============================ Total non-Lewis 2.87379 ( 1.579% of 182) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.88297) BD ( 1)Mo 1 - P 3 ( 25.78%) 0.5078*Mo 1 s( 13.61%)p 4.02( 54.73%)d 2.33( 31.67%) -0.0032 0.3683 0.0199 -0.0011 0.5249 -0.0123 -0.0001 0.5209 -0.0143 0.0000 0.0018 0.0001 0.4553 -0.0358 0.0003 0.0001 0.0013 0.0001 -0.1726 -0.0012 -0.2789 0.0241 ( 74.22%) 0.8615* P 3 s( 38.15%)p 1.62( 61.85%) 0.6174 -0.0195 -0.6252 0.0336 -0.4750 0.0282 -0.0009 0.0000 2. (1.88493) BD ( 1)Mo 1 - P 7 ( 26.06%) 0.5105*Mo 1 s( 13.84%)p 3.85( 53.22%)d 2.38( 32.94%) -0.0031 0.3715 0.0186 0.0010 -0.5415 0.0136 0.0000 0.4884 -0.0128 0.0000 -0.0014 0.0000 -0.4697 0.0354 0.0004 0.0000 -0.0006 -0.0001 -0.1532 -0.0027 -0.2891 0.0231 ( 73.94%) 0.8599* P 7 s( 38.07%)p 1.63( 61.93%) 0.6167 -0.0195 0.6128 -0.0330 -0.4918 0.0288 -0.0007 0.0000 3. (1.92630) BD ( 1)Mo 1 - C 11 ( 30.47%) 0.5520*Mo 1 s( 17.04%)p 2.56( 43.70%)d 2.30( 39.26%) -0.0031 0.4128 0.0039 0.0000 -0.0074 0.0000 0.0004 0.0233 -0.0019 0.0002 0.6605 0.0120 0.0002 0.0002 -0.0286 0.0019 0.2501 0.0007 0.0088 0.0008 0.5728 -0.0331 ( 69.53%) 0.8338* C 11 s( 69.42%)p 0.44( 30.58%) 0.0003 0.8320 -0.0436 0.0113 0.0008 0.0158 -0.0021 -0.5515 -0.0359 4. (1.91026) BD ( 1)Mo 1 - C 13 ( 32.59%) 0.5709*Mo 1 s( 19.09%)p 2.09( 39.98%)d 2.14( 40.93%) -0.0019 0.4369 -0.0053 0.0012 -0.4518 0.0000 0.0013 -0.4424 -0.0014 0.0000 -0.0022 -0.0001 0.5424 -0.0264 0.0034 -0.0001 0.0026 -0.0001 0.1501 0.0012 -0.3027 0.0162 ( 67.41%) 0.8210* C 13 s( 68.33%)p 0.46( 31.67%) 0.0003 0.8255 -0.0437 0.3491 0.0274 0.4396 0.0291 0.0020 0.0002 5. (1.92632) BD ( 1)Mo 1 - C 14 ( 30.48%) 0.5521*Mo 1 s( 17.03%)p 2.56( 43.69%)d 2.31( 39.27%) -0.0031 0.4127 0.0037 0.0000 -0.0033 0.0002 0.0004 0.0242 -0.0017 -0.0002 -0.6604 -0.0121 0.0010 0.0000 0.0210 -0.0013 -0.2520 -0.0006 0.0088 0.0009 0.5723 -0.0334 ( 69.52%) 0.8338* C 14 s( 69.41%)p 0.44( 30.59%) 0.0003 0.8320 -0.0436 0.0069 0.0006 0.0152 -0.0020 0.5516 0.0359 6. (1.91253) BD ( 1)Mo 1 - C 16 ( 33.06%) 0.5749*Mo 1 s( 18.95%)p 2.04( 38.62%)d 2.24( 42.42%) -0.0019 0.4353 -0.0048 -0.0013 0.4736 0.0004 0.0010 -0.4025 -0.0026 0.0000 0.0018 0.0000 -0.5196 0.0273 0.0027 -0.0001 -0.0021 0.0001 0.2572 -0.0012 -0.2950 0.0180 ( 66.94%) 0.8182* C 16 s( 68.29%)p 0.46( 31.71%) 0.0003 0.8252 -0.0440 -0.3829 -0.0288 0.4110 0.0266 -0.0015 0.0000 7. (1.99792) BD ( 1) O 2 - C 11 ( 70.12%) 0.8374* O 2 s( 43.44%)p 1.30( 56.56%) 0.0000 -0.6587 -0.0232 -0.0192 0.0007 0.0549 -0.0007 0.7494 -0.0256 ( 29.88%) 0.5466* C 11 s( 32.93%)p 2.04( 67.07%) 0.0002 -0.5480 -0.1705 0.0190 -0.0017 0.0194 -0.0005 -0.8163 0.0602 8. (1.99467) BD ( 2) O 2 - C 11 ( 75.46%) 0.8687* O 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0065 0.0001 0.9574 0.0016 0.2886 0.0005 0.0091 0.0003 ( 24.54%) 0.4954* C 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0005 0.0015 0.9568 0.0160 0.2890 0.0038 0.0285 0.0008 9. (1.99442) BD ( 3) O 2 - C 11 ( 75.42%) 0.8685* O 2 s( 0.05%)p99.99( 99.95%) 0.0000 0.0227 0.0011 -0.2877 -0.0006 0.9557 0.0015 -0.0574 0.0007 ( 24.58%) 0.4958* C 11 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0024 0.0035 -0.2895 -0.0049 0.9569 0.0139 0.0171 0.0039 10. (1.98132) BD ( 1) P 3 - C 4 ( 40.85%) 0.6391* P 3 s( 20.63%)p 3.85( 79.37%) 0.4540 0.0145 0.5113 0.0081 -0.0845 -0.0023 0.7243 0.0199 ( 59.15%) 0.7691* C 4 s( 24.26%)p 3.12( 75.74%) 0.0003 0.4922 -0.0180 -0.5281 -0.0154 0.0561 0.0004 -0.6890 -0.0187 11. (1.98129) BD ( 1) P 3 - C 5 ( 40.88%) 0.6393* P 3 s( 20.61%)p 3.85( 79.39%) 0.4537 0.0143 0.5499 0.0094 -0.1330 -0.0034 -0.6880 -0.0188 ( 59.12%) 0.7689* C 5 s( 24.24%)p 3.13( 75.76%) 0.0003 0.4920 -0.0181 -0.5641 -0.0166 0.1016 0.0014 0.6546 0.0177 12. (1.98134) BD ( 1) P 3 - C 6 ( 40.10%) 0.6332* P 3 s( 20.61%)p 3.85( 79.39%) 0.4536 0.0189 -0.2096 -0.0150 0.8649 0.0205 -0.0355 -0.0009 ( 59.90%) 0.7740* C 6 s( 24.55%)p 3.07( 75.45%) 0.0003 0.4951 -0.0182 0.1396 0.0102 -0.8562 -0.0228 0.0353 0.0011 13. (1.99373) BD ( 1) C 4 - H 18 ( 61.85%) 0.7864* C 4 s( 25.59%)p 2.91( 74.41%) 0.0000 0.5059 0.0060 0.6487 -0.0129 0.5610 0.0017 -0.0896 -0.0164 ( 38.15%) 0.6177* H 18 s(100.00%) 1.0000 0.0027 14. (1.98982) BD ( 1) C 4 - H 19 ( 62.66%) 0.7916* C 4 s( 25.04%)p 2.99( 74.96%) -0.0001 0.5003 0.0070 0.3128 -0.0114 -0.8054 0.0033 0.0526 -0.0153 ( 37.34%) 0.6110* H 19 s(100.00%) 1.0000 0.0005 15. (1.98998) BD ( 1) C 4 - H 20 ( 62.36%) 0.7897* C 4 s( 24.97%)p 3.00( 75.03%) -0.0001 0.4997 0.0075 -0.4497 -0.0101 0.1831 0.0019 0.7170 -0.0169 ( 37.64%) 0.6135* H 20 s(100.00%) 1.0000 0.0006 16. (1.98979) BD ( 1) C 5 - H 21 ( 62.67%) 0.7917* C 5 s( 25.06%)p 2.99( 74.94%) -0.0001 0.5006 0.0070 0.3139 -0.0120 -0.8063 0.0041 0.0189 0.0146 ( 37.33%) 0.6110* H 21 s(100.00%) 1.0000 0.0006 17. (1.99376) BD ( 1) C 5 - H 22 ( 61.84%) 0.7864* C 5 s( 25.59%)p 2.91( 74.41%) 0.0000 0.5059 0.0060 0.6438 -0.0139 0.5673 0.0027 0.0859 0.0153 ( 38.16%) 0.6177* H 22 s(100.00%) 1.0000 0.0027 18. (1.98999) BD ( 1) C 5 - H 23 ( 62.38%) 0.7898* C 5 s( 24.98%)p 3.00( 75.02%) -0.0001 0.4997 0.0076 -0.4106 -0.0108 0.1333 0.0033 -0.7506 0.0163 ( 37.62%) 0.6134* H 23 s(100.00%) 1.0000 0.0006 19. (1.99332) BD ( 1) C 6 - H 24 ( 62.09%) 0.7880* C 6 s( 25.63%)p 2.90( 74.37%) 0.0000 0.5063 0.0047 0.7547 0.0042 0.4166 -0.0209 0.0080 0.0008 ( 37.91%) 0.6157* H 24 s(100.00%) 1.0000 0.0030 20. (1.99106) BD ( 1) C 6 - H 25 ( 61.87%) 0.7866* C 6 s( 24.85%)p 3.02( 75.15%) 0.0000 0.4984 0.0082 -0.4744 0.0021 0.2394 -0.0185 0.6847 -0.0032 ( 38.13%) 0.6175* H 25 s(100.00%) 1.0000 0.0005 21. (1.99098) BD ( 1) C 6 - H 26 ( 61.93%) 0.7870* C 6 s( 24.85%)p 3.02( 75.15%) 0.0000 0.4984 0.0079 -0.4311 0.0019 0.1883 -0.0180 -0.7279 0.0047 ( 38.07%) 0.6170* H 26 s(100.00%) 1.0000 0.0005 22. (1.98111) BD ( 1) P 7 - C 8 ( 41.00%) 0.6403* P 7 s( 20.84%)p 3.80( 79.16%) 0.4563 0.0143 -0.7888 -0.0170 -0.4110 -0.0132 0.0039 0.0000 ( 59.00%) 0.7681* C 8 s( 24.20%)p 3.13( 75.80%) 0.0003 0.4916 -0.0181 0.7928 0.0216 0.3590 0.0075 -0.0038 -0.0001 23. (1.98155) BD ( 1) P 7 - C 9 ( 40.43%) 0.6359* P 7 s( 20.53%)p 3.87( 79.47%) 0.4528 0.0167 -0.0180 0.0054 0.5440 0.0118 0.7057 0.0189 ( 59.57%) 0.7718* C 9 s( 24.41%)p 3.10( 75.59%) 0.0003 0.4938 -0.0181 0.0654 0.0006 -0.5448 -0.0147 -0.6739 -0.0201 24. (1.98154) BD ( 1) P 7 - C 10 ( 40.45%) 0.6360* P 7 s( 20.57%)p 3.86( 79.43%) 0.4532 0.0167 -0.0229 0.0053 0.5403 0.0116 -0.7080 -0.0191 ( 59.55%) 0.7717* C 10 s( 24.40%)p 3.10( 75.60%) 0.0003 0.4936 -0.0180 0.0705 0.0007 -0.5419 -0.0145 0.6758 0.0201 25. (1.98960) BD ( 1) C 8 - H 27 ( 62.60%) 0.7912* C 8 s( 25.03%)p 2.99( 74.97%) 0.0000 0.5003 0.0069 -0.0908 0.0185 -0.4929 0.0084 -0.7057 0.0017 ( 37.40%) 0.6115* H 27 s(100.00%) 1.0000 0.0006 26. (1.99346) BD ( 1) C 8 - H 28 ( 61.82%) 0.7863* C 8 s( 25.59%)p 2.91( 74.41%) 0.0000 0.5059 0.0067 -0.5962 0.0191 0.6230 0.0103 0.0009 -0.0001 ( 38.18%) 0.6179* H 28 s(100.00%) 1.0000 0.0027 27. (1.98962) BD ( 1) C 8 - H 29 ( 62.60%) 0.7912* C 8 s( 25.03%)p 2.99( 74.97%) 0.0000 0.5003 0.0069 -0.0855 0.0185 -0.4899 0.0084 0.7085 -0.0019 ( 37.40%) 0.6116* H 29 s(100.00%) 1.0000 0.0006 28. (1.99002) BD ( 1) C 9 - H 30 ( 62.56%) 0.7909* C 9 s( 25.06%)p 2.99( 74.94%) 0.0000 0.5005 0.0065 -0.0363 0.0004 -0.4577 -0.0102 0.7337 -0.0151 ( 37.44%) 0.6119* H 30 s(100.00%) 1.0000 0.0006 29. (1.99361) BD ( 1) C 9 - H 31 ( 61.94%) 0.7870* C 9 s( 25.61%)p 2.91( 74.39%) 0.0000 -0.5060 -0.0051 0.7135 -0.0025 -0.4770 0.0126 0.0835 0.0157 ( 38.06%) 0.6169* H 31 s(100.00%) -1.0000 -0.0028 30. (1.99083) BD ( 1) C 9 - H 32 ( 61.76%) 0.7859* C 9 s( 24.80%)p 3.03( 75.20%) 0.0000 0.4979 0.0091 0.6967 -0.0018 0.5158 -0.0127 0.0159 -0.0151 ( 38.24%) 0.6184* H 32 s(100.00%) 1.0000 0.0004 31. (1.99004) BD ( 1) C 10 - H 33 ( 62.55%) 0.7909* C 10 s( 25.05%)p 2.99( 74.95%) 0.0000 0.5005 0.0066 -0.0357 0.0005 -0.4607 -0.0101 -0.7318 0.0152 ( 37.45%) 0.6119* H 33 s(100.00%) 1.0000 0.0006 32. (1.99358) BD ( 1) C 10 - H 34 ( 61.94%) 0.7870* C 10 s( 25.60%)p 2.91( 74.40%) 0.0000 -0.5059 -0.0051 0.7162 -0.0027 -0.4729 0.0126 -0.0838 -0.0158 ( 38.06%) 0.6170* H 34 s(100.00%) -1.0000 -0.0028 33. (1.99082) BD ( 1) C 10 - H 35 ( 61.79%) 0.7860* C 10 s( 24.82%)p 3.03( 75.18%) 0.0000 0.4982 0.0089 0.6934 -0.0015 0.5198 -0.0127 -0.0199 0.0150 ( 38.21%) 0.6182* H 35 s(100.00%) 1.0000 0.0004 34. (1.99770) BD ( 1) O 12 - C 13 ( 69.87%) 0.8359* O 12 s( 42.40%)p 1.36( 57.60%) 0.0000 0.6508 0.0223 0.5972 -0.0176 0.4675 -0.0203 0.0043 -0.0001 ( 30.13%) 0.5489* C 13 s( 33.17%)p 2.01( 66.83%) -0.0003 0.5550 0.1540 -0.4197 0.0401 -0.6990 0.0436 -0.0017 0.0002 35. (1.99618) BD ( 2) O 12 - C 13 ( 75.57%) 0.8693* O 12 s( 0.86%)p99.99( 99.14%) 0.0000 0.0927 0.0030 -0.6746 -0.0039 0.7321 -0.0013 0.0178 0.0000 ( 24.43%) 0.4943* C 13 s( 0.40%)p99.99( 99.60%) 0.0000 0.0591 0.0223 -0.8314 -0.0165 0.5512 0.0181 0.0169 0.0003 36. (1.99599) BD ( 3) O 12 - C 13 ( 75.33%) 0.8679* O 12 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0025 -0.0001 0.0083 0.0001 -0.0164 0.0001 0.9998 0.0009 ( 24.67%) 0.4967* C 13 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0016 -0.0006 0.0126 0.0002 -0.0115 -0.0004 0.9997 0.0194 37. (1.99793) BD ( 1) C 14 - O 15 ( 29.88%) 0.5466* C 14 s( 32.95%)p 2.04( 67.05%) -0.0002 0.5480 0.1706 -0.0112 0.0012 -0.0167 0.0002 -0.8164 0.0602 ( 70.12%) 0.8374* O 15 s( 43.43%)p 1.30( 56.57%) 0.0000 0.6586 0.0232 0.0139 -0.0005 -0.0534 0.0008 0.7496 -0.0255 38. (1.99466) BD ( 2) C 14 - O 15 ( 24.54%) 0.4954* C 14 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0006 0.0013 0.9478 0.0159 0.3178 0.0042 -0.0196 -0.0010 ( 75.46%) 0.8687* O 15 s( 0.00%)p 1.00(100.00%) 0.0000 0.0061 0.0001 0.9483 0.0016 0.3174 0.0005 -0.0003 -0.0003 39. (1.99442) BD ( 3) C 14 - O 15 ( 24.57%) 0.4957* C 14 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0031 0.0033 -0.3181 -0.0054 0.9478 0.0136 -0.0167 -0.0038 ( 75.43%) 0.8685* O 15 s( 0.05%)p99.99( 99.95%) 0.0000 0.0214 0.0010 -0.3170 -0.0007 0.9466 0.0014 0.0545 -0.0007 40. (1.99776) BD ( 1) C 16 - O 17 ( 30.13%) 0.5489* C 16 s( 33.26%)p 2.01( 66.74%) 0.0003 -0.5554 -0.1552 -0.4742 0.0452 0.6625 -0.0396 -0.0001 0.0003 ( 69.87%) 0.8359* O 17 s( 42.24%)p 1.37( 57.76%) 0.0000 -0.6495 -0.0220 0.6434 -0.0189 -0.4036 0.0185 0.0041 -0.0001 41. (1.99617) BD ( 2) C 16 - O 17 ( 24.40%) 0.4939* C 16 s( 0.39%)p99.99( 99.61%) -0.0001 0.0584 0.0225 0.7848 0.0152 0.6161 0.0187 0.0018 -0.0002 ( 75.60%) 0.8695* O 17 s( 0.97%)p99.99( 99.03%) 0.0000 0.0985 0.0036 0.5984 0.0039 0.7951 -0.0014 0.0011 0.0000 42. (1.99568) BD ( 3) C 16 - O 17 ( 24.64%) 0.4964* C 16 s( 0.00%)p 1.00(100.00%) 0.0000 0.0010 0.0003 -0.0020 -0.0003 -0.0004 0.0000 0.9998 0.0196 ( 75.36%) 0.8681* O 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0012 0.0001 -0.0042 0.0000 0.0016 -0.0001 1.0000 0.0007 43. (1.97797) CR ( 1)Mo 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 1.0000 0.0065 0.0001 0.0000 0.0000 0.0000 0.0000 0.0017 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0006 0.0000 44. (1.98970) CR ( 2)Mo 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0001 0.0000 1.0000 0.0023 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 45. (1.99018) CR ( 3)Mo 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0013 0.0000 0.0000 -0.0001 0.0000 -1.0000 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.0000 -0.0002 0.0000 46. (1.99033) CR ( 4)Mo 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 47. (1.99983) CR ( 1) O 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 48. (1.99937) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0003 0.0000 49. (1.99937) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0002 0.0000 -0.0001 0.0000 -0.0002 0.0000 50. (1.99936) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0001 0.0000 0.0003 0.0000 0.0000 0.0000 51. (1.99937) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0003 0.0000 -0.0001 0.0000 0.0000 0.0000 52. (1.99937) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 0.0002 0.0000 53. (1.99937) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 54. (1.99908) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 55. (1.99983) CR ( 1) O 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 56. (1.99887) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0001 -0.0003 0.0000 -0.0003 0.0000 0.0000 0.0000 57. (1.99908) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 58. (1.99983) CR ( 1) O 15 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 59. (1.99887) CR ( 1) C 16 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0001 0.0003 0.0000 -0.0003 0.0000 0.0000 0.0000 60. (1.99983) CR ( 1) O 17 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 61. (1.47575) LP ( 1)Mo 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0008 0.0001 0.0000 0.0008 0.0000 0.0000 -0.0009 0.0001 0.0000 0.0035 0.0003 -0.0013 0.0001 0.9957 0.0250 0.0888 0.0018 -0.0094 -0.0002 0.0063 0.0002 62. (1.36805) LP ( 2)Mo 1 s( 0.49%)p27.26( 13.26%)d99.99( 86.25%) 0.0000 0.0695 -0.0058 0.0000 0.0498 0.0002 0.0000 -0.3606 0.0122 0.0000 0.0011 0.0000 -0.0637 -0.0012 -0.0088 -0.0002 -0.0041 -0.0002 -0.9256 -0.0335 -0.0210 -0.0109 63. (1.32731) LP ( 3)Mo 1 s( 0.00%)p 1.00( 12.72%)d 6.86( 87.28%) 0.0000 0.0005 -0.0001 0.0000 0.0025 0.0000 0.0000 -0.0013 0.0001 0.0000 -0.3566 0.0019 -0.0036 0.0002 -0.0817 -0.0020 0.9300 0.0347 -0.0028 -0.0001 0.0007 0.0000 64. (1.97274) LP ( 1) O 2 s( 56.53%)p 0.77( 43.47%) -0.0004 0.7517 -0.0147 -0.0165 -0.0002 0.0168 0.0013 0.6588 0.0072 65. (1.97063) LP ( 1) O 12 s( 56.76%)p 0.76( 43.24%) -0.0004 0.7532 -0.0141 -0.4333 -0.0054 -0.4946 -0.0049 -0.0026 0.0000 66. (1.97274) LP ( 1) O 15 s( 56.54%)p 0.77( 43.46%) -0.0004 0.7518 -0.0147 -0.0109 -0.0002 0.0173 0.0012 -0.6589 -0.0072 67. (1.97039) LP ( 1) O 17 s( 56.81%)p 0.76( 43.19%) -0.0004 0.7536 -0.0140 0.4768 0.0059 -0.4522 -0.0041 0.0018 0.0000 68. (0.00299) RY*( 1)Mo 1 s( 97.40%)p 0.00( 0.37%)d 0.02( 2.23%) 0.0000 -0.0135 0.9868 0.0000 -0.0010 -0.0267 0.0000 -0.0251 -0.0485 0.0000 -0.0001 0.0012 -0.0003 -0.0042 0.0000 -0.0017 0.0000 0.0006 0.0071 -0.1488 0.0046 0.0080 69. (0.00140) RY*( 2)Mo 1 s( 2.07%)p 1.32( 2.74%)d45.89( 95.18%) 0.0000 0.0021 0.1440 0.0000 0.0005 -0.1626 0.0000 -0.0119 0.0289 0.0000 -0.0001 0.0028 -0.0028 0.0525 -0.0006 0.0244 -0.0001 0.0026 -0.0292 0.9674 -0.0091 -0.1079 70. (0.00126) RY*( 3)Mo 1 s( 0.15%)p99.99( 89.10%)d73.26( 10.76%) 0.0000 0.0123 0.0363 0.0000 0.0007 -0.0530 0.0000 0.0192 0.9422 0.0000 0.0002 0.0055 0.0033 0.0479 -0.0003 0.0231 -0.0004 0.0125 0.0125 -0.0801 -0.0252 -0.3120 71. (0.00115) RY*( 4)Mo 1 s( 0.00%)p 1.00( 96.73%)d 0.03( 3.27%) 0.0000 0.0001 0.0032 0.0000 0.0004 0.0157 0.0000 0.0000 0.0128 0.0000 0.0131 -0.9832 0.0003 0.0030 0.0006 -0.0501 0.0135 -0.1729 -0.0002 0.0070 0.0004 0.0073 72. (0.00109) RY*( 5)Mo 1 s( 0.27%)p99.99( 94.68%)d18.70( 5.05%) 0.0000 -0.0001 0.0520 0.0000 0.0119 0.9714 0.0000 -0.0015 0.0534 0.0000 -0.0001 0.0110 0.0031 -0.1332 -0.0020 0.0810 -0.0004 0.0088 -0.0031 0.1533 -0.0033 -0.0508 73. (0.00102) RY*( 6)Mo 1 s( 0.01%)p 1.00( 0.91%)d99.99( 99.08%) 0.0000 0.0005 0.0073 0.0000 0.0010 0.0739 0.0000 0.0001 0.0343 0.0000 0.0023 0.0497 0.0005 -0.0053 0.0249 -0.9942 0.0002 0.0174 -0.0010 0.0365 0.0009 0.0097 74. (0.00085) RY*( 7)Mo 1 s( 0.05%)p99.99( 10.41%)d99.99( 89.55%) 0.0000 0.0001 0.0222 0.0000 -0.0011 0.0085 0.0000 -0.0074 0.3217 0.0000 -0.0012 0.0214 -0.0026 -0.0373 -0.0013 0.0248 0.0016 -0.0606 -0.0085 0.0946 0.0555 0.9368 75. (0.00078) RY*( 8)Mo 1 s( 0.00%)p 1.00( 3.03%)d31.98( 96.97%) 0.0000 0.0002 0.0002 0.0000 0.0009 0.0106 0.0000 0.0007 -0.0100 0.0000 -0.0139 0.1730 0.0023 0.0358 -0.0007 -0.0091 0.0308 -0.9816 0.0005 -0.0044 -0.0036 -0.0619 76. (0.00050) RY*( 9)Mo 1 s( 0.00%)p 1.00( 2.11%)d46.40( 97.89%) 0.0000 -0.0011 0.0027 0.0000 0.0149 0.1418 0.0000 -0.0007 -0.0277 0.0000 0.0003 -0.0011 0.0625 0.9851 -0.0002 0.0046 -0.0011 0.0345 -0.0048 -0.0236 0.0036 0.0519 77. (0.00093) RY*( 1) O 2 s( 0.22%)p99.99( 99.78%) 0.0000 0.0003 0.0467 0.0015 -0.9074 0.0006 -0.4170 0.0014 -0.0226 78. (0.00089) RY*( 2) O 2 s( 0.41%)p99.99( 99.59%) 0.0000 0.0007 0.0639 -0.0007 0.4186 0.0015 -0.9054 0.0022 0.0303 79. (0.00032) RY*( 3) O 2 s( 96.09%)p 0.04( 3.91%) 0.0000 -0.0082 0.9802 -0.0006 0.0095 0.0004 0.0796 0.0292 0.1785 80. (0.00015) RY*( 4) O 2 s( 3.26%)p29.65( 96.74%) 0.0000 0.0212 0.1794 0.0003 0.0355 -0.0004 -0.0038 -0.0094 -0.9829 81. (0.00240) RY*( 1) P 3 s( 9.61%)p 9.40( 90.39%) 0.0259 0.3090 -0.0252 -0.8500 -0.0312 -0.4237 0.0003 -0.0155 82. (0.00199) RY*( 2) P 3 s( 0.00%)p 1.00(100.00%) 0.0002 0.0030 -0.0002 -0.0195 -0.0007 0.0047 -0.0274 0.9994 83. (0.00167) RY*( 3) P 3 s( 1.41%)p70.01( 98.59%) 0.0094 0.1183 -0.0205 0.4769 0.0165 -0.8704 -0.0004 0.0130 84. (0.00038) RY*( 4) P 3 s( 88.98%)p 0.12( 11.02%) -0.0198 0.9431 -0.0141 0.2195 -0.0156 0.2482 0.0000 0.0003 85. (0.00305) RY*( 1) C 4 s( 26.19%)p 2.82( 73.81%) 0.0000 0.0219 0.5113 -0.0071 -0.0851 0.0009 -0.5144 -0.0091 0.6827 86. (0.00178) RY*( 2) C 4 s( 0.12%)p99.99( 99.88%) 0.0000 0.0006 0.0349 -0.0018 -0.4952 0.0011 0.7333 -0.0001 0.4646 87. (0.00098) RY*( 3) C 4 s( 11.72%)p 7.53( 88.28%) 0.0000 0.0240 0.3415 -0.0056 0.8184 0.0020 0.4294 -0.0099 0.1689 88. (0.00008) RY*( 4) C 4 s( 62.10%)p 0.61( 37.90%) 89. (0.00304) RY*( 1) C 5 s( 27.04%)p 2.70( 72.96%) 0.0000 0.0221 0.5195 -0.0077 -0.0384 0.0015 -0.5547 0.0086 -0.6483 90. (0.00179) RY*( 2) C 5 s( 0.10%)p99.99( 99.90%) 0.0000 0.0006 0.0315 -0.0017 -0.4747 0.0008 0.6940 -0.0001 -0.5403 91. (0.00099) RY*( 3) C 5 s( 10.62%)p 8.42( 89.38%) 0.0000 0.0240 0.3250 -0.0059 0.8274 0.0028 0.4301 0.0096 -0.1555 92. (0.00008) RY*( 4) C 5 s( 62.37%)p 0.60( 37.63%) 93. (0.00297) RY*( 1) C 6 s( 22.84%)p 3.38( 77.16%) 0.0000 0.0236 0.4774 0.0062 -0.7665 -0.0160 0.4274 0.0008 -0.0335 94. (0.00168) RY*( 2) C 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 0.0000 0.0001 0.0251 -0.0002 -0.0332 -0.0056 -0.9991 95. (0.00063) RY*( 3) C 6 s( 17.42%)p 4.74( 82.58%) 0.0000 0.0200 0.4168 0.0025 0.6273 -0.0069 0.6575 0.0003 -0.0061 96. (0.00010) RY*( 4) C 6 s( 59.86%)p 0.67( 40.14%) 97. (0.00238) RY*( 1) P 7 s( 8.84%)p10.31( 91.16%) 0.0263 0.2962 0.0243 0.8656 -0.0301 -0.4010 0.0001 -0.0020 98. (0.00197) RY*( 2) P 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0002 0.0003 -0.0067 0.0002 -0.0092 0.0269 -0.9996 99. (0.00190) RY*( 3) P 7 s( 1.41%)p69.96( 98.59%) 0.0081 0.1184 0.0241 -0.4506 0.0140 -0.8843 -0.0002 0.0112 100. (0.00037) RY*( 4) P 7 s( 89.75%)p 0.11( 10.25%) -0.0194 0.9471 0.0147 -0.2150 -0.0154 0.2364 0.0000 -0.0006 101. (0.00327) RY*( 1) C 8 s( 22.15%)p 3.51( 77.85%) 0.0000 0.0197 0.4702 0.0081 -0.1357 0.0053 -0.8718 0.0000 0.0022 102. (0.00186) RY*( 2) C 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0008 0.0000 -0.0049 0.0000 -0.0013 -0.0025 -1.0000 103. (0.00094) RY*( 3) C 8 s( 22.78%)p 3.39( 77.22%) 0.0000 0.0235 0.4767 0.0119 -0.7917 0.0052 0.3810 -0.0001 0.0038 104. (0.00007) RY*( 4) C 8 s( 55.20%)p 0.81( 44.80%) 105. (0.00293) RY*( 1) C 9 s( 26.82%)p 2.73( 73.18%) 0.0000 0.0230 0.5173 0.0010 0.5197 -0.0089 0.0787 -0.0111 0.6748 106. (0.00170) RY*( 2) C 9 s( 0.03%)p99.99( 99.97%) 0.0000 -0.0001 0.0175 0.0019 0.5356 0.0011 0.6768 -0.0005 -0.5048 107. (0.00070) RY*( 3) C 9 s( 8.51%)p10.75( 91.49%) 0.0000 0.0237 0.2908 -0.0020 -0.6567 -0.0048 0.6647 -0.0080 0.2043 108. (0.00007) RY*( 4) C 9 s( 64.77%)p 0.54( 35.23%) 109. (0.00293) RY*( 1) C 10 s( 26.72%)p 2.74( 73.28%) 0.0000 0.0229 0.5164 0.0010 0.5187 -0.0088 0.0759 0.0111 -0.6766 110. (0.00171) RY*( 2) C 10 s( 0.02%)p99.99( 99.98%) 0.0000 -0.0005 0.0152 0.0019 0.5412 0.0012 0.6743 0.0004 0.5021 111. (0.00071) RY*( 3) C 10 s( 8.31%)p11.03( 91.69%) 0.0000 0.0239 0.2873 -0.0019 -0.6527 -0.0046 0.6700 0.0079 -0.2049 112. (0.00007) RY*( 4) C 10 s( 65.07%)p 0.54( 34.93%) 113. (0.02037) RY*( 1) C 11 s( 29.25%)p 2.42( 70.75%) 0.0000 -0.0849 0.5341 0.0017 0.0237 0.0038 0.0072 -0.1159 -0.8327 114. (0.00380) RY*( 2) C 11 s( 1.62%)p60.70( 98.38%) 0.0000 -0.0042 0.1272 0.0025 -0.1503 0.0137 -0.9775 -0.0171 0.0717 115. (0.00367) RY*( 3) C 11 s( 1.25%)p79.20( 98.75%) 0.0000 -0.0020 0.1116 -0.0161 0.9800 0.0015 -0.1284 -0.0169 0.1010 116. (0.00316) RY*( 4) C 11 s( 65.53%)p 0.53( 34.47%) 0.0000 -0.0137 0.8094 0.0048 -0.1276 -0.0047 0.1663 -0.1202 0.5351 117. (0.00116) RY*( 1) O 12 s( 1.06%)p93.78( 98.94%) 0.0000 0.0008 0.1027 -0.0034 0.7633 -0.0007 -0.6378 0.0000 -0.0046 118. (0.00091) RY*( 2) O 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0004 0.0000 -0.0007 0.0000 0.0065 0.0009 -1.0000 119. (0.00034) RY*( 3) O 12 s( 96.40%)p 0.04( 3.60%) 0.0000 -0.0079 0.9818 -0.0186 -0.1791 -0.0213 -0.0561 -0.0001 0.0001 120. (0.00016) RY*( 4) O 12 s( 2.53%)p38.46( 97.47%) 0.0000 0.0223 0.1576 0.0077 0.6205 0.0083 0.7678 0.0000 0.0046 121. (0.02022) RY*( 1) C 13 s( 25.55%)p 2.91( 74.45%) 0.0000 -0.0834 0.4986 0.0629 0.5492 0.0785 0.6578 0.0004 0.0032 122. (0.00510) RY*( 2) C 13 s( 0.11%)p99.99( 99.89%) 0.0000 0.0017 0.0330 0.0228 -0.7795 -0.0108 0.6251 0.0000 -0.0010 123. (0.00467) RY*( 3) C 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0012 0.0001 -0.0035 0.0001 -0.0029 -0.0194 0.9998 124. (0.00314) RY*( 4) C 13 s( 72.43%)p 0.38( 27.57%) 0.0000 -0.0109 0.8510 0.0780 -0.2970 0.0891 -0.4165 0.0005 -0.0033 125. (0.02036) RY*( 1) C 14 s( 29.31%)p 2.41( 70.69%) 0.0000 -0.0849 0.5347 0.0010 0.0168 0.0036 0.0057 0.1161 0.8325 126. (0.00376) RY*( 2) C 14 s( 3.01%)p32.21( 96.99%) 0.0000 -0.0049 0.1735 -0.0035 0.2099 0.0131 -0.9551 0.0245 -0.1131 127. (0.00360) RY*( 3) C 14 s( 0.16%)p99.99( 99.84%) 0.0000 -0.0001 0.0394 -0.0162 0.9719 -0.0034 0.2265 0.0064 -0.0474 128. (0.00315) RY*( 4) C 14 s( 65.16%)p 0.53( 34.84%) 0.0000 -0.0136 0.8071 0.0034 -0.1040 -0.0051 0.1902 0.1201 -0.5356 129. (0.00094) RY*( 1) O 15 s( 0.24%)p99.99( 99.76%) 0.0000 0.0004 0.0488 0.0015 -0.8747 0.0007 -0.4821 -0.0015 0.0136 130. (0.00089) RY*( 2) O 15 s( 0.37%)p99.99( 99.63%) 0.0000 0.0006 0.0609 -0.0008 0.4839 0.0014 -0.8726 -0.0021 -0.0278 131. (0.00032) RY*( 3) O 15 s( 95.94%)p 0.04( 4.06%) 0.0000 -0.0083 0.9795 -0.0004 0.0083 0.0005 0.0789 -0.0292 -0.1828 132. (0.00015) RY*( 4) O 15 s( 3.43%)p28.20( 96.57%) 0.0000 0.0211 0.1839 0.0002 0.0274 -0.0004 -0.0033 0.0092 0.9823 133. (0.02033) RY*( 1) C 16 s( 25.99%)p 2.85( 74.01%) 0.0000 -0.0836 0.5029 -0.0697 -0.6090 0.0752 0.5990 -0.0003 -0.0034 134. (0.00460) RY*( 2) C 16 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0063 -0.0014 0.0252 0.0001 0.0145 0.0196 -0.9994 135. (0.00407) RY*( 3) C 16 s( 0.41%)p99.99( 99.59%) 0.0000 -0.0023 0.0636 0.0112 -0.6711 0.0226 -0.7377 0.0003 -0.0272 136. (0.00322) RY*( 4) C 16 s( 71.66%)p 0.40( 28.34%) 0.0000 -0.0107 0.8465 -0.0871 0.4184 0.0801 -0.3069 -0.0005 0.0116 137. (0.00129) RY*( 1) O 17 s( 0.52%)p99.99( 99.48%) 0.0000 0.0010 0.0722 0.0028 -0.7051 -0.0003 -0.7054 0.0000 -0.0027 138. (0.00091) RY*( 2) O 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0008 0.0000 -0.0042 0.0000 0.0005 -0.0007 1.0000 139. (0.00033) RY*( 3) O 17 s( 96.04%)p 0.04( 3.96%) 0.0000 -0.0084 0.9799 0.0203 0.1802 -0.0197 -0.0797 0.0001 0.0000 140. (0.00016) RY*( 4) O 17 s( 3.43%)p28.19( 96.57%) 0.0000 0.0217 0.1838 -0.0079 -0.6855 0.0070 0.7041 0.0000 -0.0034 141. (0.00143) RY*( 1) H 18 s(100.00%) -0.0027 1.0000 142. (0.00064) RY*( 1) H 19 s(100.00%) -0.0005 1.0000 143. (0.00073) RY*( 1) H 20 s(100.00%) -0.0006 1.0000 144. (0.00066) RY*( 1) H 21 s(100.00%) -0.0006 1.0000 145. (0.00143) RY*( 1) H 22 s(100.00%) -0.0027 1.0000 146. (0.00073) RY*( 1) H 23 s(100.00%) -0.0006 1.0000 147. (0.00157) RY*( 1) H 24 s(100.00%) -0.0030 1.0000 148. (0.00083) RY*( 1) H 25 s(100.00%) -0.0005 1.0000 149. (0.00083) RY*( 1) H 26 s(100.00%) -0.0005 1.0000 150. (0.00064) RY*( 1) H 27 s(100.00%) -0.0006 1.0000 151. (0.00140) RY*( 1) H 28 s(100.00%) -0.0027 1.0000 152. (0.00064) RY*( 1) H 29 s(100.00%) -0.0006 1.0000 153. (0.00075) RY*( 1) H 30 s(100.00%) -0.0006 1.0000 154. (0.00149) RY*( 1) H 31 s(100.00%) -0.0028 1.0000 155. (0.00078) RY*( 1) H 32 s(100.00%) -0.0004 1.0000 156. (0.00074) RY*( 1) H 33 s(100.00%) -0.0006 1.0000 157. (0.00149) RY*( 1) H 34 s(100.00%) -0.0028 1.0000 158. (0.00081) RY*( 1) H 35 s(100.00%) -0.0004 1.0000 159. (0.10386) BD*( 1)Mo 1 - P 3 ( 74.22%) 0.8615*Mo 1 s( 13.61%)p 4.02( 54.73%)d 2.33( 31.67%) -0.0032 0.3683 0.0199 -0.0011 0.5249 -0.0123 -0.0001 0.5209 -0.0143 0.0000 0.0018 0.0001 0.4553 -0.0358 0.0003 0.0001 0.0013 0.0001 -0.1726 -0.0012 -0.2789 0.0241 ( 25.78%) -0.5078* P 3 s( 38.15%)p 1.62( 61.85%) 0.6174 -0.0195 -0.6252 0.0336 -0.4750 0.0282 -0.0009 0.0000 160. (0.11733) BD*( 1)Mo 1 - P 7 ( 73.94%) 0.8599*Mo 1 s( 13.84%)p 3.85( 53.22%)d 2.38( 32.94%) -0.0031 0.3715 0.0186 0.0010 -0.5415 0.0136 0.0000 0.4884 -0.0128 0.0000 -0.0014 0.0000 -0.4697 0.0354 0.0004 0.0000 -0.0006 -0.0001 -0.1532 -0.0027 -0.2891 0.0231 ( 26.06%) -0.5105* P 7 s( 38.07%)p 1.63( 61.93%) 0.6167 -0.0195 0.6128 -0.0330 -0.4918 0.0288 -0.0007 0.0000 161. (0.13043) BD*( 1)Mo 1 - C 11 ( 69.53%) 0.8338*Mo 1 s( 17.04%)p 2.56( 43.70%)d 2.30( 39.26%) -0.0031 0.4128 0.0039 0.0000 -0.0074 0.0000 0.0004 0.0233 -0.0019 0.0002 0.6605 0.0120 0.0002 0.0002 -0.0286 0.0019 0.2501 0.0007 0.0088 0.0008 0.5728 -0.0331 ( 30.47%) -0.5520* C 11 s( 69.42%)p 0.44( 30.58%) 0.0003 0.8320 -0.0436 0.0113 0.0008 0.0158 -0.0021 -0.5515 -0.0359 162. (0.10643) BD*( 1)Mo 1 - C 13 ( 67.41%) 0.8210*Mo 1 s( 19.09%)p 2.09( 39.98%)d 2.14( 40.93%) -0.0019 0.4369 -0.0053 0.0012 -0.4518 0.0000 0.0013 -0.4424 -0.0014 0.0000 -0.0022 -0.0001 0.5424 -0.0264 0.0034 -0.0001 0.0026 -0.0001 0.1501 0.0012 -0.3027 0.0162 ( 32.59%) -0.5709* C 13 s( 68.33%)p 0.46( 31.67%) 0.0003 0.8255 -0.0437 0.3491 0.0274 0.4396 0.0291 0.0020 0.0002 163. (0.13056) BD*( 1)Mo 1 - C 14 ( 69.52%) 0.8338*Mo 1 s( 17.03%)p 2.56( 43.69%)d 2.31( 39.27%) -0.0031 0.4127 0.0037 0.0000 -0.0033 0.0002 0.0004 0.0242 -0.0017 -0.0002 -0.6604 -0.0121 0.0010 0.0000 0.0210 -0.0013 -0.2520 -0.0006 0.0088 0.0009 0.5723 -0.0334 ( 30.48%) -0.5521* C 14 s( 69.41%)p 0.44( 30.59%) 0.0003 0.8320 -0.0436 0.0069 0.0006 0.0152 -0.0020 0.5516 0.0359 164. (0.12202) BD*( 1)Mo 1 - C 16 ( 66.94%) 0.8182*Mo 1 s( 18.95%)p 2.04( 38.62%)d 2.24( 42.42%) -0.0019 0.4353 -0.0048 -0.0013 0.4736 0.0004 0.0010 -0.4025 -0.0026 0.0000 0.0018 0.0000 -0.5196 0.0273 0.0027 -0.0001 -0.0021 0.0001 0.2572 -0.0012 -0.2950 0.0180 ( 33.06%) -0.5749* C 16 s( 68.29%)p 0.46( 31.71%) 0.0003 0.8252 -0.0440 -0.3829 -0.0288 0.4110 0.0266 -0.0015 0.0000 165. (0.01057) BD*( 1) O 2 - C 11 ( 29.88%) 0.5466* O 2 s( 43.44%)p 1.30( 56.56%) 0.0000 0.6587 0.0232 0.0192 -0.0007 -0.0549 0.0007 -0.7494 0.0256 ( 70.12%) -0.8374* C 11 s( 32.93%)p 2.04( 67.07%) -0.0002 0.5480 0.1705 -0.0190 0.0017 -0.0194 0.0005 0.8163 -0.0602 166. (0.18724) BD*( 2) O 2 - C 11 ( 24.54%) 0.4954* O 2 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0065 -0.0001 -0.9574 -0.0016 -0.2886 -0.0005 -0.0091 -0.0003 ( 75.46%) -0.8687* C 11 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0005 -0.0015 -0.9568 -0.0160 -0.2890 -0.0038 -0.0285 -0.0008 167. (0.18346) BD*( 3) O 2 - C 11 ( 24.58%) 0.4958* O 2 s( 0.05%)p99.99( 99.95%) 0.0000 -0.0227 -0.0011 0.2877 0.0006 -0.9557 -0.0015 0.0574 -0.0007 ( 75.42%) -0.8685* C 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0024 -0.0035 0.2895 0.0049 -0.9569 -0.0139 -0.0171 -0.0039 168. (0.02995) BD*( 1) P 3 - C 4 ( 59.15%) 0.7691* P 3 s( 20.63%)p 3.85( 79.37%) 0.4540 0.0145 0.5113 0.0081 -0.0845 -0.0023 0.7243 0.0199 ( 40.85%) -0.6391* C 4 s( 24.26%)p 3.12( 75.74%) 0.0003 0.4922 -0.0180 -0.5281 -0.0154 0.0561 0.0004 -0.6890 -0.0187 169. (0.02979) BD*( 1) P 3 - C 5 ( 59.12%) 0.7689* P 3 s( 20.61%)p 3.85( 79.39%) 0.4537 0.0143 0.5499 0.0094 -0.1330 -0.0034 -0.6880 -0.0188 ( 40.88%) -0.6393* C 5 s( 24.24%)p 3.13( 75.76%) 0.0003 0.4920 -0.0181 -0.5641 -0.0166 0.1016 0.0014 0.6546 0.0177 170. (0.03947) BD*( 1) P 3 - C 6 ( 59.90%) 0.7740* P 3 s( 20.61%)p 3.85( 79.39%) 0.4536 0.0189 -0.2096 -0.0150 0.8649 0.0205 -0.0355 -0.0009 ( 40.10%) -0.6332* C 6 s( 24.55%)p 3.07( 75.45%) 0.0003 0.4951 -0.0182 0.1396 0.0102 -0.8562 -0.0228 0.0353 0.0011 171. (0.00832) BD*( 1) C 4 - H 18 ( 38.15%) 0.6177* C 4 s( 25.59%)p 2.91( 74.41%) 0.0000 -0.5059 -0.0060 -0.6487 0.0129 -0.5610 -0.0017 0.0896 0.0164 ( 61.85%) -0.7864* H 18 s(100.00%) -1.0000 -0.0027 172. (0.00432) BD*( 1) C 4 - H 19 ( 37.34%) 0.6110* C 4 s( 25.04%)p 2.99( 74.96%) 0.0001 -0.5003 -0.0070 -0.3128 0.0114 0.8054 -0.0033 -0.0526 0.0153 ( 62.66%) -0.7916* H 19 s(100.00%) -1.0000 -0.0005 173. (0.00453) BD*( 1) C 4 - H 20 ( 37.64%) 0.6135* C 4 s( 24.97%)p 3.00( 75.03%) 0.0001 -0.4997 -0.0075 0.4497 0.0101 -0.1831 -0.0019 -0.7170 0.0169 ( 62.36%) -0.7897* H 20 s(100.00%) -1.0000 -0.0006 174. (0.00438) BD*( 1) C 5 - H 21 ( 37.33%) 0.6110* C 5 s( 25.06%)p 2.99( 74.94%) 0.0001 -0.5006 -0.0070 -0.3139 0.0120 0.8063 -0.0041 -0.0189 -0.0146 ( 62.67%) -0.7917* H 21 s(100.00%) -1.0000 -0.0006 175. (0.00827) BD*( 1) C 5 - H 22 ( 38.16%) 0.6177* C 5 s( 25.59%)p 2.91( 74.41%) 0.0000 -0.5059 -0.0060 -0.6438 0.0139 -0.5673 -0.0027 -0.0859 -0.0153 ( 61.84%) -0.7864* H 22 s(100.00%) -1.0000 -0.0027 176. (0.00453) BD*( 1) C 5 - H 23 ( 37.62%) 0.6134* C 5 s( 24.98%)p 3.00( 75.02%) 0.0001 -0.4997 -0.0076 0.4106 0.0108 -0.1333 -0.0033 0.7506 -0.0163 ( 62.38%) -0.7898* H 23 s(100.00%) -1.0000 -0.0006 177. (0.00904) BD*( 1) C 6 - H 24 ( 37.91%) 0.6157* C 6 s( 25.63%)p 2.90( 74.37%) 0.0000 -0.5063 -0.0047 -0.7547 -0.0042 -0.4166 0.0209 -0.0080 -0.0008 ( 62.09%) -0.7880* H 24 s(100.00%) -1.0000 -0.0030 178. (0.00474) BD*( 1) C 6 - H 25 ( 38.13%) 0.6175* C 6 s( 24.85%)p 3.02( 75.15%) 0.0000 -0.4984 -0.0082 0.4744 -0.0021 -0.2394 0.0185 -0.6847 0.0032 ( 61.87%) -0.7866* H 25 s(100.00%) -1.0000 -0.0005 179. (0.00466) BD*( 1) C 6 - H 26 ( 38.07%) 0.6170* C 6 s( 24.85%)p 3.02( 75.15%) 0.0000 -0.4984 -0.0079 0.4311 -0.0019 -0.1883 0.0180 0.7279 -0.0047 ( 61.93%) -0.7870* H 26 s(100.00%) -1.0000 -0.0005 180. (0.02987) BD*( 1) P 7 - C 8 ( 59.00%) 0.7681* P 7 s( 20.84%)p 3.80( 79.16%) 0.4563 0.0143 -0.7888 -0.0170 -0.4110 -0.0132 0.0039 0.0000 ( 41.00%) -0.6403* C 8 s( 24.20%)p 3.13( 75.80%) 0.0003 0.4916 -0.0181 0.7928 0.0216 0.3590 0.0075 -0.0038 -0.0001 181. (0.03314) BD*( 1) P 7 - C 9 ( 59.57%) 0.7718* P 7 s( 20.53%)p 3.87( 79.47%) 0.4528 0.0167 -0.0180 0.0054 0.5440 0.0118 0.7057 0.0189 ( 40.43%) -0.6359* C 9 s( 24.41%)p 3.10( 75.59%) 0.0003 0.4938 -0.0181 0.0654 0.0006 -0.5448 -0.0147 -0.6739 -0.0201 182. (0.03320) BD*( 1) P 7 - C 10 ( 59.55%) 0.7717* P 7 s( 20.57%)p 3.86( 79.43%) 0.4532 0.0167 -0.0229 0.0053 0.5403 0.0116 -0.7080 -0.0191 ( 40.45%) -0.6360* C 10 s( 24.40%)p 3.10( 75.60%) 0.0003 0.4936 -0.0180 0.0705 0.0007 -0.5419 -0.0145 0.6758 0.0201 183. (0.00436) BD*( 1) C 8 - H 27 ( 37.40%) 0.6115* C 8 s( 25.03%)p 2.99( 74.97%) 0.0000 -0.5003 -0.0069 0.0908 -0.0185 0.4929 -0.0084 0.7057 -0.0017 ( 62.60%) -0.7912* H 27 s(100.00%) -1.0000 -0.0006 184. (0.00841) BD*( 1) C 8 - H 28 ( 38.18%) 0.6179* C 8 s( 25.59%)p 2.91( 74.41%) 0.0000 -0.5059 -0.0067 0.5962 -0.0191 -0.6230 -0.0103 -0.0009 0.0001 ( 61.82%) -0.7863* H 28 s(100.00%) -1.0000 -0.0027 185. (0.00436) BD*( 1) C 8 - H 29 ( 37.40%) 0.6116* C 8 s( 25.03%)p 2.99( 74.97%) 0.0000 -0.5003 -0.0069 0.0855 -0.0185 0.4899 -0.0084 -0.7085 0.0019 ( 62.60%) -0.7912* H 29 s(100.00%) -1.0000 -0.0006 186. (0.00451) BD*( 1) C 9 - H 30 ( 37.44%) 0.6119* C 9 s( 25.06%)p 2.99( 74.94%) 0.0000 -0.5005 -0.0065 0.0363 -0.0004 0.4577 0.0102 -0.7337 0.0151 ( 62.56%) -0.7909* H 30 s(100.00%) -1.0000 -0.0006 187. (0.00856) BD*( 1) C 9 - H 31 ( 38.06%) 0.6169* C 9 s( 25.61%)p 2.91( 74.39%) 0.0000 0.5060 0.0051 -0.7135 0.0025 0.4770 -0.0126 -0.0835 -0.0157 ( 61.94%) -0.7870* H 31 s(100.00%) 1.0000 0.0028 188. (0.00472) BD*( 1) C 9 - H 32 ( 38.24%) 0.6184* C 9 s( 24.80%)p 3.03( 75.20%) 0.0000 -0.4979 -0.0091 -0.6967 0.0018 -0.5158 0.0127 -0.0159 0.0151 ( 61.76%) -0.7859* H 32 s(100.00%) -1.0000 -0.0004 189. (0.00450) BD*( 1) C 10 - H 33 ( 37.45%) 0.6119* C 10 s( 25.05%)p 2.99( 74.95%) 0.0000 -0.5005 -0.0066 0.0357 -0.0005 0.4607 0.0101 0.7318 -0.0152 ( 62.55%) -0.7909* H 33 s(100.00%) -1.0000 -0.0006 190. (0.00854) BD*( 1) C 10 - H 34 ( 38.06%) 0.6170* C 10 s( 25.60%)p 2.91( 74.40%) 0.0000 0.5059 0.0051 -0.7162 0.0027 0.4729 -0.0126 0.0838 0.0158 ( 61.94%) -0.7870* H 34 s(100.00%) 1.0000 0.0028 191. (0.00469) BD*( 1) C 10 - H 35 ( 38.21%) 0.6182* C 10 s( 24.82%)p 3.03( 75.18%) 0.0000 -0.4982 -0.0089 -0.6934 0.0015 -0.5198 0.0127 0.0199 -0.0150 ( 61.79%) -0.7860* H 35 s(100.00%) -1.0000 -0.0004 192. (0.01405) BD*( 1) O 12 - C 13 ( 30.13%) 0.5489* O 12 s( 42.40%)p 1.36( 57.60%) 0.0000 -0.6508 -0.0223 -0.5972 0.0176 -0.4675 0.0203 -0.0043 0.0001 ( 69.87%) -0.8359* C 13 s( 33.17%)p 2.01( 66.83%) 0.0003 -0.5550 -0.1540 0.4197 -0.0401 0.6990 -0.0436 0.0017 -0.0002 193. (0.22772) BD*( 2) O 12 - C 13 ( 24.43%) 0.4943* O 12 s( 0.86%)p99.99( 99.14%) 0.0000 -0.0927 -0.0030 0.6746 0.0039 -0.7321 0.0013 -0.0178 0.0000 ( 75.57%) -0.8693* C 13 s( 0.40%)p99.99( 99.60%) 0.0000 -0.0591 -0.0223 0.8314 0.0165 -0.5512 -0.0181 -0.0169 -0.0003 194. (0.19651) BD*( 3) O 12 - C 13 ( 24.67%) 0.4967* O 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0025 0.0001 -0.0083 -0.0001 0.0164 -0.0001 -0.9998 -0.0009 ( 75.33%) -0.8679* C 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0016 0.0006 -0.0126 -0.0002 0.0115 0.0004 -0.9997 -0.0194 195. (0.01054) BD*( 1) C 14 - O 15 ( 70.12%) 0.8374* C 14 s( 32.95%)p 2.04( 67.05%) -0.0002 0.5480 0.1706 -0.0112 0.0012 -0.0167 0.0002 -0.8164 0.0602 ( 29.88%) -0.5466* O 15 s( 43.43%)p 1.30( 56.57%) 0.0000 0.6586 0.0232 0.0139 -0.0005 -0.0534 0.0008 0.7496 -0.0255 196. (0.18730) BD*( 2) C 14 - O 15 ( 75.46%) 0.8687* C 14 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0006 0.0013 0.9478 0.0159 0.3178 0.0042 -0.0196 -0.0010 ( 24.54%) -0.4954* O 15 s( 0.00%)p 1.00(100.00%) 0.0000 0.0061 0.0001 0.9483 0.0016 0.3174 0.0005 -0.0003 -0.0003 197. (0.18358) BD*( 3) C 14 - O 15 ( 75.43%) 0.8685* C 14 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0031 0.0033 -0.3181 -0.0054 0.9478 0.0136 -0.0167 -0.0038 ( 24.57%) -0.4957* O 15 s( 0.05%)p99.99( 99.95%) 0.0000 0.0214 0.0010 -0.3170 -0.0007 0.9466 0.0014 0.0545 -0.0007 198. (0.01515) BD*( 1) C 16 - O 17 ( 69.87%) 0.8359* C 16 s( 33.26%)p 2.01( 66.74%) 0.0003 -0.5554 -0.1552 -0.4742 0.0452 0.6625 -0.0396 -0.0001 0.0003 ( 30.13%) -0.5489* O 17 s( 42.24%)p 1.37( 57.76%) 0.0000 -0.6495 -0.0220 0.6434 -0.0189 -0.4036 0.0185 0.0041 -0.0001 199. (0.23402) BD*( 2) C 16 - O 17 ( 75.60%) 0.8695* C 16 s( 0.39%)p99.99( 99.61%) -0.0001 0.0584 0.0225 0.7848 0.0152 0.6161 0.0187 0.0018 -0.0002 ( 24.40%) -0.4939* O 17 s( 0.97%)p99.99( 99.03%) 0.0000 0.0985 0.0036 0.5984 0.0039 0.7951 -0.0014 0.0011 0.0000 200. (0.19931) BD*( 3) C 16 - O 17 ( 75.36%) 0.8681* C 16 s( 0.00%)p 1.00(100.00%) 0.0000 0.0010 0.0003 -0.0020 -0.0003 -0.0004 0.0000 0.9998 0.0196 ( 24.64%) -0.4964* O 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0012 0.0001 -0.0042 0.0000 0.0016 -0.0001 1.0000 0.0007 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Mo 1 - P 3 89.9 42.9 89.8 44.7 1.8 90.1 217.1 5.9 2. BD ( 1)Mo 1 - P 7 90.0 138.2 -- -- -- 90.1 321.4 3.1 3. BD ( 1)Mo 1 - C 11 1.4 128.0 -- -- -- 178.2 48.5 2.4 4. BD ( 1)Mo 1 - C 13 90.2 227.7 90.2 224.5 3.2 89.8 51.2 3.5 5. BD ( 1)Mo 1 - C 14 178.8 108.6 -- -- -- 1.5 60.3 2.5 6. BD ( 1)Mo 1 - C 16 89.9 316.7 89.8 319.5 2.8 90.1 133.3 3.4 7. BD ( 1) O 2 - C 11 178.0 315.2 175.5 288.9 2.9 1.9 227.5 2.8 8. BD ( 2) O 2 - C 11 178.0 315.2 89.5 16.8 89.6 88.3 16.8 89.3 9. BD ( 3) O 2 - C 11 178.0 315.2 93.2 106.8 88.5 88.8 106.9 87.1 10. BD ( 1) P 3 - C 4 37.6 354.6 35.3 350.5 3.3 -- -- -- 11. BD ( 1) P 3 - C 5 138.9 350.4 140.8 346.3 3.3 -- -- -- 12. BD ( 1) P 3 - C 6 92.3 99.7 92.3 104.2 4.6 -- -- -- 13. BD ( 1) C 4 - H 18 94.9 40.2 97.1 41.5 2.5 -- -- -- 14. BD ( 1) C 4 - H 19 86.0 291.1 87.5 290.6 1.6 -- -- -- 15. BD ( 1) C 4 - H 20 33.5 158.5 35.3 158.1 1.8 -- -- -- 16. BD ( 1) C 5 - H 21 89.3 291.2 87.8 290.6 1.6 -- -- -- 17. BD ( 1) C 5 - H 22 85.3 40.7 83.2 42.1 2.5 -- -- -- 18. BD ( 1) C 5 - H 23 150.6 162.8 148.9 162.0 1.8 -- -- -- 19. BD ( 1) C 6 - H 24 89.5 30.1 89.4 27.5 2.5 -- -- -- 20. BD ( 1) C 6 - H 25 38.0 152.6 37.4 154.9 1.6 -- -- -- 21. BD ( 1) C 6 - H 26 147.0 155.7 147.4 158.4 1.5 -- -- -- 22. BD ( 1) P 7 - C 8 89.7 204.2 89.8 207.8 3.6 -- -- -- 23. BD ( 1) P 7 - C 9 39.4 96.5 37.5 91.3 3.8 -- -- -- 24. BD ( 1) P 7 - C 10 140.8 97.1 142.8 91.8 3.8 -- -- -- 25. BD ( 1) C 8 - H 27 143.9 259.3 145.2 261.5 1.8 -- -- -- 26. BD ( 1) C 8 - H 28 89.9 134.9 89.9 132.3 2.6 -- -- -- 27. BD ( 1) C 8 - H 29 35.7 259.9 34.5 262.1 1.8 -- -- -- 28. BD ( 1) C 9 - H 30 31.6 265.9 33.1 265.6 1.5 -- -- -- 29. BD ( 1) C 9 - H 31 94.5 145.7 96.7 146.8 2.5 -- -- -- 30. BD ( 1) C 9 - H 32 88.4 36.6 89.9 35.9 1.7 -- -- -- 31. BD ( 1) C 10 - H 33 148.2 266.0 146.6 265.7 1.5 -- -- -- 32. BD ( 1) C 10 - H 34 85.5 146.0 83.3 147.2 2.5 -- -- -- 33. BD ( 1) C 10 - H 35 91.9 37.0 90.3 36.2 1.7 -- -- -- 34. BD ( 1) O 12 - C 13 89.8 48.8 89.7 37.6 11.2 90.1 239.9 11.1 35. BD ( 2) O 12 - C 13 89.8 48.8 89.0 132.9 84.0 89.0 146.1 82.7 36. BD ( 3) O 12 - C 13 89.8 48.8 178.9 117.3 89.8 179.0 137.1 89.8 37. BD ( 1) C 14 - O 15 178.3 122.6 178.5 238.7 2.7 4.3 284.3 2.7 38. BD ( 2) C 14 - O 15 178.3 122.6 91.2 18.5 89.3 90.0 18.5 89.6 39. BD ( 3) C 14 - O 15 178.3 122.6 91.2 108.6 87.2 86.9 108.5 88.6 40. BD ( 1) C 16 - O 17 89.8 316.5 90.0 304.6 11.9 90.3 148.3 11.9 41. BD ( 2) C 16 - O 17 89.8 316.5 89.9 38.4 82.0 89.9 52.8 83.7 42. BD ( 3) C 16 - O 17 89.8 316.5 0.1 189.3 89.9 0.3 159.6 89.9 64. LP ( 1) O 2 -- -- 2.1 132.8 -- -- -- -- 65. LP ( 1) O 12 -- -- 90.2 228.7 -- -- -- -- 66. LP ( 1) O 15 -- -- 178.1 120.7 -- -- -- -- 67. LP ( 1) O 17 -- -- 89.8 316.6 -- -- -- -- 159. BD*( 1)Mo 1 - P 3 89.9 42.9 89.8 44.7 1.8 90.1 217.1 5.9 160. BD*( 1)Mo 1 - P 7 90.0 138.2 -- -- -- 90.1 321.4 3.1 161. BD*( 1)Mo 1 - C 11 1.4 128.0 -- -- -- 178.2 48.5 2.4 162. BD*( 1)Mo 1 - C 13 90.2 227.7 90.2 224.5 3.2 89.8 51.2 3.5 163. BD*( 1)Mo 1 - C 14 178.8 108.6 -- -- -- 1.5 60.3 2.5 164. BD*( 1)Mo 1 - C 16 89.9 316.7 89.8 319.5 2.8 90.1 133.3 3.4 166. BD*( 2) O 2 - C 11 178.0 315.2 89.5 16.8 89.6 88.3 16.8 89.3 167. BD*( 3) O 2 - C 11 178.0 315.2 93.2 106.8 88.5 88.8 106.9 87.1 193. BD*( 2) O 12 - C 13 89.8 48.8 89.0 132.9 84.0 89.0 146.1 82.7 194. BD*( 3) O 12 - C 13 89.8 48.8 178.9 117.3 89.8 179.0 137.1 89.8 196. BD*( 2) C 14 - O 15 178.3 122.6 91.2 18.5 89.3 90.0 18.5 89.6 197. BD*( 3) C 14 - O 15 178.3 122.6 91.2 108.6 87.2 86.9 108.5 88.6 199. BD*( 2) C 16 - O 17 89.8 316.5 89.9 38.4 82.0 89.9 52.8 83.7 200. BD*( 3) C 16 - O 17 89.8 316.5 0.1 189.3 89.9 0.3 159.6 89.9 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Mo 1 - P 3 / 68. RY*( 1)Mo 1 2.45 10.60 0.148 1. BD ( 1)Mo 1 - P 3 / 70. RY*( 3)Mo 1 0.70 0.94 0.024 1. BD ( 1)Mo 1 - P 3 / 81. RY*( 1) P 3 0.53 2.37 0.033 1. BD ( 1)Mo 1 - P 3 / 84. RY*( 4) P 3 1.73 14.81 0.147 1. BD ( 1)Mo 1 - P 3 /113. RY*( 1) C 11 0.53 0.93 0.020 1. BD ( 1)Mo 1 - P 3 /116. RY*( 4) C 11 0.76 1.86 0.035 1. BD ( 1)Mo 1 - P 3 /121. RY*( 1) C 13 1.37 0.95 0.033 1. BD ( 1)Mo 1 - P 3 /125. RY*( 1) C 14 0.53 0.93 0.020 1. BD ( 1)Mo 1 - P 3 /128. RY*( 4) C 14 0.75 1.86 0.034 1. BD ( 1)Mo 1 - P 3 /133. RY*( 1) C 16 0.65 0.95 0.023 1. BD ( 1)Mo 1 - P 3 /159. BD*( 1)Mo 1 - P 3 4.08 0.72 0.049 1. BD ( 1)Mo 1 - P 3 /160. BD*( 1)Mo 1 - P 7 1.95 0.71 0.033 1. BD ( 1)Mo 1 - P 3 /161. BD*( 1)Mo 1 - C 11 4.06 0.72 0.048 1. BD ( 1)Mo 1 - P 3 /162. BD*( 1)Mo 1 - C 13 7.70 0.74 0.068 1. BD ( 1)Mo 1 - P 3 /163. BD*( 1)Mo 1 - C 14 4.06 0.72 0.048 1. BD ( 1)Mo 1 - P 3 /164. BD*( 1)Mo 1 - C 16 4.54 0.74 0.052 1. BD ( 1)Mo 1 - P 3 /165. BD*( 1) O 2 - C 11 0.67 0.93 0.023 1. BD ( 1)Mo 1 - P 3 /166. BD*( 2) O 2 - C 11 2.20 0.36 0.026 1. BD ( 1)Mo 1 - P 3 /167. BD*( 3) O 2 - C 11 0.63 0.36 0.014 1. BD ( 1)Mo 1 - P 3 /168. BD*( 1) P 3 - C 4 1.77 0.56 0.029 1. BD ( 1)Mo 1 - P 3 /169. BD*( 1) P 3 - C 5 1.72 0.56 0.028 1. BD ( 1)Mo 1 - P 3 /170. BD*( 1) P 3 - C 6 2.61 0.56 0.035 1. BD ( 1)Mo 1 - P 3 /171. BD*( 1) C 4 - H 18 2.19 0.82 0.039 1. BD ( 1)Mo 1 - P 3 /175. BD*( 1) C 5 - H 22 2.19 0.82 0.039 1. BD ( 1)Mo 1 - P 3 /177. BD*( 1) C 6 - H 24 2.14 0.81 0.038 1. BD ( 1)Mo 1 - P 3 /180. BD*( 1) P 7 - C 8 1.13 0.56 0.023 1. BD ( 1)Mo 1 - P 3 /195. BD*( 1) C 14 - O 15 0.66 0.93 0.023 1. BD ( 1)Mo 1 - P 3 /196. BD*( 2) C 14 - O 15 2.32 0.36 0.026 1. BD ( 1)Mo 1 - P 3 /197. BD*( 3) C 14 - O 15 0.57 0.36 0.013 1. BD ( 1)Mo 1 - P 3 /198. BD*( 1) C 16 - O 17 0.76 0.93 0.024 1. BD ( 1)Mo 1 - P 3 /199. BD*( 2) C 16 - O 17 1.55 0.38 0.022 2. BD ( 1)Mo 1 - P 7 / 68. RY*( 1)Mo 1 2.39 10.60 0.146 2. BD ( 1)Mo 1 - P 7 / 69. RY*( 2)Mo 1 0.52 1.17 0.023 2. BD ( 1)Mo 1 - P 7 / 70. RY*( 3)Mo 1 0.63 0.94 0.022 2. BD ( 1)Mo 1 - P 7 /100. RY*( 4) P 7 1.62 14.94 0.143 2. BD ( 1)Mo 1 - P 7 /116. RY*( 4) C 11 0.67 1.86 0.032 2. BD ( 1)Mo 1 - P 7 /121. RY*( 1) C 13 0.58 0.95 0.021 2. BD ( 1)Mo 1 - P 7 /128. RY*( 4) C 14 0.67 1.86 0.032 2. BD ( 1)Mo 1 - P 7 /133. RY*( 1) C 16 1.52 0.95 0.035 2. BD ( 1)Mo 1 - P 7 /159. BD*( 1)Mo 1 - P 3 1.74 0.72 0.032 2. BD ( 1)Mo 1 - P 7 /160. BD*( 1)Mo 1 - P 7 3.91 0.71 0.047 2. BD ( 1)Mo 1 - P 7 /161. BD*( 1)Mo 1 - C 11 4.10 0.72 0.049 2. BD ( 1)Mo 1 - P 7 /162. BD*( 1)Mo 1 - C 13 4.40 0.74 0.051 2. BD ( 1)Mo 1 - P 7 /163. BD*( 1)Mo 1 - C 14 4.10 0.72 0.049 2. BD ( 1)Mo 1 - P 7 /164. BD*( 1)Mo 1 - C 16 7.06 0.74 0.065 2. BD ( 1)Mo 1 - P 7 /165. BD*( 1) O 2 - C 11 0.62 0.93 0.022 2. BD ( 1)Mo 1 - P 7 /166. BD*( 2) O 2 - C 11 0.89 0.36 0.016 2. BD ( 1)Mo 1 - P 7 /167. BD*( 3) O 2 - C 11 2.15 0.36 0.025 2. BD ( 1)Mo 1 - P 7 /169. BD*( 1) P 3 - C 5 0.53 0.56 0.016 2. BD ( 1)Mo 1 - P 7 /180. BD*( 1) P 7 - C 8 1.62 0.56 0.028 2. BD ( 1)Mo 1 - P 7 /181. BD*( 1) P 7 - C 9 2.16 0.56 0.032 2. BD ( 1)Mo 1 - P 7 /182. BD*( 1) P 7 - C 10 2.17 0.56 0.032 2. BD ( 1)Mo 1 - P 7 /184. BD*( 1) C 8 - H 28 2.11 0.82 0.038 2. BD ( 1)Mo 1 - P 7 /187. BD*( 1) C 9 - H 31 2.19 0.81 0.039 2. BD ( 1)Mo 1 - P 7 /190. BD*( 1) C 10 - H 34 2.18 0.81 0.039 2. BD ( 1)Mo 1 - P 7 /192. BD*( 1) O 12 - C 13 0.79 0.93 0.025 2. BD ( 1)Mo 1 - P 7 /193. BD*( 2) O 12 - C 13 1.10 0.38 0.019 2. BD ( 1)Mo 1 - P 7 /195. BD*( 1) C 14 - O 15 0.62 0.93 0.022 2. BD ( 1)Mo 1 - P 7 /196. BD*( 2) C 14 - O 15 0.80 0.36 0.015 2. BD ( 1)Mo 1 - P 7 /197. BD*( 3) C 14 - O 15 2.22 0.36 0.026 3. BD ( 1)Mo 1 - C 11 / 68. RY*( 1)Mo 1 2.74 10.80 0.156 3. BD ( 1)Mo 1 - C 11 / 79. RY*( 3) O 2 1.60 2.62 0.059 3. BD ( 1)Mo 1 - C 11 /116. RY*( 4) C 11 1.26 2.06 0.046 3. BD ( 1)Mo 1 - C 11 /121. RY*( 1) C 13 0.64 1.15 0.024 3. BD ( 1)Mo 1 - C 11 /125. RY*( 1) C 14 1.47 1.13 0.037 3. BD ( 1)Mo 1 - C 11 /133. RY*( 1) C 16 0.60 1.15 0.024 3. BD ( 1)Mo 1 - C 11 /159. BD*( 1)Mo 1 - P 3 4.61 0.92 0.059 3. BD ( 1)Mo 1 - C 11 /160. BD*( 1)Mo 1 - P 7 4.52 0.91 0.058 3. BD ( 1)Mo 1 - C 11 /161. BD*( 1)Mo 1 - C 11 0.89 0.92 0.026 3. BD ( 1)Mo 1 - C 11 /162. BD*( 1)Mo 1 - C 13 5.64 0.94 0.066 3. BD ( 1)Mo 1 - C 11 /163. BD*( 1)Mo 1 - C 14 8.04 0.92 0.078 3. BD ( 1)Mo 1 - C 11 /164. BD*( 1)Mo 1 - C 16 5.76 0.94 0.067 3. BD ( 1)Mo 1 - C 11 /165. BD*( 1) O 2 - C 11 0.86 1.13 0.028 3. BD ( 1)Mo 1 - C 11 /169. BD*( 1) P 3 - C 5 0.57 0.76 0.019 3. BD ( 1)Mo 1 - C 11 /182. BD*( 1) P 7 - C 10 0.79 0.76 0.022 3. BD ( 1)Mo 1 - C 11 /192. BD*( 1) O 12 - C 13 0.85 1.13 0.028 3. BD ( 1)Mo 1 - C 11 /194. BD*( 3) O 12 - C 13 1.27 0.57 0.025 3. BD ( 1)Mo 1 - C 11 /198. BD*( 1) C 16 - O 17 0.81 1.13 0.027 3. BD ( 1)Mo 1 - C 11 /200. BD*( 3) C 16 - O 17 1.17 0.57 0.024 4. BD ( 1)Mo 1 - C 13 / 62. LP ( 2)Mo 1 0.67 0.46 0.026 4. BD ( 1)Mo 1 - C 13 / 68. RY*( 1)Mo 1 3.20 10.79 0.170 4. BD ( 1)Mo 1 - C 13 / 69. RY*( 2)Mo 1 0.70 1.36 0.028 4. BD ( 1)Mo 1 - C 13 / 70. RY*( 3)Mo 1 0.61 1.14 0.024 4. BD ( 1)Mo 1 - C 13 /113. RY*( 1) C 11 0.51 1.12 0.022 4. BD ( 1)Mo 1 - C 13 /116. RY*( 4) C 11 0.57 2.06 0.031 4. BD ( 1)Mo 1 - C 13 /119. RY*( 3) O 12 1.68 2.70 0.062 4. BD ( 1)Mo 1 - C 13 /124. RY*( 4) C 13 1.13 2.10 0.044 4. BD ( 1)Mo 1 - C 13 /125. RY*( 1) C 14 0.51 1.12 0.022 4. BD ( 1)Mo 1 - C 13 /128. RY*( 4) C 14 0.57 2.05 0.031 4. BD ( 1)Mo 1 - C 13 /133. RY*( 1) C 16 0.66 1.15 0.025 4. BD ( 1)Mo 1 - C 13 /159. BD*( 1)Mo 1 - P 3 7.07 0.92 0.072 4. BD ( 1)Mo 1 - C 13 /160. BD*( 1)Mo 1 - P 7 5.97 0.91 0.066 4. BD ( 1)Mo 1 - C 13 /161. BD*( 1)Mo 1 - C 11 6.83 0.91 0.071 4. BD ( 1)Mo 1 - C 13 /162. BD*( 1)Mo 1 - C 13 1.69 0.94 0.036 4. BD ( 1)Mo 1 - C 13 /163. BD*( 1)Mo 1 - C 14 6.82 0.91 0.071 4. BD ( 1)Mo 1 - C 13 /164. BD*( 1)Mo 1 - C 16 5.25 0.94 0.063 4. BD ( 1)Mo 1 - C 13 /165. BD*( 1) O 2 - C 11 0.75 1.13 0.027 4. BD ( 1)Mo 1 - C 13 /166. BD*( 2) O 2 - C 11 1.60 0.56 0.027 4. BD ( 1)Mo 1 - C 13 /192. BD*( 1) O 12 - C 13 0.75 1.13 0.026 4. BD ( 1)Mo 1 - C 13 /195. BD*( 1) C 14 - O 15 0.75 1.13 0.027 4. BD ( 1)Mo 1 - C 13 /196. BD*( 2) C 14 - O 15 1.65 0.56 0.028 4. BD ( 1)Mo 1 - C 13 /198. BD*( 1) C 16 - O 17 0.61 1.12 0.024 4. BD ( 1)Mo 1 - C 13 /199. BD*( 2) C 16 - O 17 1.77 0.58 0.030 5. BD ( 1)Mo 1 - C 14 / 68. RY*( 1)Mo 1 2.71 10.80 0.156 5. BD ( 1)Mo 1 - C 14 /113. RY*( 1) C 11 1.45 1.13 0.037 5. BD ( 1)Mo 1 - C 14 /121. RY*( 1) C 13 0.63 1.15 0.024 5. BD ( 1)Mo 1 - C 14 /128. RY*( 4) C 14 1.25 2.06 0.046 5. BD ( 1)Mo 1 - C 14 /131. RY*( 3) O 15 1.59 2.62 0.059 5. BD ( 1)Mo 1 - C 14 /133. RY*( 1) C 16 0.61 1.15 0.024 5. BD ( 1)Mo 1 - C 14 /159. BD*( 1)Mo 1 - P 3 4.58 0.92 0.058 5. BD ( 1)Mo 1 - C 14 /160. BD*( 1)Mo 1 - P 7 4.51 0.91 0.058 5. BD ( 1)Mo 1 - C 14 /161. BD*( 1)Mo 1 - C 11 8.05 0.92 0.078 5. BD ( 1)Mo 1 - C 14 /162. BD*( 1)Mo 1 - C 13 5.64 0.94 0.066 5. BD ( 1)Mo 1 - C 14 /163. BD*( 1)Mo 1 - C 14 0.89 0.92 0.026 5. BD ( 1)Mo 1 - C 14 /164. BD*( 1)Mo 1 - C 16 5.74 0.94 0.066 5. BD ( 1)Mo 1 - C 14 /168. BD*( 1) P 3 - C 4 0.63 0.76 0.020 5. BD ( 1)Mo 1 - C 14 /181. BD*( 1) P 7 - C 9 0.77 0.76 0.022 5. BD ( 1)Mo 1 - C 14 /192. BD*( 1) O 12 - C 13 0.85 1.13 0.028 5. BD ( 1)Mo 1 - C 14 /194. BD*( 3) O 12 - C 13 1.26 0.57 0.025 5. BD ( 1)Mo 1 - C 14 /195. BD*( 1) C 14 - O 15 0.87 1.13 0.028 5. BD ( 1)Mo 1 - C 14 /198. BD*( 1) C 16 - O 17 0.81 1.13 0.027 5. BD ( 1)Mo 1 - C 14 /200. BD*( 3) C 16 - O 17 1.18 0.57 0.024 6. BD ( 1)Mo 1 - C 16 / 62. LP ( 2)Mo 1 0.66 0.46 0.026 6. BD ( 1)Mo 1 - C 16 / 68. RY*( 1)Mo 1 3.62 10.79 0.180 6. BD ( 1)Mo 1 - C 16 / 69. RY*( 2)Mo 1 0.72 1.36 0.029 6. BD ( 1)Mo 1 - C 16 / 70. RY*( 3)Mo 1 0.60 1.14 0.024 6. BD ( 1)Mo 1 - C 16 /113. RY*( 1) C 11 0.57 1.12 0.023 6. BD ( 1)Mo 1 - C 16 /116. RY*( 4) C 11 0.71 2.06 0.035 6. BD ( 1)Mo 1 - C 16 /121. RY*( 1) C 13 0.60 1.14 0.024 6. BD ( 1)Mo 1 - C 16 /122. RY*( 2) C 13 0.55 1.05 0.022 6. BD ( 1)Mo 1 - C 16 /125. RY*( 1) C 14 0.57 1.12 0.023 6. BD ( 1)Mo 1 - C 16 /128. RY*( 4) C 14 0.71 2.05 0.035 6. BD ( 1)Mo 1 - C 16 /136. RY*( 4) C 16 1.24 2.08 0.046 6. BD ( 1)Mo 1 - C 16 /139. RY*( 3) O 17 1.82 2.73 0.064 6. BD ( 1)Mo 1 - C 16 /159. BD*( 1)Mo 1 - P 3 6.61 0.92 0.070 6. BD ( 1)Mo 1 - C 16 /160. BD*( 1)Mo 1 - P 7 6.70 0.91 0.070 6. BD ( 1)Mo 1 - C 16 /161. BD*( 1)Mo 1 - C 11 7.03 0.91 0.072 6. BD ( 1)Mo 1 - C 16 /162. BD*( 1)Mo 1 - C 13 5.36 0.94 0.064 6. BD ( 1)Mo 1 - C 16 /163. BD*( 1)Mo 1 - C 14 7.01 0.91 0.072 6. BD ( 1)Mo 1 - C 16 /164. BD*( 1)Mo 1 - C 16 2.04 0.94 0.039 6. BD ( 1)Mo 1 - C 16 /165. BD*( 1) O 2 - C 11 0.77 1.13 0.027 6. BD ( 1)Mo 1 - C 16 /167. BD*( 3) O 2 - C 11 1.41 0.56 0.026 6. BD ( 1)Mo 1 - C 16 /170. BD*( 1) P 3 - C 6 1.38 0.75 0.029 6. BD ( 1)Mo 1 - C 16 /192. BD*( 1) O 12 - C 13 0.63 1.13 0.024 6. BD ( 1)Mo 1 - C 16 /193. BD*( 2) O 12 - C 13 1.55 0.58 0.028 6. BD ( 1)Mo 1 - C 16 /195. BD*( 1) C 14 - O 15 0.76 1.13 0.027 6. BD ( 1)Mo 1 - C 16 /197. BD*( 3) C 14 - O 15 1.45 0.56 0.026 6. BD ( 1)Mo 1 - C 16 /198. BD*( 1) C 16 - O 17 0.77 1.12 0.027 7. BD ( 1) O 2 - C 11 / 68. RY*( 1)Mo 1 0.89 11.42 0.090 7. BD ( 1) O 2 - C 11 /113. RY*( 1) C 11 2.34 1.75 0.057 7. BD ( 1) O 2 - C 11 /128. RY*( 4) C 14 0.69 2.67 0.038 7. BD ( 1) O 2 - C 11 /161. BD*( 1)Mo 1 - C 11 0.73 1.54 0.031 8. BD ( 2) O 2 - C 11 / 61. LP ( 1)Mo 1 1.52 0.28 0.036 9. BD ( 3) O 2 - C 11 / 63. LP ( 3)Mo 1 1.39 0.33 0.033 10. BD ( 1) P 3 - C 4 /169. BD*( 1) P 3 - C 5 0.55 0.72 0.018 10. BD ( 1) P 3 - C 4 /170. BD*( 1) P 3 - C 6 0.62 0.72 0.019 10. BD ( 1) P 3 - C 4 /176. BD*( 1) C 5 - H 23 1.42 0.99 0.033 10. BD ( 1) P 3 - C 4 /179. BD*( 1) C 6 - H 26 1.42 0.97 0.033 11. BD ( 1) P 3 - C 5 /168. BD*( 1) P 3 - C 4 0.55 0.72 0.018 11. BD ( 1) P 3 - C 5 /170. BD*( 1) P 3 - C 6 0.61 0.72 0.019 11. BD ( 1) P 3 - C 5 /173. BD*( 1) C 4 - H 20 1.42 0.98 0.033 11. BD ( 1) P 3 - C 5 /178. BD*( 1) C 6 - H 25 1.44 0.97 0.033 12. BD ( 1) P 3 - C 6 / 68. RY*( 1)Mo 1 0.58 10.77 0.071 12. BD ( 1) P 3 - C 6 /168. BD*( 1) P 3 - C 4 0.62 0.73 0.019 12. BD ( 1) P 3 - C 6 /169. BD*( 1) P 3 - C 5 0.61 0.73 0.019 12. BD ( 1) P 3 - C 6 /172. BD*( 1) C 4 - H 19 1.36 0.99 0.033 12. BD ( 1) P 3 - C 6 /174. BD*( 1) C 5 - H 21 1.37 1.00 0.033 13. BD ( 1) C 4 - H 18 /159. BD*( 1)Mo 1 - P 3 0.97 0.89 0.027 14. BD ( 1) C 4 - H 19 /170. BD*( 1) P 3 - C 6 1.82 0.72 0.033 15. BD ( 1) C 4 - H 20 /169. BD*( 1) P 3 - C 5 1.74 0.73 0.032 16. BD ( 1) C 5 - H 21 /170. BD*( 1) P 3 - C 6 1.80 0.72 0.032 17. BD ( 1) C 5 - H 22 /159. BD*( 1)Mo 1 - P 3 0.97 0.89 0.027 18. BD ( 1) C 5 - H 23 /168. BD*( 1) P 3 - C 4 1.75 0.73 0.032 19. BD ( 1) C 6 - H 24 /159. BD*( 1)Mo 1 - P 3 0.89 0.90 0.026 20. BD ( 1) C 6 - H 25 /169. BD*( 1) P 3 - C 5 1.59 0.74 0.031 21. BD ( 1) C 6 - H 26 /168. BD*( 1) P 3 - C 4 1.62 0.74 0.031 22. BD ( 1) P 7 - C 8 /181. BD*( 1) P 7 - C 9 0.57 0.72 0.018 22. BD ( 1) P 7 - C 8 /182. BD*( 1) P 7 - C 10 0.57 0.72 0.018 22. BD ( 1) P 7 - C 8 /188. BD*( 1) C 9 - H 32 1.43 0.98 0.033 22. BD ( 1) P 7 - C 8 /191. BD*( 1) C 10 - H 35 1.43 0.98 0.033 23. BD ( 1) P 7 - C 9 /180. BD*( 1) P 7 - C 8 0.59 0.73 0.019 23. BD ( 1) P 7 - C 9 /182. BD*( 1) P 7 - C 10 0.63 0.72 0.019 23. BD ( 1) P 7 - C 9 /183. BD*( 1) C 8 - H 27 1.37 0.99 0.033 23. BD ( 1) P 7 - C 9 /189. BD*( 1) C 10 - H 33 1.38 0.99 0.033 24. BD ( 1) P 7 - C 10 /180. BD*( 1) P 7 - C 8 0.59 0.73 0.019 24. BD ( 1) P 7 - C 10 /181. BD*( 1) P 7 - C 9 0.63 0.72 0.019 24. BD ( 1) P 7 - C 10 /185. BD*( 1) C 8 - H 29 1.37 0.99 0.033 24. BD ( 1) P 7 - C 10 /186. BD*( 1) C 9 - H 30 1.38 0.99 0.033 25. BD ( 1) C 8 - H 27 /181. BD*( 1) P 7 - C 9 1.72 0.72 0.032 26. BD ( 1) C 8 - H 28 /160. BD*( 1)Mo 1 - P 7 1.07 0.88 0.028 27. BD ( 1) C 8 - H 29 /182. BD*( 1) P 7 - C 10 1.72 0.72 0.032 28. BD ( 1) C 9 - H 30 /182. BD*( 1) P 7 - C 10 1.75 0.73 0.032 29. BD ( 1) C 9 - H 31 /160. BD*( 1)Mo 1 - P 7 0.90 0.89 0.026 30. BD ( 1) C 9 - H 32 /180. BD*( 1) P 7 - C 8 1.67 0.74 0.031 31. BD ( 1) C 10 - H 33 /181. BD*( 1) P 7 - C 9 1.75 0.73 0.032 32. BD ( 1) C 10 - H 34 /160. BD*( 1)Mo 1 - P 7 0.91 0.89 0.026 33. BD ( 1) C 10 - H 35 /180. BD*( 1) P 7 - C 8 1.66 0.74 0.031 34. BD ( 1) O 12 - C 13 /121. RY*( 1) C 13 2.03 1.73 0.053 34. BD ( 1) O 12 - C 13 /162. BD*( 1)Mo 1 - C 13 1.09 1.52 0.037 35. BD ( 2) O 12 - C 13 / 62. LP ( 2)Mo 1 1.72 0.33 0.038 36. BD ( 3) O 12 - C 13 / 61. LP ( 1)Mo 1 1.00 0.26 0.028 36. BD ( 3) O 12 - C 13 / 63. LP ( 3)Mo 1 1.36 0.31 0.031 37. BD ( 1) C 14 - O 15 / 68. RY*( 1)Mo 1 0.89 11.42 0.090 37. BD ( 1) C 14 - O 15 /116. RY*( 4) C 11 0.70 2.68 0.039 37. BD ( 1) C 14 - O 15 /125. RY*( 1) C 14 2.34 1.75 0.057 37. BD ( 1) C 14 - O 15 /163. BD*( 1)Mo 1 - C 14 0.73 1.54 0.031 38. BD ( 2) C 14 - O 15 / 61. LP ( 1)Mo 1 1.50 0.28 0.035 39. BD ( 3) C 14 - O 15 / 63. LP ( 3)Mo 1 1.39 0.33 0.033 40. BD ( 1) C 16 - O 17 / 62. LP ( 2)Mo 1 0.55 1.05 0.038 40. BD ( 1) C 16 - O 17 /133. RY*( 1) C 16 2.05 1.73 0.054 40. BD ( 1) C 16 - O 17 /164. BD*( 1)Mo 1 - C 16 0.99 1.52 0.036 41. BD ( 2) C 16 - O 17 / 62. LP ( 2)Mo 1 1.56 0.33 0.036 42. BD ( 3) C 16 - O 17 / 61. LP ( 1)Mo 1 0.84 0.26 0.025 42. BD ( 3) C 16 - O 17 / 63. LP ( 3)Mo 1 1.59 0.31 0.034 43. CR ( 1)Mo 1 / 68. RY*( 1)Mo 1 2.90 12.54 0.171 43. CR ( 1)Mo 1 / 81. RY*( 1) P 3 0.51 4.31 0.042 43. CR ( 1)Mo 1 /113. RY*( 1) C 11 2.42 2.87 0.074 43. CR ( 1)Mo 1 /116. RY*( 4) C 11 0.85 3.80 0.051 43. CR ( 1)Mo 1 /121. RY*( 1) C 13 2.81 2.89 0.080 43. CR ( 1)Mo 1 /124. RY*( 4) C 13 0.75 3.84 0.048 43. CR ( 1)Mo 1 /125. RY*( 1) C 14 2.42 2.87 0.074 43. CR ( 1)Mo 1 /128. RY*( 4) C 14 0.85 3.80 0.051 43. CR ( 1)Mo 1 /133. RY*( 1) C 16 2.89 2.90 0.082 43. CR ( 1)Mo 1 /136. RY*( 4) C 16 0.73 3.83 0.047 43. CR ( 1)Mo 1 /161. BD*( 1)Mo 1 - C 11 1.09 2.66 0.049 43. CR ( 1)Mo 1 /162. BD*( 1)Mo 1 - C 13 1.20 2.68 0.052 43. CR ( 1)Mo 1 /163. BD*( 1)Mo 1 - C 14 1.09 2.66 0.049 43. CR ( 1)Mo 1 /164. BD*( 1)Mo 1 - C 16 1.33 2.68 0.055 43. CR ( 1)Mo 1 /165. BD*( 1) O 2 - C 11 6.67 2.87 0.124 43. CR ( 1)Mo 1 /170. BD*( 1) P 3 - C 6 0.79 2.50 0.040 43. CR ( 1)Mo 1 /181. BD*( 1) P 7 - C 9 0.56 2.50 0.034 43. CR ( 1)Mo 1 /182. BD*( 1) P 7 - C 10 0.57 2.50 0.034 43. CR ( 1)Mo 1 /192. BD*( 1) O 12 - C 13 7.28 2.87 0.129 43. CR ( 1)Mo 1 /195. BD*( 1) C 14 - O 15 6.66 2.87 0.124 43. CR ( 1)Mo 1 /198. BD*( 1) C 16 - O 17 7.29 2.87 0.129 44. CR ( 2)Mo 1 /162. BD*( 1)Mo 1 - C 13 1.08 1.80 0.040 44. CR ( 2)Mo 1 /164. BD*( 1)Mo 1 - C 16 1.43 1.80 0.047 44. CR ( 2)Mo 1 /166. BD*( 2) O 2 - C 11 1.03 1.42 0.036 44. CR ( 2)Mo 1 /170. BD*( 1) P 3 - C 6 0.66 1.62 0.029 44. CR ( 2)Mo 1 /192. BD*( 1) O 12 - C 13 1.57 1.99 0.050 44. CR ( 2)Mo 1 /196. BD*( 2) C 14 - O 15 1.01 1.42 0.035 44. CR ( 2)Mo 1 /198. BD*( 1) C 16 - O 17 1.76 1.99 0.053 45. CR ( 3)Mo 1 / 68. RY*( 1)Mo 1 0.51 11.66 0.069 45. CR ( 3)Mo 1 /162. BD*( 1)Mo 1 - C 13 1.57 1.80 0.049 45. CR ( 3)Mo 1 /164. BD*( 1)Mo 1 - C 16 1.38 1.80 0.046 45. CR ( 3)Mo 1 /167. BD*( 3) O 2 - C 11 0.98 1.42 0.035 45. CR ( 3)Mo 1 /192. BD*( 1) O 12 - C 13 1.04 1.99 0.041 45. CR ( 3)Mo 1 /193. BD*( 2) O 12 - C 13 1.16 1.45 0.039 45. CR ( 3)Mo 1 /197. BD*( 3) C 14 - O 15 0.96 1.42 0.034 45. CR ( 3)Mo 1 /198. BD*( 1) C 16 - O 17 0.85 1.99 0.037 45. CR ( 3)Mo 1 /199. BD*( 2) C 16 - O 17 1.24 1.45 0.040 46. CR ( 4)Mo 1 /113. RY*( 1) C 11 0.62 1.99 0.032 46. CR ( 4)Mo 1 /125. RY*( 1) C 14 0.62 1.99 0.032 46. CR ( 4)Mo 1 /161. BD*( 1)Mo 1 - C 11 0.71 1.78 0.033 46. CR ( 4)Mo 1 /163. BD*( 1)Mo 1 - C 14 0.71 1.78 0.033 46. CR ( 4)Mo 1 /165. BD*( 1) O 2 - C 11 2.57 1.99 0.064 46. CR ( 4)Mo 1 /194. BD*( 3) O 12 - C 13 1.39 1.43 0.042 46. CR ( 4)Mo 1 /195. BD*( 1) C 14 - O 15 2.57 1.99 0.064 46. CR ( 4)Mo 1 /200. BD*( 3) C 16 - O 17 1.41 1.43 0.042 47. CR ( 1) O 2 /113. RY*( 1) C 11 6.14 19.53 0.311 47. CR ( 1) O 2 /161. BD*( 1)Mo 1 - C 11 0.77 19.32 0.112 48. CR ( 1) C 4 /141. RY*( 1) H 18 0.75 10.92 0.081 48. CR ( 1) C 4 /142. RY*( 1) H 19 0.82 10.96 0.084 48. CR ( 1) C 4 /143. RY*( 1) H 20 0.78 10.96 0.083 49. CR ( 1) C 5 /144. RY*( 1) H 21 0.82 10.96 0.085 49. CR ( 1) C 5 /145. RY*( 1) H 22 0.75 10.92 0.081 49. CR ( 1) C 5 /146. RY*( 1) H 23 0.79 10.96 0.083 50. CR ( 1) C 6 / 83. RY*( 3) P 3 0.59 11.02 0.072 50. CR ( 1) C 6 /147. RY*( 1) H 24 0.77 10.93 0.082 50. CR ( 1) C 6 /148. RY*( 1) H 25 0.77 10.99 0.082 50. CR ( 1) C 6 /149. RY*( 1) H 26 0.77 10.98 0.082 51. CR ( 1) C 8 / 99. RY*( 3) P 7 0.56 10.96 0.070 51. CR ( 1) C 8 /150. RY*( 1) H 27 0.80 10.94 0.083 51. CR ( 1) C 8 /151. RY*( 1) H 28 0.74 10.94 0.080 51. CR ( 1) C 8 /152. RY*( 1) H 29 0.80 10.94 0.083 52. CR ( 1) C 9 /153. RY*( 1) H 30 0.80 10.96 0.084 52. CR ( 1) C 9 /154. RY*( 1) H 31 0.76 10.92 0.081 52. CR ( 1) C 9 /155. RY*( 1) H 32 0.77 11.00 0.082 53. CR ( 1) C 10 /156. RY*( 1) H 33 0.80 10.96 0.084 53. CR ( 1) C 10 /157. RY*( 1) H 34 0.76 10.92 0.081 53. CR ( 1) C 10 /158. RY*( 1) H 35 0.78 11.01 0.083 54. CR ( 1) C 11 / 63. LP ( 3)Mo 1 0.67 10.06 0.127 54. CR ( 1) C 11 / 74. RY*( 7)Mo 1 0.65 10.78 0.075 54. CR ( 1) C 11 / 80. RY*( 4) O 2 0.66 10.94 0.076 54. CR ( 1) C 11 /161. BD*( 1)Mo 1 - C 11 0.87 10.52 0.089 54. CR ( 1) C 11 /165. BD*( 1) O 2 - C 11 1.22 10.73 0.102 55. CR ( 1) O 12 /121. RY*( 1) C 13 6.09 19.53 0.309 55. CR ( 1) O 12 /162. BD*( 1)Mo 1 - C 13 1.06 19.32 0.131 56. CR ( 1) C 13 / 62. LP ( 2)Mo 1 0.57 10.05 0.121 56. CR ( 1) C 13 / 76. RY*( 9)Mo 1 0.54 10.78 0.068 56. CR ( 1) C 13 /120. RY*( 4) O 12 0.66 10.90 0.076 56. CR ( 1) C 13 /162. BD*( 1)Mo 1 - C 13 1.16 10.52 0.101 56. CR ( 1) C 13 /192. BD*( 1) O 12 - C 13 1.13 10.71 0.098 57. CR ( 1) C 14 / 63. LP ( 3)Mo 1 0.68 10.06 0.127 57. CR ( 1) C 14 / 74. RY*( 7)Mo 1 0.62 10.78 0.073 57. CR ( 1) C 14 /132. RY*( 4) O 15 0.65 10.95 0.075 57. CR ( 1) C 14 /163. BD*( 1)Mo 1 - C 14 0.87 10.52 0.088 57. CR ( 1) C 14 /195. BD*( 1) C 14 - O 15 1.22 10.73 0.102 58. CR ( 1) O 15 /125. RY*( 1) C 14 6.14 19.53 0.311 58. CR ( 1) O 15 /163. BD*( 1)Mo 1 - C 14 0.77 19.32 0.112 59. CR ( 1) C 16 / 62. LP ( 2)Mo 1 0.73 10.05 0.136 59. CR ( 1) C 16 / 76. RY*( 9)Mo 1 0.59 10.78 0.071 59. CR ( 1) C 16 /140. RY*( 4) O 17 0.64 10.90 0.074 59. CR ( 1) C 16 /164. BD*( 1)Mo 1 - C 16 1.02 10.53 0.095 59. CR ( 1) C 16 /198. BD*( 1) C 16 - O 17 1.17 10.71 0.100 60. CR ( 1) O 17 /133. RY*( 1) C 16 6.10 19.54 0.310 60. CR ( 1) O 17 /164. BD*( 1)Mo 1 - C 16 1.05 19.33 0.131 61. LP ( 1)Mo 1 / 73. RY*( 6)Mo 1 0.89 0.73 0.026 61. LP ( 1)Mo 1 /115. RY*( 3) C 11 1.93 0.62 0.036 61. LP ( 1)Mo 1 /123. RY*( 3) C 13 1.52 0.57 0.031 61. LP ( 1)Mo 1 /127. RY*( 3) C 14 2.04 0.61 0.037 61. LP ( 1)Mo 1 /134. RY*( 2) C 16 1.24 0.58 0.028 61. LP ( 1)Mo 1 /166. BD*( 2) O 2 - C 11 37.59 0.15 0.074 61. LP ( 1)Mo 1 /167. BD*( 3) O 2 - C 11 1.60 0.15 0.015 61. LP ( 1)Mo 1 /168. BD*( 1) P 3 - C 4 0.58 0.35 0.015 61. LP ( 1)Mo 1 /169. BD*( 1) P 3 - C 5 0.52 0.35 0.014 61. LP ( 1)Mo 1 /181. BD*( 1) P 7 - C 9 0.58 0.35 0.015 61. LP ( 1)Mo 1 /182. BD*( 1) P 7 - C 10 0.58 0.35 0.015 61. LP ( 1)Mo 1 /194. BD*( 3) O 12 - C 13 21.09 0.16 0.058 61. LP ( 1)Mo 1 /196. BD*( 2) C 14 - O 15 37.00 0.15 0.073 61. LP ( 1)Mo 1 /197. BD*( 3) C 14 - O 15 2.07 0.15 0.017 61. LP ( 1)Mo 1 /200. BD*( 3) C 16 - O 17 17.79 0.16 0.053 62. LP ( 2)Mo 1 / 69. RY*( 2)Mo 1 1.48 0.90 0.039 62. LP ( 2)Mo 1 / 70. RY*( 3)Mo 1 1.94 0.67 0.039 62. LP ( 2)Mo 1 / 81. RY*( 1) P 3 1.57 2.10 0.062 62. LP ( 2)Mo 1 / 83. RY*( 3) P 3 3.36 1.03 0.063 62. LP ( 2)Mo 1 / 84. RY*( 4) P 3 1.79 14.54 0.174 62. LP ( 2)Mo 1 / 97. RY*( 1) P 7 2.22 2.00 0.072 62. LP ( 2)Mo 1 / 99. RY*( 3) P 7 3.44 0.97 0.062 62. LP ( 2)Mo 1 /100. RY*( 4) P 7 2.73 14.68 0.216 62. LP ( 2)Mo 1 /122. RY*( 2) C 13 1.34 0.58 0.030 62. LP ( 2)Mo 1 /126. RY*( 2) C 14 0.52 0.56 0.018 62. LP ( 2)Mo 1 /135. RY*( 3) C 16 0.74 0.56 0.022 62. LP ( 2)Mo 1 /136. RY*( 4) C 16 0.54 1.62 0.032 62. LP ( 2)Mo 1 /159. BD*( 1)Mo 1 - P 3 9.81 0.45 0.069 62. LP ( 2)Mo 1 /160. BD*( 1)Mo 1 - P 7 16.79 0.44 0.089 62. LP ( 2)Mo 1 /162. BD*( 1)Mo 1 - C 13 18.11 0.47 0.096 62. LP ( 2)Mo 1 /164. BD*( 1)Mo 1 - C 16 25.90 0.47 0.114 62. LP ( 2)Mo 1 /167. BD*( 3) O 2 - C 11 5.21 0.09 0.022 62. LP ( 2)Mo 1 /168. BD*( 1) P 3 - C 4 0.74 0.29 0.016 62. LP ( 2)Mo 1 /169. BD*( 1) P 3 - C 5 0.79 0.29 0.016 62. LP ( 2)Mo 1 /180. BD*( 1) P 7 - C 8 2.08 0.29 0.026 62. LP ( 2)Mo 1 /192. BD*( 1) O 12 - C 13 0.89 0.66 0.026 62. LP ( 2)Mo 1 /193. BD*( 2) O 12 - C 13 77.08 0.12 0.095 62. LP ( 2)Mo 1 /197. BD*( 3) C 14 - O 15 4.99 0.09 0.022 62. LP ( 2)Mo 1 /198. BD*( 1) C 16 - O 17 1.10 0.66 0.029 62. LP ( 2)Mo 1 /199. BD*( 2) C 16 - O 17 69.31 0.12 0.089 63. LP ( 3)Mo 1 / 75. RY*( 8)Mo 1 1.66 0.66 0.036 63. LP ( 3)Mo 1 / 82. RY*( 2) P 3 0.79 0.75 0.027 63. LP ( 3)Mo 1 / 98. RY*( 2) P 7 1.18 0.77 0.033 63. LP ( 3)Mo 1 /114. RY*( 2) C 11 1.16 0.55 0.028 63. LP ( 3)Mo 1 /116. RY*( 4) C 11 0.93 1.60 0.042 63. LP ( 3)Mo 1 /126. RY*( 2) C 14 0.98 0.56 0.026 63. LP ( 3)Mo 1 /128. RY*( 4) C 14 0.95 1.59 0.043 63. LP ( 3)Mo 1 /161. BD*( 1)Mo 1 - C 11 26.46 0.46 0.115 63. LP ( 3)Mo 1 /163. BD*( 1)Mo 1 - C 14 26.56 0.46 0.115 63. LP ( 3)Mo 1 /166. BD*( 2) O 2 - C 11 1.97 0.10 0.014 63. LP ( 3)Mo 1 /167. BD*( 3) O 2 - C 11 45.33 0.10 0.069 63. LP ( 3)Mo 1 /194. BD*( 3) O 12 - C 13 47.20 0.11 0.074 63. LP ( 3)Mo 1 /196. BD*( 2) C 14 - O 15 2.55 0.10 0.016 63. LP ( 3)Mo 1 /197. BD*( 3) C 14 - O 15 45.09 0.10 0.069 63. LP ( 3)Mo 1 /200. BD*( 3) C 16 - O 17 54.91 0.11 0.080 64. LP ( 1) O 2 /113. RY*( 1) C 11 14.31 1.28 0.121 64. LP ( 1) O 2 /161. BD*( 1)Mo 1 - C 11 5.08 1.07 0.068 65. LP ( 1) O 12 /121. RY*( 1) C 13 14.44 1.28 0.122 65. LP ( 1) O 12 /162. BD*( 1)Mo 1 - C 13 6.54 1.07 0.076 66. LP ( 1) O 15 /125. RY*( 1) C 14 14.30 1.28 0.121 66. LP ( 1) O 15 /163. BD*( 1)Mo 1 - C 14 5.08 1.07 0.068 67. LP ( 1) O 17 / 68. RY*( 1)Mo 1 0.52 10.93 0.068 67. LP ( 1) O 17 /133. RY*( 1) C 16 14.57 1.29 0.123 67. LP ( 1) O 17 /164. BD*( 1)Mo 1 - C 16 6.63 1.07 0.077 159. BD*( 1)Mo 1 - P 3 / 68. RY*( 1)Mo 1 8.64 9.88 1.128 159. BD*( 1)Mo 1 - P 3 / 69. RY*( 2)Mo 1 3.54 0.45 0.155 159. BD*( 1)Mo 1 - P 3 / 70. RY*( 3)Mo 1 4.06 0.22 0.116 159. BD*( 1)Mo 1 - P 3 / 76. RY*( 9)Mo 1 1.18 0.28 0.071 159. BD*( 1)Mo 1 - P 3 / 79. RY*( 3) O 2 1.19 1.70 0.176 159. BD*( 1)Mo 1 - P 3 / 80. RY*( 4) O 2 1.79 0.43 0.108 159. BD*( 1)Mo 1 - P 3 / 81. RY*( 1) P 3 5.60 1.65 0.372 159. BD*( 1)Mo 1 - P 3 / 83. RY*( 3) P 3 1.93 0.57 0.129 159. BD*( 1)Mo 1 - P 3 / 84. RY*( 4) P 3 5.34 14.09 1.073 159. BD*( 1)Mo 1 - P 3 /103. RY*( 3) C 8 0.53 0.23 0.044 159. BD*( 1)Mo 1 - P 3 /107. RY*( 3) C 9 1.59 0.06 0.038 159. BD*( 1)Mo 1 - P 3 /111. RY*( 3) C 10 1.67 0.06 0.039 159. BD*( 1)Mo 1 - P 3 /113. RY*( 1) C 11 3.66 0.20 0.098 159. BD*( 1)Mo 1 - P 3 /114. RY*( 2) C 11 1.05 0.09 0.038 159. BD*( 1)Mo 1 - P 3 /116. RY*( 4) C 11 4.16 1.14 0.266 159. BD*( 1)Mo 1 - P 3 /119. RY*( 3) O 12 1.39 1.79 0.195 159. BD*( 1)Mo 1 - P 3 /120. RY*( 4) O 12 1.47 0.39 0.094 159. BD*( 1)Mo 1 - P 3 /121. RY*( 1) C 13 5.55 0.23 0.127 159. BD*( 1)Mo 1 - P 3 /122. RY*( 2) C 13 0.88 0.13 0.041 159. BD*( 1)Mo 1 - P 3 /124. RY*( 4) C 13 2.82 1.18 0.222 159. BD*( 1)Mo 1 - P 3 /125. RY*( 1) C 14 3.63 0.21 0.098 159. BD*( 1)Mo 1 - P 3 /126. RY*( 2) C 14 1.35 0.10 0.046 159. BD*( 1)Mo 1 - P 3 /128. RY*( 4) C 14 4.14 1.13 0.265 159. BD*( 1)Mo 1 - P 3 /131. RY*( 3) O 15 1.17 1.70 0.174 159. BD*( 1)Mo 1 - P 3 /132. RY*( 4) O 15 1.80 0.43 0.109 159. BD*( 1)Mo 1 - P 3 /133. RY*( 1) C 16 3.53 0.23 0.103 159. BD*( 1)Mo 1 - P 3 /135. RY*( 3) C 16 0.94 0.11 0.039 159. BD*( 1)Mo 1 - P 3 /136. RY*( 4) C 16 3.63 1.17 0.251 159. BD*( 1)Mo 1 - P 3 /139. RY*( 3) O 17 1.38 1.81 0.195 159. BD*( 1)Mo 1 - P 3 /140. RY*( 4) O 17 1.15 0.40 0.084 159. BD*( 1)Mo 1 - P 3 /162. BD*( 1)Mo 1 - C 13 0.95 0.02 0.012 159. BD*( 1)Mo 1 - P 3 /164. BD*( 1)Mo 1 - C 16 157.44 0.02 0.149 159. BD*( 1)Mo 1 - P 3 /192. BD*( 1) O 12 - C 13 1.64 0.21 0.068 160. BD*( 1)Mo 1 - P 7 / 68. RY*( 1)Mo 1 9.34 9.89 1.106 160. BD*( 1)Mo 1 - P 7 / 69. RY*( 2)Mo 1 3.86 0.46 0.154 160. BD*( 1)Mo 1 - P 7 / 70. RY*( 3)Mo 1 4.27 0.23 0.115 160. BD*( 1)Mo 1 - P 7 / 76. RY*( 9)Mo 1 0.99 0.29 0.062 160. BD*( 1)Mo 1 - P 7 / 79. RY*( 3) O 2 1.29 1.71 0.173 160. BD*( 1)Mo 1 - P 7 / 80. RY*( 4) O 2 1.95 0.44 0.107 160. BD*( 1)Mo 1 - P 7 / 87. RY*( 3) C 4 1.28 0.12 0.045 160. BD*( 1)Mo 1 - P 7 / 91. RY*( 3) C 5 1.64 0.11 0.048 160. BD*( 1)Mo 1 - P 7 / 97. RY*( 1) P 7 6.11 1.56 0.356 160. BD*( 1)Mo 1 - P 7 / 99. RY*( 3) P 7 2.27 0.53 0.127 160. BD*( 1)Mo 1 - P 7 /100. RY*( 4) P 7 5.71 14.23 1.049 160. BD*( 1)Mo 1 - P 7 /107. RY*( 3) C 9 0.84 0.07 0.029 160. BD*( 1)Mo 1 - P 7 /111. RY*( 3) C 10 0.79 0.07 0.027 160. BD*( 1)Mo 1 - P 7 /113. RY*( 1) C 11 3.54 0.22 0.094 160. BD*( 1)Mo 1 - P 7 /115. RY*( 3) C 11 2.40 0.12 0.061 160. BD*( 1)Mo 1 - P 7 /116. RY*( 4) C 11 4.49 1.15 0.261 160. BD*( 1)Mo 1 - P 7 /119. RY*( 3) O 12 1.61 1.80 0.198 160. BD*( 1)Mo 1 - P 7 /120. RY*( 4) O 12 1.21 0.40 0.081 160. BD*( 1)Mo 1 - P 7 /121. RY*( 1) C 13 3.91 0.24 0.103 160. BD*( 1)Mo 1 - P 7 /124. RY*( 4) C 13 4.00 1.19 0.251 160. BD*( 1)Mo 1 - P 7 /125. RY*( 1) C 14 3.58 0.22 0.095 160. BD*( 1)Mo 1 - P 7 /126. RY*( 2) C 14 1.38 0.12 0.046 160. BD*( 1)Mo 1 - P 7 /127. RY*( 3) C 14 1.36 0.10 0.043 160. BD*( 1)Mo 1 - P 7 /128. RY*( 4) C 14 4.50 1.15 0.261 160. BD*( 1)Mo 1 - P 7 /131. RY*( 3) O 15 1.30 1.71 0.174 160. BD*( 1)Mo 1 - P 7 /132. RY*( 4) O 15 1.97 0.44 0.108 160. BD*( 1)Mo 1 - P 7 /133. RY*( 1) C 16 5.80 0.24 0.128 160. BD*( 1)Mo 1 - P 7 /136. RY*( 4) C 16 3.18 1.18 0.223 160. BD*( 1)Mo 1 - P 7 /139. RY*( 3) O 17 1.61 1.83 0.200 160. BD*( 1)Mo 1 - P 7 /140. RY*( 4) O 17 1.67 0.41 0.096 160. BD*( 1)Mo 1 - P 7 /159. BD*( 1)Mo 1 - P 3 166.64 0.01 0.116 160. BD*( 1)Mo 1 - P 7 /162. BD*( 1)Mo 1 - C 13 87.66 0.03 0.137 160. BD*( 1)Mo 1 - P 7 /164. BD*( 1)Mo 1 - C 16 1.83 0.03 0.019 160. BD*( 1)Mo 1 - P 7 /198. BD*( 1) C 16 - O 17 1.68 0.22 0.066 161. BD*( 1)Mo 1 - C 11 / 68. RY*( 1)Mo 1 7.59 9.88 0.947 161. BD*( 1)Mo 1 - C 11 / 69. RY*( 2)Mo 1 4.50 0.45 0.157 161. BD*( 1)Mo 1 - C 11 / 70. RY*( 3)Mo 1 9.83 0.22 0.162 161. BD*( 1)Mo 1 - C 11 / 74. RY*( 7)Mo 1 0.92 0.26 0.054 161. BD*( 1)Mo 1 - C 11 / 80. RY*( 4) O 2 0.76 0.43 0.063 161. BD*( 1)Mo 1 - C 11 / 91. RY*( 3) C 5 1.32 0.10 0.039 161. BD*( 1)Mo 1 - C 11 / 95. RY*( 3) C 6 0.83 0.15 0.039 161. BD*( 1)Mo 1 - C 11 /111. RY*( 3) C 10 2.10 0.06 0.040 161. BD*( 1)Mo 1 - C 11 /113. RY*( 1) C 11 1.72 0.21 0.061 161. BD*( 1)Mo 1 - C 11 /114. RY*( 2) C 11 1.02 0.09 0.034 161. BD*( 1)Mo 1 - C 11 /119. RY*( 3) O 12 1.15 1.79 0.158 161. BD*( 1)Mo 1 - C 11 /120. RY*( 4) O 12 1.00 0.40 0.069 161. BD*( 1)Mo 1 - C 11 /121. RY*( 1) C 13 1.67 0.23 0.063 161. BD*( 1)Mo 1 - C 11 /122. RY*( 2) C 13 0.62 0.13 0.031 161. BD*( 1)Mo 1 - C 11 /123. RY*( 3) C 13 1.33 0.06 0.032 161. BD*( 1)Mo 1 - C 11 /124. RY*( 4) C 13 3.39 1.18 0.219 161. BD*( 1)Mo 1 - C 11 /125. RY*( 1) C 14 4.10 0.21 0.095 161. BD*( 1)Mo 1 - C 11 /126. RY*( 2) C 14 0.58 0.11 0.027 161. BD*( 1)Mo 1 - C 11 /128. RY*( 4) C 14 3.47 1.14 0.217 161. BD*( 1)Mo 1 - C 11 /131. RY*( 3) O 15 1.09 1.70 0.150 161. BD*( 1)Mo 1 - C 11 /132. RY*( 4) O 15 2.05 0.43 0.104 161. BD*( 1)Mo 1 - C 11 /133. RY*( 1) C 16 1.94 0.24 0.069 161. BD*( 1)Mo 1 - C 11 /134. RY*( 2) C 16 1.44 0.07 0.034 161. BD*( 1)Mo 1 - C 11 /136. RY*( 4) C 16 3.29 1.17 0.214 161. BD*( 1)Mo 1 - C 11 /139. RY*( 3) O 17 1.28 1.82 0.168 161. BD*( 1)Mo 1 - C 11 /140. RY*( 4) O 17 1.01 0.40 0.070 161. BD*( 1)Mo 1 - C 11 /162. BD*( 1)Mo 1 - C 13 58.24 0.02 0.091 161. BD*( 1)Mo 1 - C 11 /164. BD*( 1)Mo 1 - C 16 60.03 0.02 0.092 161. BD*( 1)Mo 1 - C 11 /171. BD*( 1) C 4 - H 18 0.51 0.10 0.024 161. BD*( 1)Mo 1 - C 11 /187. BD*( 1) C 9 - H 31 0.51 0.09 0.024 161. BD*( 1)Mo 1 - C 11 /195. BD*( 1) C 14 - O 15 1.23 0.21 0.055 162. BD*( 1)Mo 1 - C 13 / 68. RY*( 1)Mo 1 5.98 9.86 0.927 162. BD*( 1)Mo 1 - C 13 / 69. RY*( 2)Mo 1 4.07 0.43 0.161 162. BD*( 1)Mo 1 - C 13 / 70. RY*( 3)Mo 1 6.91 0.20 0.143 162. BD*( 1)Mo 1 - C 13 / 79. RY*( 3) O 2 0.76 1.68 0.138 162. BD*( 1)Mo 1 - C 13 / 80. RY*( 4) O 2 1.34 0.41 0.090 162. BD*( 1)Mo 1 - C 13 / 87. RY*( 3) C 4 1.24 0.09 0.040 162. BD*( 1)Mo 1 - C 13 / 91. RY*( 3) C 5 1.60 0.08 0.042 162. BD*( 1)Mo 1 - C 13 / 95. RY*( 3) C 6 0.98 0.13 0.043 162. BD*( 1)Mo 1 - C 13 /107. RY*( 3) C 9 2.73 0.04 0.041 162. BD*( 1)Mo 1 - C 13 /111. RY*( 3) C 10 2.67 0.04 0.040 162. BD*( 1)Mo 1 - C 13 /113. RY*( 1) C 11 1.33 0.19 0.056 162. BD*( 1)Mo 1 - C 13 /115. RY*( 3) C 11 1.75 0.09 0.047 162. BD*( 1)Mo 1 - C 13 /116. RY*( 4) C 11 3.24 1.12 0.230 162. BD*( 1)Mo 1 - C 13 /121. RY*( 1) C 13 1.16 0.21 0.055 162. BD*( 1)Mo 1 - C 13 /122. RY*( 2) C 13 0.57 0.11 0.030 162. BD*( 1)Mo 1 - C 13 /125. RY*( 1) C 14 1.34 0.19 0.056 162. BD*( 1)Mo 1 - C 13 /127. RY*( 3) C 14 1.90 0.07 0.045 162. BD*( 1)Mo 1 - C 13 /128. RY*( 4) C 14 3.27 1.12 0.230 162. BD*( 1)Mo 1 - C 13 /131. RY*( 3) O 15 0.76 1.68 0.138 162. BD*( 1)Mo 1 - C 13 /132. RY*( 4) O 15 1.35 0.41 0.091 162. BD*( 1)Mo 1 - C 13 /133. RY*( 1) C 16 1.59 0.21 0.065 162. BD*( 1)Mo 1 - C 13 /135. RY*( 3) C 16 1.56 0.09 0.046 162. BD*( 1)Mo 1 - C 13 /136. RY*( 4) C 16 2.84 1.15 0.218 162. BD*( 1)Mo 1 - C 13 /139. RY*( 3) O 17 0.99 1.80 0.163 162. BD*( 1)Mo 1 - C 13 /140. RY*( 4) O 17 0.85 0.38 0.069 162. BD*( 1)Mo 1 - C 13 /184. BD*( 1) C 8 - H 28 0.61 0.08 0.026 163. BD*( 1)Mo 1 - C 14 / 68. RY*( 1)Mo 1 7.58 9.88 0.945 163. BD*( 1)Mo 1 - C 14 / 69. RY*( 2)Mo 1 4.49 0.45 0.156 163. BD*( 1)Mo 1 - C 14 / 70. RY*( 3)Mo 1 9.75 0.22 0.161 163. BD*( 1)Mo 1 - C 14 / 74. RY*( 7)Mo 1 0.83 0.26 0.051 163. BD*( 1)Mo 1 - C 14 / 79. RY*( 3) O 2 1.09 1.70 0.150 163. BD*( 1)Mo 1 - C 14 / 80. RY*( 4) O 2 2.03 0.43 0.103 163. BD*( 1)Mo 1 - C 14 / 87. RY*( 3) C 4 1.02 0.11 0.037 163. BD*( 1)Mo 1 - C 14 / 95. RY*( 3) C 6 0.78 0.15 0.037 163. BD*( 1)Mo 1 - C 14 /107. RY*( 3) C 9 2.17 0.06 0.041 163. BD*( 1)Mo 1 - C 14 /113. RY*( 1) C 11 4.06 0.21 0.094 163. BD*( 1)Mo 1 - C 14 /115. RY*( 3) C 11 0.59 0.11 0.028 163. BD*( 1)Mo 1 - C 14 /116. RY*( 4) C 11 3.47 1.14 0.217 163. BD*( 1)Mo 1 - C 14 /119. RY*( 3) O 12 1.14 1.79 0.158 163. BD*( 1)Mo 1 - C 14 /120. RY*( 4) O 12 0.99 0.40 0.069 163. BD*( 1)Mo 1 - C 14 /121. RY*( 1) C 13 1.66 0.23 0.063 163. BD*( 1)Mo 1 - C 14 /122. RY*( 2) C 13 0.62 0.13 0.031 163. BD*( 1)Mo 1 - C 14 /123. RY*( 3) C 13 1.37 0.06 0.032 163. BD*( 1)Mo 1 - C 14 /124. RY*( 4) C 13 3.37 1.18 0.218 163. BD*( 1)Mo 1 - C 14 /125. RY*( 1) C 14 1.70 0.21 0.061 163. BD*( 1)Mo 1 - C 14 /126. RY*( 2) C 14 0.79 0.11 0.032 163. BD*( 1)Mo 1 - C 14 /132. RY*( 4) O 15 0.76 0.43 0.063 163. BD*( 1)Mo 1 - C 14 /133. RY*( 1) C 16 1.95 0.24 0.070 163. BD*( 1)Mo 1 - C 14 /134. RY*( 2) C 16 1.03 0.07 0.028 163. BD*( 1)Mo 1 - C 14 /136. RY*( 4) C 16 3.30 1.17 0.214 163. BD*( 1)Mo 1 - C 14 /139. RY*( 3) O 17 1.28 1.82 0.168 163. BD*( 1)Mo 1 - C 14 /140. RY*( 4) O 17 1.00 0.40 0.070 163. BD*( 1)Mo 1 - C 14 /162. BD*( 1)Mo 1 - C 13 57.09 0.02 0.091 163. BD*( 1)Mo 1 - C 14 /164. BD*( 1)Mo 1 - C 16 58.94 0.02 0.092 163. BD*( 1)Mo 1 - C 14 /165. BD*( 1) O 2 - C 11 1.24 0.21 0.055 164. BD*( 1)Mo 1 - C 16 / 68. RY*( 1)Mo 1 7.19 9.86 0.951 164. BD*( 1)Mo 1 - C 16 / 69. RY*( 2)Mo 1 4.72 0.43 0.161 164. BD*( 1)Mo 1 - C 16 / 70. RY*( 3)Mo 1 8.43 0.20 0.147 164. BD*( 1)Mo 1 - C 16 / 79. RY*( 3) O 2 0.93 1.68 0.143 164. BD*( 1)Mo 1 - C 16 / 80. RY*( 4) O 2 1.63 0.41 0.093 164. BD*( 1)Mo 1 - C 16 / 95. RY*( 3) C 6 0.87 0.13 0.038 164. BD*( 1)Mo 1 - C 16 /107. RY*( 3) C 9 3.68 0.04 0.044 164. BD*( 1)Mo 1 - C 16 /111. RY*( 3) C 10 3.64 0.04 0.043 164. BD*( 1)Mo 1 - C 16 /113. RY*( 1) C 11 1.82 0.18 0.061 164. BD*( 1)Mo 1 - C 16 /116. RY*( 4) C 11 4.06 1.12 0.240 164. BD*( 1)Mo 1 - C 16 /119. RY*( 3) O 12 1.10 1.77 0.159 164. BD*( 1)Mo 1 - C 16 /120. RY*( 4) O 12 1.04 0.37 0.071 164. BD*( 1)Mo 1 - C 16 /121. RY*( 1) C 13 1.65 0.21 0.062 164. BD*( 1)Mo 1 - C 16 /122. RY*( 2) C 13 3.84 0.11 0.073 164. BD*( 1)Mo 1 - C 16 /124. RY*( 4) C 13 3.41 1.16 0.224 164. BD*( 1)Mo 1 - C 16 /125. RY*( 1) C 14 1.84 0.19 0.062 164. BD*( 1)Mo 1 - C 16 /128. RY*( 4) C 14 4.06 1.11 0.240 164. BD*( 1)Mo 1 - C 16 /131. RY*( 3) O 15 0.93 1.68 0.143 164. BD*( 1)Mo 1 - C 16 /132. RY*( 4) O 15 1.64 0.41 0.093 164. BD*( 1)Mo 1 - C 16 /133. RY*( 1) C 16 1.48 0.21 0.059 164. BD*( 1)Mo 1 - C 16 /135. RY*( 3) C 16 0.98 0.09 0.034 164. BD*( 1)Mo 1 - C 16 /139. RY*( 3) O 17 0.66 1.79 0.124 166. BD*( 2) O 2 - C 11 / 77. RY*( 1) O 2 1.35 0.84 0.098 166. BD*( 2) O 2 - C 11 /115. RY*( 3) C 11 1.03 0.47 0.063 166. BD*( 2) O 2 - C 11 /159. BD*( 1)Mo 1 - P 3 0.84 0.36 0.041 166. BD*( 2) O 2 - C 11 /194. BD*( 3) O 12 - C 13 1.78 0.01 0.010 167. BD*( 3) O 2 - C 11 / 78. RY*( 2) O 2 1.32 0.84 0.098 167. BD*( 3) O 2 - C 11 /114. RY*( 2) C 11 0.99 0.45 0.062 167. BD*( 3) O 2 - C 11 /160. BD*( 1)Mo 1 - P 7 0.99 0.35 0.043 167. BD*( 3) O 2 - C 11 /194. BD*( 3) O 12 - C 13 0.74 0.01 0.006 167. BD*( 3) O 2 - C 11 /200. BD*( 3) C 16 - O 17 1.83 0.01 0.009 193. BD*( 2) O 12 - C 13 /117. RY*( 1) O 12 1.76 0.86 0.103 193. BD*( 2) O 12 - C 13 /122. RY*( 2) C 13 1.43 0.47 0.067 193. BD*( 2) O 12 - C 13 /160. BD*( 1)Mo 1 - P 7 1.04 0.33 0.039 193. BD*( 2) O 12 - C 13 /192. BD*( 1) O 12 - C 13 1.75 0.55 0.079 194. BD*( 3) O 12 - C 13 /118. RY*( 2) O 12 1.41 0.85 0.098 194. BD*( 3) O 12 - C 13 /123. RY*( 3) C 13 1.11 0.41 0.060 196. BD*( 2) C 14 - O 15 /127. RY*( 3) C 14 1.26 0.45 0.069 196. BD*( 2) C 14 - O 15 /129. RY*( 1) O 15 1.33 0.84 0.097 196. BD*( 2) C 14 - O 15 /159. BD*( 1)Mo 1 - P 3 0.85 0.36 0.041 196. BD*( 2) C 14 - O 15 /194. BD*( 3) O 12 - C 13 1.79 0.01 0.010 197. BD*( 3) C 14 - O 15 /126. RY*( 2) C 14 1.11 0.46 0.066 197. BD*( 3) C 14 - O 15 /130. RY*( 2) O 15 1.31 0.84 0.097 197. BD*( 3) C 14 - O 15 /160. BD*( 1)Mo 1 - P 7 1.03 0.35 0.044 197. BD*( 3) C 14 - O 15 /194. BD*( 3) O 12 - C 13 0.63 0.01 0.006 197. BD*( 3) C 14 - O 15 /200. BD*( 3) C 16 - O 17 1.89 0.01 0.009 199. BD*( 2) C 16 - O 17 /135. RY*( 3) C 16 1.43 0.45 0.066 199. BD*( 2) C 16 - O 17 /137. RY*( 1) O 17 1.78 0.86 0.102 199. BD*( 2) C 16 - O 17 /159. BD*( 1)Mo 1 - P 3 0.87 0.34 0.037 199. BD*( 2) C 16 - O 17 /198. BD*( 1) C 16 - O 17 2.02 0.54 0.084 200. BD*( 3) C 16 - O 17 /134. RY*( 2) C 16 1.13 0.41 0.061 200. BD*( 3) C 16 - O 17 /138. RY*( 2) O 17 1.43 0.84 0.098 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C10H18O4P2Mo) 1. BD ( 1)Mo 1 - P 3 1.88297 -0.36040 162(g),164(g),159(g),161(g) 163(g),170(g),68(g),196(v) 175(v),171(v),166(v),177(v) 160(g),168(g),84(g),169(g) 199(v),121(v),180(v),116(v) 198(v),128(v),70(g),165(v) 195(v),133(v),167(v),197(v) 81(g),125(v),113(v) 2. BD ( 1)Mo 1 - P 7 1.88493 -0.36098 164(g),162(g),163(g),161(g) 160(g),68(g),187(v),190(v) 197(v),182(g),181(g),184(v) 167(v),159(g),100(g),180(g) 133(v),193(v),166(v),192(v) 196(v),128(v),116(v),70(g) 165(v),195(v),121(v),169(v) 69(g) 3. BD ( 1)Mo 1 - C 11 1.92630 -0.56112 163(g),164(g),162(g),159(g) 160(g),68(g),79(v),125(v) 194(v),116(g),200(v),161(g) 165(g),192(v),63(g),198(v) 182(v),121(v),133(v),169(v) 4. BD ( 1)Mo 1 - C 13 1.91026 -0.55623 159(g),161(g),163(g),160(g) 164(g),68(g),199(v),62(g) 119(v),196(v),162(g),166(v) 124(g),165(v),195(v),192(g) 69(g),133(v),70(g),198(v) 128(v),116(v),125(v),113(v) 5. BD ( 1)Mo 1 - C 14 1.92632 -0.56112 161(g),164(g),162(g),159(g) 160(g),68(g),131(v),113(v) 194(v),128(g),200(v),163(g) 195(g),192(v),63(g),198(v) 181(v),121(v),168(v),133(v) 6. BD ( 1)Mo 1 - C 16 1.91253 -0.55631 161(g),163(g),160(g),159(g) 162(g),68(g),164(g),139(v) 62(g),193(v),197(v),167(v) 170(v),136(g),198(g),165(v) 195(v),69(g),128(v),116(v) 192(v),70(g),121(v),113(v) 125(v),122(v) 7. BD ( 1) O 2 - C 11 1.99792 -1.17976 113(g),63(v),68(v),161(g) 128(r) 8. BD ( 2) O 2 - C 11 1.99467 -0.42827 61(v) 9. BD ( 3) O 2 - C 11 1.99442 -0.42890 63(v) 10. BD ( 1) P 3 - C 4 1.98132 -0.52317 179(v),176(v),170(g),62(v) 61(v),169(g) 11. BD ( 1) P 3 - C 5 1.98129 -0.52278 178(v),173(v),62(v),170(g) 168(g),61(v) 12. BD ( 1) P 3 - C 6 1.98134 -0.52755 174(v),172(v),168(g),169(g) 68(v) 13. BD ( 1) C 4 - H 18 1.99373 -0.53191 159(v) 14. BD ( 1) C 4 - H 19 1.98982 -0.52668 170(v) 15. BD ( 1) C 4 - H 20 1.98998 -0.52860 169(v) 16. BD ( 1) C 5 - H 21 1.98979 -0.52631 170(v) 17. BD ( 1) C 5 - H 22 1.99376 -0.53159 159(v) 18. BD ( 1) C 5 - H 23 1.98999 -0.52815 168(v) 19. BD ( 1) C 6 - H 24 1.99332 -0.53907 159(v) 20. BD ( 1) C 6 - H 25 1.99106 -0.53982 169(v) 21. BD ( 1) C 6 - H 26 1.99098 -0.53947 168(v) 22. BD ( 1) P 7 - C 8 1.98111 -0.52270 62(v),188(v),191(v),181(g) 182(g) 23. BD ( 1) P 7 - C 9 1.98155 -0.52551 189(v),183(v),182(g),180(g) 24. BD ( 1) P 7 - C 10 1.98154 -0.52550 186(v),185(v),181(g),180(g) 25. BD ( 1) C 8 - H 27 1.98960 -0.52589 181(v) 26. BD ( 1) C 8 - H 28 1.99346 -0.53097 160(v) 27. BD ( 1) C 8 - H 29 1.98962 -0.52590 182(v) 28. BD ( 1) C 9 - H 30 1.99002 -0.53214 182(v) 29. BD ( 1) C 9 - H 31 1.99361 -0.53582 160(v) 30. BD ( 1) C 9 - H 32 1.99083 -0.53594 180(v) 31. BD ( 1) C 10 - H 33 1.99004 -0.53203 181(v) 32. BD ( 1) C 10 - H 34 1.99358 -0.53570 160(v) 33. BD ( 1) C 10 - H 35 1.99082 -0.53577 180(v) 34. BD ( 1) O 12 - C 13 1.99770 -1.14280 121(g),62(v),162(g) 35. BD ( 2) O 12 - C 13 1.99618 -0.42296 62(v) 36. BD ( 3) O 12 - C 13 1.99599 -0.40807 63(v),61(v) 37. BD ( 1) C 14 - O 15 1.99793 -1.17979 125(g),63(v),68(v),163(g) 116(r) 38. BD ( 2) C 14 - O 15 1.99466 -0.42828 61(v) 39. BD ( 3) C 14 - O 15 1.99442 -0.42877 63(v) 40. BD ( 1) C 16 - O 17 1.99776 -1.13987 133(g),62(v),164(g) 41. BD ( 2) C 16 - O 17 1.99617 -0.42533 62(v),199(g) 42. BD ( 3) C 16 - O 17 1.99568 -0.40810 63(v),61(v) 43. CR ( 1)Mo 1 1.97797 -2.30156 198(v),192(v),165(v),195(v) 68(g),133(v),121(v),113(v) 125(v),164(g),162(g),161(g) 163(g),116(v),128(v),170(v) 124(v),136(v),182(v),181(v) 81(v) 44. CR ( 2)Mo 1 1.98970 -1.42372 198(v),192(v),164(g),162(g) 166(v),196(v),170(v) 45. CR ( 3)Mo 1 1.99018 -1.42448 162(g),164(g),199(v),193(v) 167(v),197(v),192(v),198(v) 68(g) 46. CR ( 4)Mo 1 1.99033 -1.42188 165(v),195(v),200(v),194(v) 161(g),163(g),113(v),125(v) 63(g) 47. CR ( 1) O 2 1.99983 -18.96651 113(v),161(v) 48. CR ( 1) C 4 1.99937 -10.07690 142(v),143(v),141(v) 49. CR ( 1) C 5 1.99937 -10.07647 144(v),146(v),145(v) 50. CR ( 1) C 6 1.99936 -10.08560 147(v),148(v),149(v),83(v) 51. CR ( 1) C 8 1.99937 -10.07591 150(v),152(v),151(v),99(v) 52. CR ( 1) C 9 1.99937 -10.08152 153(v),155(v),154(v) 53. CR ( 1) C 10 1.99937 -10.08135 156(v),158(v),157(v) 54. CR ( 1) C 11 1.99908 -10.15891 63(v),165(g),161(g),80(v) 74(v) 55. CR ( 1) O 12 1.99983 -18.94527 121(v),162(v) 56. CR ( 1) C 13 1.99887 -10.14482 62(v),162(g),192(g),120(v) 76(v) 57. CR ( 1) C 14 1.99908 -10.15893 63(v),195(g),163(g),132(v) 74(v) 58. CR ( 1) O 15 1.99983 -18.96655 125(v),163(v) 59. CR ( 1) C 16 1.99887 -10.14485 62(v),198(g),164(g),140(v) 76(v) 60. CR ( 1) O 17 1.99983 -18.94574 133(v),164(v) 61. LP ( 1)Mo 1 1.47575 -0.15232 166(v),196(v),194(v),200(v) 127(v),115(v),197(v),123(v) 167(v),134(v),73(g),182(v) 168(v),181(v),169(v) 62. LP ( 2)Mo 1 1.36805 -0.09248 193(v),199(v),164(g),162(g) 160(g),159(g),167(v),197(v) 99(v),83(v),100(v),97(v) 180(v),70(g),84(v),81(v) 69(g),122(v),198(v),192(v) 169(v),135(v),168(v),136(v) 126(v) 63. LP ( 3)Mo 1 1.32731 -0.09958 200(v),194(v),167(v),197(v) 163(g),161(g),196(v),166(v) 75(g),98(v),114(v),126(v) 128(v),116(v),82(v) 64. LP ( 1) O 2 1.97274 -0.71436 113(v),161(v) 65. LP ( 1) O 12 1.97063 -0.69393 121(v),162(v) 66. LP ( 1) O 15 1.97274 -0.71441 125(v),163(v) 67. LP ( 1) O 17 1.97039 -0.69452 133(v),164(v),68(r) 68. RY*( 1)Mo 1 0.00299 10.23754 69. RY*( 2)Mo 1 0.00140 0.80869 70. RY*( 3)Mo 1 0.00126 0.57898 71. RY*( 4)Mo 1 0.00115 0.20011 72. RY*( 5)Mo 1 0.00109 0.27358 73. RY*( 6)Mo 1 0.00102 0.57541 74. RY*( 7)Mo 1 0.00085 0.61953 75. RY*( 8)Mo 1 0.00078 0.55906 76. RY*( 9)Mo 1 0.00050 0.63778 77. RY*( 1) O 2 0.00093 0.84106 78. RY*( 2) O 2 0.00089 0.84179 79. RY*( 3) O 2 0.00032 2.05881 80. RY*( 4) O 2 0.00015 0.78589 81. RY*( 1) P 3 0.00240 2.00907 82. RY*( 2) P 3 0.00199 0.64877 83. RY*( 3) P 3 0.00167 0.93405 84. RY*( 4) P 3 0.00038 14.45079 85. RY*( 1) C 4 0.00305 0.59177 86. RY*( 2) C 4 0.00178 0.33571 87. RY*( 3) C 4 0.00098 0.46685 88. RY*( 4) C 4 0.00008 0.69588 89. RY*( 1) C 5 0.00304 0.59968 90. RY*( 2) C 5 0.00179 0.33680 91. RY*( 3) C 5 0.00099 0.45533 92. RY*( 4) C 5 0.00008 0.69807 93. RY*( 1) C 6 0.00297 0.59222 94. RY*( 2) C 6 0.00168 0.33143 95. RY*( 3) C 6 0.00063 0.50668 96. RY*( 4) C 6 0.00010 0.66972 97. RY*( 1) P 7 0.00238 1.91002 98. RY*( 2) P 7 0.00197 0.67192 99. RY*( 3) P 7 0.00190 0.88232 100. RY*( 4) P 7 0.00037 14.58268 101. RY*( 1) C 8 0.00327 0.56290 102. RY*( 2) C 8 0.00186 0.33313 103. RY*( 3) C 8 0.00094 0.59508 104. RY*( 4) C 8 0.00007 0.64152 105. RY*( 1) C 9 0.00293 0.59100 106. RY*( 2) C 9 0.00170 0.33335 107. RY*( 3) C 9 0.00070 0.42173 108. RY*( 4) C 9 0.00007 0.71317 109. RY*( 1) C 10 0.00293 0.59146 110. RY*( 2) C 10 0.00171 0.33338 111. RY*( 3) C 10 0.00071 0.42013 112. RY*( 4) C 10 0.00007 0.71494 113. RY*( 1) C 11 0.02037 0.56531 114. RY*( 2) C 11 0.00380 0.45229 115. RY*( 3) C 11 0.00367 0.46773 116. RY*( 4) C 11 0.00316 1.49905 117. RY*( 1) O 12 0.00116 0.88573 118. RY*( 2) O 12 0.00091 0.85787 119. RY*( 3) O 12 0.00034 2.14674 120. RY*( 4) O 12 0.00016 0.75353 121. RY*( 1) C 13 0.02022 0.58580 122. RY*( 2) C 13 0.00510 0.48975 123. RY*( 3) C 13 0.00467 0.42263 124. RY*( 4) C 13 0.00314 1.54019 125. RY*( 1) C 14 0.02036 0.56563 126. RY*( 2) C 14 0.00376 0.46491 127. RY*( 3) C 14 0.00360 0.45398 128. RY*( 4) C 14 0.00315 1.49524 129. RY*( 1) O 15 0.00094 0.84117 130. RY*( 2) O 15 0.00089 0.84108 131. RY*( 3) O 15 0.00032 2.05723 132. RY*( 4) O 15 0.00015 0.78760 133. RY*( 1) C 16 0.02033 0.59359 134. RY*( 2) C 16 0.00460 0.42490 135. RY*( 3) C 16 0.00407 0.47177 136. RY*( 4) C 16 0.00322 1.52662 137. RY*( 1) O 17 0.00129 0.87987 138. RY*( 2) O 17 0.00091 0.85605 139. RY*( 3) O 17 0.00033 2.17486 140. RY*( 4) O 17 0.00016 0.75720 141. RY*( 1) H 18 0.00143 0.84794 142. RY*( 1) H 19 0.00064 0.88042 143. RY*( 1) H 20 0.00073 0.88273 144. RY*( 1) H 21 0.00066 0.88736 145. RY*( 1) H 22 0.00143 0.84589 146. RY*( 1) H 23 0.00073 0.88556 147. RY*( 1) H 24 0.00157 0.84820 148. RY*( 1) H 25 0.00083 0.90649 149. RY*( 1) H 26 0.00083 0.89891 150. RY*( 1) H 27 0.00064 0.86667 151. RY*( 1) H 28 0.00140 0.86579 152. RY*( 1) H 29 0.00064 0.86637 153. RY*( 1) H 30 0.00075 0.87942 154. RY*( 1) H 31 0.00149 0.84068 155. RY*( 1) H 32 0.00078 0.92312 156. RY*( 1) H 33 0.00074 0.87902 157. RY*( 1) H 34 0.00149 0.84121 158. RY*( 1) H 35 0.00081 0.92490 159. BD*( 1)Mo 1 - P 3 0.10386 0.36055 161(g),163(g),160(g),164(g) 68(g),81(g),84(g),121(v) 116(v),128(v),70(g),136(v) 69(g),113(v),125(v),133(v) 124(v),83(g),132(r),80(r) 111(r),107(r),120(r),192(v) 119(r),139(r),126(v),79(r) 76(g),131(r),140(r),180(v) 114(v),135(v),122(v),62(g) 103(r) 160. BD*( 1)Mo 1 - P 7 0.11733 0.34934 163(g),161(g),159(g),162(g) 68(g),72(g),97(g),100(g) 133(v),128(v),116(v),70(g) 124(v),69(g),121(v),136(v) 125(v),113(v),115(v),99(g) 132(r),80(r),140(r),91(r) 139(r),119(r),198(v),126(v) 62(g),127(v),131(r),79(r) 87(r),120(r),76(g),164(g) 107(v),111(v),169(v),168(v) 161. BD*( 1)Mo 1 - C 11 0.13043 0.35816 163(g),159(g),160(g),162(g) 164(g),70(g),68(g),69(g) 125(v),128(v),124(v),136(v) 72(g),63(g),111(r),132(r) 133(v),113(g),121(v),134(v) 91(r),123(v),139(r),119(r) 195(v),131(r),140(r),120(r) 114(g),74(g),95(r),80(v) 122(v),169(v),182(v),126(v) 162. BD*( 1)Mo 1 - C 13 0.10643 0.37951 164(g),160(g),161(g),163(g) 70(g),68(g),69(g),72(g) 128(v),116(v),136(v),107(r) 111(r),127(v),115(v),91(r) 135(v),132(r),133(v),80(r) 62(g),87(r),125(v),113(v) 139(r),121(g),95(r),140(r) 131(r),79(r),184(r),122(g) 163. BD*( 1)Mo 1 - C 14 0.13056 0.35785 161(g),159(g),160(g),162(g) 164(g),70(g),68(g),69(g) 113(v),116(v),124(v),136(v) 72(g),63(g),107(r),80(r) 133(v),125(g),121(v),123(v) 139(r),165(v),119(r),79(r) 87(r),140(r),120(r),134(v) 74(g),95(r),126(g),132(v) 168(v),122(v),115(v),181(v) 164. BD*( 1)Mo 1 - C 16 0.12202 0.38047 162(g),159(g),161(g),163(g) 70(g),68(g),69(g),128(v) 116(v),122(v),107(r),111(r) 124(v),62(g),132(r),80(r) 125(v),113(v),121(v),133(g) 119(r),120(r),135(g),160(g) 131(r),79(r),95(r),139(v) 72(g) 165. BD*( 1) O 2 - C 11 0.01057 0.57278 166. BD*( 2) O 2 - C 11 0.18724 -0.00052 196(r),61(v),77(g),115(g) 194(r),159(v) 167. BD*( 3) O 2 - C 11 0.18346 0.00023 197(r),63(v),78(g),114(g) 200(r),62(v),160(v) 168. BD*( 1) P 3 - C 4 0.02995 0.20080 169. BD*( 1) P 3 - C 5 0.02979 0.20084 170. BD*( 1) P 3 - C 6 0.03947 0.19506 171. BD*( 1) C 4 - H 18 0.00832 0.45657 172. BD*( 1) C 4 - H 19 0.00432 0.46672 173. BD*( 1) C 4 - H 20 0.00453 0.46149 174. BD*( 1) C 5 - H 21 0.00438 0.46748 175. BD*( 1) C 5 - H 22 0.00827 0.45672 176. BD*( 1) C 5 - H 23 0.00453 0.46219 177. BD*( 1) C 6 - H 24 0.00904 0.45081 178. BD*( 1) C 6 - H 25 0.00474 0.44884 179. BD*( 1) C 6 - H 26 0.00466 0.44837 180. BD*( 1) P 7 - C 8 0.02987 0.20209 181. BD*( 1) P 7 - C 9 0.03314 0.19762 182. BD*( 1) P 7 - C 10 0.03320 0.19763 183. BD*( 1) C 8 - H 27 0.00436 0.46600 184. BD*( 1) C 8 - H 28 0.00841 0.45870 185. BD*( 1) C 8 - H 29 0.00436 0.46601 186. BD*( 1) C 9 - H 30 0.00451 0.46006 187. BD*( 1) C 9 - H 31 0.00856 0.45224 188. BD*( 1) C 9 - H 32 0.00472 0.45287 189. BD*( 1) C 10 - H 33 0.00450 0.46013 190. BD*( 1) C 10 - H 34 0.00854 0.45224 191. BD*( 1) C 10 - H 35 0.00469 0.45320 192. BD*( 1) O 12 - C 13 0.01405 0.56954 193. BD*( 2) O 12 - C 13 0.22772 0.02399 199(r),62(v),117(g),192(g) 122(g),160(v) 194. BD*( 3) O 12 - C 13 0.19651 0.01232 63(v),61(v),200(r),118(g) 123(g),196(r),166(r) 195. BD*( 1) C 14 - O 15 0.01054 0.57290 196. BD*( 2) C 14 - O 15 0.18730 -0.00066 166(r),61(v),129(g),127(g) 194(r),159(v) 197. BD*( 3) C 14 - O 15 0.18358 0.00015 167(r),63(v),130(g),126(g) 200(r),160(v),62(v) 198. BD*( 1) C 16 - O 17 0.01515 0.56624 199. BD*( 2) C 16 - O 17 0.23402 0.02280 193(r),62(v),198(g),137(g) 135(g),159(v) 200. BD*( 3) C 16 - O 17 0.19931 0.01160 63(v),61(v),194(r),138(g) 134(g),197(r),167(r) ------------------------------- Total Lewis 179.12621 ( 98.4210%) Valence non-Lewis 2.66093 ( 1.4620%) Rydberg non-Lewis 0.21286 ( 0.1170%) ------------------------------- Total unit 1 182.00000 (100.0000%) Charge unit 1 0.00000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 49294 LenC2= 7504 LenP2D= 44847. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Defaulting to unpruned grid for atomic number 42. Full mass-weighted force constant matrix: Low frequencies --- -10.5518 -8.7481 -0.0009 -0.0005 0.0005 5.6459 Low frequencies --- 8.0131 32.6169 52.2524 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 33.6729215 42.4354720 121.3292230 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 -- -8.1661 32.4679 52.2506 Red. masses -- 2.9730 3.0723 6.3505 Frc consts -- 0.0001 0.0019 0.0102 IR Inten -- 0.1977 0.1320 0.0607 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 2 8 0.00 0.04 0.01 -0.05 -0.03 -0.01 -0.13 0.08 -0.01 3 15 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.08 4 6 0.11 -0.16 -0.09 0.00 -0.01 0.02 0.07 0.01 -0.13 5 6 -0.11 0.15 -0.11 0.00 0.02 0.02 -0.07 -0.01 -0.14 6 6 0.00 0.01 0.24 0.00 0.00 0.04 -0.01 -0.01 -0.09 7 15 0.00 0.00 -0.03 0.00 0.00 0.01 -0.01 -0.01 0.06 8 6 0.00 0.00 -0.06 0.00 0.00 0.25 -0.01 -0.03 0.07 9 6 -0.02 0.01 -0.05 0.13 0.15 -0.10 0.03 -0.12 0.16 10 6 0.03 -0.02 -0.05 -0.12 -0.15 -0.10 -0.08 0.10 0.16 11 6 0.00 0.03 0.01 -0.03 -0.02 -0.01 -0.08 0.04 -0.01 12 8 0.00 0.00 0.04 0.00 0.00 -0.09 -0.02 0.02 -0.19 13 6 0.00 0.00 0.02 0.00 0.00 -0.05 -0.01 0.01 -0.10 14 6 0.00 -0.03 0.01 0.03 0.02 -0.01 0.13 -0.01 -0.01 15 8 0.00 -0.05 0.01 0.05 0.03 -0.01 0.25 0.00 -0.01 16 6 0.00 0.00 0.03 0.00 0.00 0.00 -0.02 -0.02 0.13 17 8 0.00 0.00 0.04 0.00 0.00 0.01 -0.04 -0.04 0.26 18 1 0.11 -0.16 -0.08 -0.01 0.00 0.03 0.07 0.01 -0.18 19 1 0.11 -0.17 -0.23 0.01 -0.01 0.00 0.08 0.01 -0.14 20 1 0.18 -0.25 -0.03 0.00 -0.03 0.02 0.12 0.02 -0.11 21 1 -0.13 0.14 -0.26 -0.01 0.01 0.00 -0.07 -0.01 -0.15 22 1 -0.10 0.13 -0.10 0.00 0.01 0.03 -0.06 -0.01 -0.18 23 1 -0.19 0.27 -0.06 0.00 0.04 0.02 -0.12 -0.02 -0.11 24 1 0.00 0.01 0.19 0.00 0.00 -0.02 -0.01 0.00 -0.12 25 1 0.10 -0.08 0.34 0.06 0.00 0.08 0.01 0.00 -0.08 26 1 -0.11 0.12 0.33 -0.07 0.01 0.08 -0.03 -0.02 -0.08 27 1 0.01 -0.01 -0.05 -0.08 -0.10 0.34 -0.03 0.03 0.03 28 1 0.00 0.00 -0.08 0.00 0.01 0.23 -0.01 -0.03 0.14 29 1 -0.02 0.01 -0.05 0.08 0.11 0.34 0.03 -0.09 0.03 30 1 -0.05 0.02 -0.04 0.21 0.24 -0.04 0.11 -0.19 0.12 31 1 -0.02 0.02 -0.07 0.11 0.13 -0.08 0.00 -0.15 0.26 32 1 -0.02 0.01 -0.04 0.12 0.16 -0.24 0.01 -0.09 0.15 33 1 0.04 -0.02 -0.04 -0.21 -0.24 -0.04 -0.15 0.16 0.12 34 1 0.02 -0.01 -0.07 -0.11 -0.13 -0.08 -0.05 0.11 0.26 35 1 0.03 -0.01 -0.04 -0.12 -0.16 -0.24 -0.06 0.08 0.15 4 5 6 A A A Frequencies -- 53.4023 55.3238 66.1403 Red. masses -- 8.6279 10.7068 5.6456 Frc consts -- 0.0145 0.0193 0.0146 IR Inten -- 1.2507 0.3125 0.4193 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 -0.07 2 8 0.12 0.34 0.00 0.41 -0.13 0.02 0.03 0.27 -0.08 3 15 0.06 -0.06 0.01 -0.05 0.05 0.01 0.00 0.00 0.04 4 6 0.06 -0.10 0.02 -0.06 0.14 0.02 -0.11 -0.07 0.12 5 6 0.06 -0.10 0.02 -0.03 0.13 0.02 0.11 0.06 0.13 6 6 0.09 -0.06 0.01 -0.17 0.04 0.01 0.01 0.00 0.11 7 15 -0.08 -0.07 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.02 8 6 -0.03 -0.17 -0.01 -0.01 -0.02 -0.02 0.00 -0.01 0.09 9 6 -0.15 -0.05 -0.04 -0.05 0.01 -0.03 0.08 -0.08 0.09 10 6 -0.12 -0.11 -0.04 -0.02 -0.03 -0.03 -0.10 0.07 0.09 11 6 0.06 0.15 0.00 0.18 -0.06 0.01 0.01 0.12 -0.08 12 8 0.03 -0.02 0.03 -0.23 0.21 0.04 0.00 0.00 0.06 13 6 0.01 0.00 0.02 -0.11 0.10 0.02 0.00 0.00 0.00 14 6 0.02 0.18 0.01 0.15 -0.04 0.00 0.00 -0.11 -0.08 15 8 0.06 0.39 0.02 0.34 -0.10 0.00 0.00 -0.25 -0.08 16 6 -0.06 -0.06 -0.02 -0.09 -0.11 -0.03 0.00 0.00 -0.05 17 8 -0.13 -0.13 -0.05 -0.19 -0.21 -0.06 -0.01 -0.01 -0.04 18 1 0.08 -0.12 0.02 -0.10 0.19 0.02 -0.11 -0.07 0.22 19 1 0.03 -0.11 0.01 0.01 0.16 0.03 -0.11 -0.08 0.09 20 1 0.06 -0.09 0.02 -0.08 0.10 0.02 -0.18 -0.13 0.09 21 1 0.03 -0.11 0.03 0.02 0.15 0.02 0.10 0.06 0.10 22 1 0.08 -0.12 0.02 -0.07 0.18 0.04 0.11 0.05 0.23 23 1 0.07 -0.09 0.02 -0.03 0.11 0.02 0.19 0.12 0.09 24 1 0.10 -0.07 0.02 -0.20 0.09 0.00 0.01 0.00 0.17 25 1 0.09 -0.05 0.01 -0.18 0.00 0.01 -0.01 -0.04 0.11 26 1 0.10 -0.06 0.01 -0.19 0.00 0.01 0.04 0.05 0.11 27 1 0.01 -0.20 0.00 0.00 -0.03 -0.01 -0.05 0.01 0.09 28 1 -0.08 -0.22 -0.03 -0.01 -0.02 -0.03 -0.01 -0.01 0.15 29 1 0.00 -0.17 0.00 -0.01 -0.01 -0.01 0.05 -0.03 0.08 30 1 -0.14 -0.03 -0.03 -0.08 0.02 -0.03 0.22 -0.12 0.06 31 1 -0.17 -0.08 -0.07 -0.04 0.01 -0.06 0.03 -0.13 0.21 32 1 -0.17 -0.02 -0.04 -0.05 0.01 -0.01 0.04 -0.02 0.02 33 1 -0.07 -0.13 -0.03 -0.01 -0.05 -0.02 -0.24 0.11 0.07 34 1 -0.16 -0.16 -0.07 -0.02 -0.04 -0.05 -0.05 0.12 0.21 35 1 -0.16 -0.06 -0.03 -0.02 -0.02 -0.05 -0.06 0.01 0.02 7 8 9 A A A Frequencies -- 76.2295 82.7162 83.6486 Red. masses -- 6.2401 8.2151 14.3269 Frc consts -- 0.0214 0.0331 0.0591 IR Inten -- 0.6980 0.7417 0.0335 Atom AN X Y Z X Y Z X Y Z 1 42 -0.03 0.06 0.00 0.08 0.05 0.00 -0.02 -0.01 0.00 2 8 0.11 -0.16 0.01 -0.20 -0.11 0.00 0.48 0.07 0.01 3 15 0.07 -0.03 0.00 0.11 0.04 0.00 -0.02 -0.01 0.03 4 6 0.06 -0.15 0.00 0.12 0.09 0.00 -0.06 -0.02 0.05 5 6 0.06 -0.16 0.01 0.12 0.09 0.01 0.01 -0.01 0.05 6 6 0.22 -0.01 -0.01 0.05 0.04 0.01 -0.01 -0.01 0.03 7 15 -0.11 -0.01 0.00 0.00 -0.04 0.00 0.00 0.01 -0.01 8 6 -0.08 -0.08 0.00 0.07 -0.21 0.00 -0.01 0.04 -0.02 9 6 -0.16 -0.01 -0.01 -0.12 -0.05 0.00 0.00 0.03 -0.03 10 6 -0.16 -0.02 0.00 -0.11 -0.06 -0.01 0.04 -0.01 -0.03 11 6 0.03 -0.03 0.01 -0.03 -0.01 0.00 0.17 0.02 0.00 12 8 -0.06 0.09 0.00 -0.10 0.22 -0.06 0.02 -0.04 -0.48 13 6 -0.04 0.07 0.00 0.00 0.13 -0.02 0.00 -0.03 -0.19 14 6 0.03 -0.02 0.00 -0.06 -0.02 0.00 -0.15 -0.01 0.00 15 8 0.11 -0.14 -0.01 -0.29 -0.12 0.00 -0.37 -0.02 0.00 16 6 0.03 0.13 0.00 -0.02 -0.06 0.02 0.00 0.01 0.17 17 8 0.12 0.22 0.00 -0.15 -0.21 0.05 0.03 0.04 0.42 18 1 0.13 -0.23 -0.01 0.10 0.11 -0.01 -0.05 -0.02 0.07 19 1 -0.04 -0.19 -0.01 0.15 0.10 0.01 -0.06 -0.02 0.05 20 1 0.09 -0.10 0.00 0.11 0.08 0.00 -0.07 -0.03 0.04 21 1 -0.03 -0.19 0.03 0.15 0.10 -0.01 0.00 -0.01 0.06 22 1 0.12 -0.22 0.00 0.10 0.11 0.02 0.01 -0.02 0.07 23 1 0.08 -0.13 0.00 0.12 0.09 0.01 0.02 -0.01 0.04 24 1 0.26 -0.07 0.01 0.03 0.07 0.00 -0.01 -0.01 0.05 25 1 0.22 0.04 -0.02 0.04 0.01 0.01 -0.02 -0.01 0.03 26 1 0.25 0.03 -0.02 0.04 0.02 0.01 0.01 0.01 0.03 27 1 -0.06 -0.09 0.00 0.14 -0.23 0.00 -0.02 0.04 -0.02 28 1 -0.11 -0.12 0.01 0.00 -0.29 0.00 0.00 0.06 -0.03 29 1 -0.05 -0.09 0.00 0.13 -0.22 0.00 -0.03 0.05 -0.02 30 1 -0.18 -0.01 -0.01 -0.09 -0.06 0.00 -0.04 0.04 -0.02 31 1 -0.15 -0.01 -0.03 -0.16 -0.12 -0.01 0.03 0.06 -0.06 32 1 -0.15 -0.01 0.01 -0.16 0.01 0.02 0.03 0.00 -0.01 33 1 -0.17 -0.02 0.00 -0.08 -0.07 0.00 0.08 -0.02 -0.03 34 1 -0.16 -0.03 0.02 -0.16 -0.13 0.00 0.04 -0.01 -0.07 35 1 -0.16 -0.01 -0.02 -0.16 0.00 -0.02 0.04 -0.01 -0.01 10 11 12 A A A Frequencies -- 91.5142 91.6405 135.8316 Red. masses -- 11.2256 12.5709 3.4398 Frc consts -- 0.0554 0.0622 0.0374 IR Inten -- 0.9469 0.9068 0.0130 Atom AN X Y Z X Y Z X Y Z 1 42 0.01 -0.03 0.09 -0.03 0.08 0.04 -0.02 0.01 0.00 2 8 -0.07 0.30 0.09 0.05 -0.05 0.05 -0.01 0.00 0.00 3 15 -0.01 -0.02 0.03 0.03 0.04 0.02 -0.02 0.11 -0.02 4 6 0.08 0.06 -0.03 0.06 0.02 -0.01 -0.06 0.00 0.01 5 6 -0.09 -0.06 -0.03 -0.02 -0.04 -0.01 -0.03 0.02 -0.01 6 6 -0.05 -0.03 -0.03 0.11 0.06 -0.02 0.20 0.16 -0.01 7 15 0.02 -0.03 0.06 -0.05 0.08 0.03 -0.02 -0.11 0.02 8 6 0.01 -0.02 -0.02 -0.04 0.05 -0.01 -0.09 0.04 0.01 9 6 -0.06 0.02 0.01 -0.12 0.12 -0.01 0.10 -0.11 0.02 10 6 0.12 -0.09 0.00 -0.03 0.06 0.01 0.14 -0.14 -0.01 11 6 -0.02 0.08 0.10 0.00 0.02 0.05 -0.01 0.00 0.00 12 8 -0.17 0.13 -0.39 0.44 -0.33 -0.18 -0.03 0.02 0.00 13 6 -0.06 0.03 -0.11 0.15 -0.08 -0.05 0.01 0.00 0.00 14 6 0.01 -0.07 0.10 0.01 -0.05 0.04 -0.01 0.00 0.00 15 8 0.02 -0.17 0.10 0.08 -0.26 0.04 0.00 0.01 0.00 16 6 0.06 0.02 -0.11 -0.14 -0.03 -0.05 0.00 0.01 0.00 17 8 0.14 0.10 -0.40 -0.32 -0.22 -0.18 -0.04 -0.03 0.00 18 1 0.06 0.08 -0.10 0.10 -0.03 -0.06 0.03 -0.11 0.01 19 1 0.10 0.07 -0.01 0.00 0.00 0.01 -0.19 -0.05 0.04 20 1 0.12 0.09 0.00 0.10 0.09 0.00 -0.05 0.09 -0.01 21 1 -0.05 -0.05 0.00 -0.08 -0.06 -0.01 -0.20 -0.05 -0.08 22 1 -0.11 -0.03 -0.12 0.03 -0.09 -0.04 0.08 -0.12 0.05 23 1 -0.15 -0.13 -0.01 -0.03 -0.02 0.00 0.01 0.17 -0.01 24 1 -0.06 -0.01 -0.06 0.13 0.02 -0.02 0.28 0.03 0.03 25 1 -0.04 -0.01 -0.03 0.12 0.10 -0.02 0.21 0.23 -0.03 26 1 -0.07 -0.07 -0.03 0.12 0.07 -0.02 0.27 0.24 -0.03 27 1 0.06 -0.04 -0.01 0.00 0.03 0.00 -0.14 0.05 0.01 28 1 0.02 -0.01 -0.09 -0.06 0.03 -0.04 -0.01 0.11 0.00 29 1 -0.05 0.01 -0.01 -0.04 0.06 0.00 -0.15 0.05 0.01 30 1 -0.16 0.05 0.02 -0.19 0.14 0.01 0.04 -0.12 0.01 31 1 -0.03 0.05 -0.09 -0.09 0.14 -0.08 0.17 -0.02 0.04 32 1 -0.04 -0.01 0.06 -0.10 0.09 0.03 0.17 -0.21 0.03 33 1 0.24 -0.13 0.02 0.00 0.05 0.01 0.15 -0.16 0.00 34 1 0.09 -0.12 -0.12 -0.04 0.05 -0.02 0.18 -0.06 -0.09 35 1 0.10 -0.05 0.07 -0.04 0.08 0.03 0.19 -0.21 0.02 13 14 15 A A A Frequencies -- 138.4653 144.9046 148.0714 Red. masses -- 1.8737 1.1653 3.0895 Frc consts -- 0.0212 0.0144 0.0399 IR Inten -- 0.1385 0.0012 0.0367 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 0.01 2 8 -0.02 0.01 -0.02 0.01 0.00 0.00 0.00 -0.01 0.01 3 15 0.00 -0.01 -0.05 0.00 0.00 0.03 -0.09 0.01 -0.01 4 6 -0.06 -0.06 -0.01 0.03 0.05 0.01 -0.15 -0.10 0.02 5 6 0.06 0.06 -0.01 -0.02 -0.04 0.01 -0.13 -0.09 -0.02 6 6 -0.02 -0.01 -0.02 0.00 0.00 0.00 0.01 0.02 -0.02 7 15 0.00 0.01 0.08 0.00 0.00 -0.03 0.10 0.02 0.00 8 6 0.01 -0.01 0.06 0.00 0.00 0.00 0.19 -0.18 -0.01 9 6 -0.10 0.09 0.01 0.05 -0.02 -0.01 0.02 0.01 0.00 10 6 0.08 -0.06 0.02 -0.04 0.02 -0.01 0.02 0.02 0.00 11 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 12 8 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.02 -0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 14 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 15 8 0.02 -0.01 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.01 16 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 17 8 0.00 0.00 0.03 0.00 0.00 -0.01 -0.02 0.00 -0.01 18 1 -0.06 -0.06 0.06 -0.07 0.17 0.05 -0.10 -0.14 0.09 19 1 -0.07 -0.07 -0.03 0.18 0.10 -0.07 -0.22 -0.12 0.00 20 1 -0.11 -0.10 -0.02 0.01 -0.10 0.03 -0.18 -0.10 0.00 21 1 0.08 0.06 -0.03 -0.19 -0.10 -0.10 -0.36 -0.18 -0.14 22 1 0.04 0.07 0.06 0.09 -0.18 0.09 0.04 -0.29 0.06 23 1 0.10 0.08 -0.02 0.00 0.15 0.03 -0.09 0.14 0.00 24 1 -0.02 0.00 0.10 0.01 -0.01 -0.24 0.05 -0.04 -0.05 25 1 -0.11 -0.05 -0.07 0.20 0.04 0.12 0.06 0.06 0.00 26 1 0.08 0.01 -0.07 -0.20 -0.04 0.11 0.00 0.04 0.00 27 1 -0.03 0.13 -0.04 -0.14 0.28 -0.18 0.30 -0.23 0.02 28 1 0.00 -0.01 0.22 0.00 0.01 0.35 0.08 -0.29 -0.05 29 1 0.07 -0.15 -0.04 0.12 -0.27 -0.18 0.27 -0.16 0.02 30 1 -0.43 0.13 0.02 -0.12 -0.04 -0.03 0.13 0.00 0.00 31 1 0.03 0.25 -0.23 0.15 0.12 -0.07 -0.05 -0.09 0.04 32 1 0.01 -0.07 0.21 0.14 -0.16 0.09 -0.05 0.10 -0.04 33 1 0.42 -0.10 0.02 0.13 0.04 -0.03 0.06 0.02 0.00 34 1 -0.06 -0.24 -0.22 -0.14 -0.12 -0.07 -0.03 -0.05 0.00 35 1 -0.04 0.12 0.20 -0.14 0.15 0.09 -0.03 0.08 0.01 16 17 18 A A A Frequencies -- 149.9474 161.1556 173.6698 Red. masses -- 1.2086 2.5813 2.7333 Frc consts -- 0.0160 0.0395 0.0486 IR Inten -- 0.2404 1.5764 1.4113 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 -0.01 0.01 0.00 0.00 0.05 0.06 -0.05 0.00 2 8 0.00 -0.01 0.01 0.00 -0.02 0.06 -0.02 0.02 -0.01 3 15 0.01 -0.01 -0.04 0.00 0.00 -0.08 -0.03 0.03 0.01 4 6 -0.03 -0.01 0.00 -0.10 -0.11 -0.02 -0.06 -0.01 0.03 5 6 0.06 0.04 0.00 0.10 0.11 -0.02 -0.09 -0.03 -0.02 6 6 -0.01 -0.01 -0.04 0.00 0.00 -0.03 0.05 0.05 0.00 7 15 -0.01 0.00 0.01 0.00 0.00 -0.07 -0.04 0.04 0.00 8 6 -0.02 0.02 -0.01 -0.01 0.01 -0.03 -0.06 0.07 0.00 9 6 -0.03 0.01 0.00 0.09 -0.04 -0.03 -0.10 0.08 -0.03 10 6 0.01 0.00 0.01 -0.10 0.05 -0.03 -0.10 0.08 0.03 11 6 0.00 0.00 0.01 0.00 0.01 0.06 0.03 -0.02 0.00 12 8 0.00 0.00 -0.02 0.00 0.00 -0.05 -0.02 0.03 0.00 13 6 0.00 0.00 0.01 0.00 0.00 0.03 0.04 -0.03 0.00 14 6 0.00 0.00 0.01 0.00 -0.01 0.06 0.03 -0.02 0.00 15 8 0.00 0.01 0.01 0.00 0.02 0.06 -0.02 0.02 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.03 0.06 -0.05 0.00 17 8 0.01 0.00 -0.01 0.00 0.00 -0.05 0.05 -0.06 0.00 18 1 -0.19 0.20 0.17 -0.01 -0.20 0.05 0.12 -0.23 -0.08 19 1 0.21 0.06 -0.18 -0.22 -0.15 0.00 -0.32 -0.09 0.20 20 1 -0.12 -0.32 0.01 -0.14 -0.06 -0.05 -0.01 0.29 -0.01 21 1 -0.19 -0.06 -0.24 0.21 0.15 0.00 -0.33 -0.12 -0.19 22 1 0.23 -0.19 0.25 0.02 0.20 0.04 0.07 -0.23 0.06 23 1 0.17 0.43 0.00 0.14 0.07 -0.05 -0.08 0.23 0.01 24 1 -0.01 0.00 -0.15 0.00 0.01 0.17 0.08 0.00 0.09 25 1 0.09 0.00 0.02 -0.17 -0.04 -0.14 -0.01 0.07 -0.06 26 1 -0.11 -0.03 0.02 0.18 0.04 -0.13 0.15 0.08 -0.05 27 1 0.05 -0.14 0.09 -0.15 0.28 -0.20 -0.09 0.09 0.00 28 1 -0.01 0.03 -0.22 0.00 0.01 0.32 -0.04 0.10 0.02 29 1 -0.11 0.18 0.09 0.12 -0.26 -0.20 -0.08 0.07 0.00 30 1 0.05 0.02 0.01 0.15 -0.07 -0.04 -0.23 0.12 -0.01 31 1 -0.07 -0.05 0.03 0.09 -0.02 0.05 -0.05 0.13 -0.15 32 1 -0.07 0.06 -0.04 0.10 -0.05 -0.07 -0.07 0.03 0.04 33 1 -0.10 0.00 0.01 -0.16 0.08 -0.04 -0.23 0.11 0.01 34 1 0.06 0.08 0.05 -0.10 0.03 0.06 -0.05 0.13 0.14 35 1 0.06 -0.07 -0.05 -0.11 0.06 -0.06 -0.06 0.03 -0.04 19 20 21 A A A Frequencies -- 174.7171 184.4704 186.2993 Red. masses -- 4.3803 1.1093 1.1850 Frc consts -- 0.0788 0.0222 0.0242 IR Inten -- 1.7371 0.0248 0.1629 Atom AN X Y Z X Y Z X Y Z 1 42 0.08 0.08 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 2 8 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.01 3 15 -0.06 -0.07 -0.01 -0.01 0.02 -0.02 -0.01 0.01 -0.03 4 6 -0.10 -0.11 0.01 -0.03 0.00 -0.01 -0.05 -0.02 0.00 5 6 -0.08 -0.11 -0.01 0.02 0.00 0.00 0.02 -0.01 0.00 6 6 -0.16 -0.10 0.00 0.03 0.02 0.01 0.03 0.02 0.02 7 15 -0.04 -0.06 0.00 0.02 0.01 0.00 -0.02 0.01 -0.02 8 6 -0.13 0.13 0.00 0.04 -0.02 0.00 -0.02 0.01 0.01 9 6 0.03 -0.08 0.03 -0.01 0.00 0.00 0.01 -0.01 0.00 10 6 0.03 -0.08 -0.03 -0.02 0.01 0.01 -0.02 0.04 0.01 11 6 0.04 0.04 0.00 0.00 0.00 0.00 0.01 0.00 0.01 12 8 0.07 0.08 0.00 -0.01 -0.01 0.00 -0.01 0.01 -0.01 13 6 0.07 0.08 0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 14 6 0.04 0.04 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 15 8 -0.03 -0.03 0.00 0.00 0.01 0.00 0.00 0.01 0.01 16 6 0.05 0.04 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 17 8 -0.03 -0.04 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 18 1 -0.15 -0.04 0.13 -0.06 0.04 0.05 -0.01 -0.05 0.02 19 1 -0.02 -0.09 -0.08 0.02 0.01 -0.05 -0.10 -0.03 0.02 20 1 -0.15 -0.26 0.01 -0.05 -0.08 -0.01 -0.07 0.02 -0.02 21 1 -0.01 -0.08 0.08 0.15 0.05 0.13 0.15 0.04 0.14 22 1 -0.12 -0.05 -0.11 -0.07 0.11 -0.08 -0.06 0.10 -0.08 23 1 -0.12 -0.24 -0.01 0.00 -0.19 -0.02 0.02 -0.20 -0.03 24 1 -0.19 -0.03 -0.08 0.04 0.00 -0.16 0.05 -0.01 -0.28 25 1 -0.11 -0.14 0.04 0.19 0.04 0.12 0.30 0.05 0.20 26 1 -0.25 -0.15 0.04 -0.14 0.04 0.11 -0.25 0.03 0.18 27 1 -0.21 0.13 0.01 0.08 -0.08 0.03 0.04 -0.17 0.13 28 1 -0.02 0.24 -0.03 0.01 -0.05 -0.07 -0.02 0.02 -0.21 29 1 -0.23 0.17 0.01 0.03 0.03 0.03 -0.09 0.20 0.13 30 1 -0.10 -0.12 0.00 -0.41 -0.02 -0.03 0.08 -0.01 0.00 31 1 0.11 0.03 0.01 0.17 0.25 -0.21 -0.01 -0.03 0.05 32 1 0.10 -0.19 0.11 0.16 -0.24 0.25 -0.01 0.02 -0.05 33 1 -0.09 -0.12 0.00 -0.34 0.00 0.02 0.33 0.09 -0.03 34 1 0.10 0.03 -0.01 0.12 0.20 0.19 -0.20 -0.20 -0.14 35 1 0.10 -0.19 -0.10 0.11 -0.17 -0.19 -0.19 0.28 0.24 22 23 24 A A A Frequencies -- 190.0536 192.7653 246.2098 Red. masses -- 1.2664 1.2029 2.4189 Frc consts -- 0.0270 0.0263 0.0864 IR Inten -- 0.1705 0.0294 0.8578 Atom AN X Y Z X Y Z X Y Z 1 42 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 3 15 0.02 -0.03 0.00 -0.01 0.01 0.03 -0.01 0.01 0.08 4 6 0.02 0.02 0.00 0.03 -0.01 0.00 0.06 -0.13 0.02 5 6 0.03 0.03 0.00 -0.04 0.00 0.00 -0.04 0.11 0.05 6 6 -0.06 -0.05 0.00 0.02 0.01 -0.02 -0.01 0.00 -0.18 7 15 0.01 -0.01 -0.02 0.00 0.00 -0.04 -0.01 -0.02 0.05 8 6 0.01 0.00 0.02 0.00 0.00 0.04 -0.01 -0.02 -0.10 9 6 0.04 -0.05 0.01 0.03 -0.04 -0.01 0.07 0.07 -0.01 10 6 -0.01 0.00 -0.01 -0.03 0.04 -0.01 -0.04 -0.03 0.05 11 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 12 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 13 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 14 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 15 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 16 6 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 17 8 -0.01 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 18 1 0.21 -0.23 -0.19 -0.10 0.15 0.10 0.15 -0.24 0.00 19 1 -0.26 -0.07 0.26 0.21 0.04 -0.17 -0.06 -0.19 -0.08 20 1 0.09 0.41 -0.04 0.00 -0.27 0.05 0.16 -0.12 0.08 21 1 -0.12 -0.03 -0.18 -0.03 0.01 0.01 0.06 0.15 -0.01 22 1 0.13 -0.11 0.15 -0.05 0.02 -0.04 -0.10 0.19 0.05 23 1 0.08 0.29 0.01 -0.07 -0.02 0.02 -0.08 0.11 0.08 24 1 -0.08 0.00 -0.03 0.02 0.01 0.29 -0.01 0.00 -0.44 25 1 -0.04 -0.07 0.02 -0.27 0.01 -0.22 0.09 0.22 -0.20 26 1 -0.10 -0.08 0.02 0.33 0.02 -0.21 -0.11 -0.23 -0.19 27 1 0.05 -0.16 0.12 0.03 -0.19 0.17 0.13 -0.02 -0.13 28 1 0.01 0.00 -0.16 0.00 0.00 -0.15 -0.01 -0.02 -0.22 29 1 -0.03 0.15 0.12 -0.03 0.19 0.17 -0.14 -0.02 -0.12 30 1 -0.19 -0.10 -0.03 -0.18 -0.08 -0.04 0.05 0.15 0.04 31 1 0.16 0.12 -0.07 0.14 0.12 -0.09 0.13 0.14 -0.04 32 1 0.15 -0.22 0.17 0.13 -0.19 0.14 0.13 0.00 -0.09 33 1 0.05 0.01 -0.02 0.13 0.09 -0.04 -0.04 -0.03 0.05 34 1 -0.04 -0.04 -0.03 -0.13 -0.09 -0.05 -0.07 -0.06 0.07 35 1 -0.04 0.05 0.02 -0.12 0.17 0.11 -0.07 0.01 0.03 25 26 27 A A A Frequencies -- 247.5547 248.4345 251.3292 Red. masses -- 2.6364 2.5142 2.2592 Frc consts -- 0.0952 0.0914 0.0841 IR Inten -- 1.4795 0.3568 0.0227 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 15 -0.04 0.06 0.01 0.06 -0.05 0.02 0.01 -0.01 0.04 4 6 0.07 -0.08 -0.09 -0.08 0.05 0.13 0.01 -0.06 0.04 5 6 0.05 -0.04 0.10 -0.08 0.09 -0.12 -0.03 0.08 0.00 6 6 -0.05 0.07 -0.03 0.10 -0.05 -0.03 0.02 -0.01 -0.10 7 15 0.05 0.08 0.00 0.03 0.06 0.02 0.00 0.00 -0.08 8 6 0.05 0.09 0.01 0.03 0.06 -0.04 0.00 0.00 0.17 9 6 -0.07 -0.09 0.13 -0.02 -0.05 0.10 -0.12 -0.07 -0.03 10 6 -0.06 -0.08 -0.13 -0.07 -0.08 -0.09 0.12 0.08 -0.03 11 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 12 8 -0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 13 6 0.00 -0.01 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 14 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 15 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 6 0.00 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 17 8 0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 18 1 0.13 -0.16 -0.15 -0.13 0.13 0.23 0.05 -0.10 0.05 19 1 -0.02 -0.12 -0.21 0.00 0.09 0.24 -0.04 -0.08 0.01 20 1 0.21 -0.08 0.00 -0.24 0.05 0.03 0.03 -0.05 0.04 21 1 -0.04 -0.07 0.20 0.05 0.14 -0.25 0.05 0.11 -0.06 22 1 0.10 -0.11 0.17 -0.16 0.19 -0.25 -0.09 0.14 -0.03 23 1 0.17 -0.05 0.03 -0.28 0.07 -0.02 -0.10 0.06 0.03 24 1 -0.06 0.08 -0.06 0.13 -0.10 -0.08 0.03 -0.02 -0.34 25 1 -0.05 0.08 -0.03 0.14 0.02 -0.02 0.15 0.13 -0.06 26 1 -0.07 0.02 -0.03 0.09 -0.06 -0.02 -0.12 -0.14 -0.06 27 1 0.02 0.10 0.01 0.07 0.06 -0.05 -0.22 0.00 0.20 28 1 0.07 0.12 0.01 0.04 0.07 -0.08 0.00 0.00 0.37 29 1 0.04 0.10 0.01 -0.03 0.06 -0.05 0.22 0.00 0.20 30 1 -0.04 -0.27 0.02 0.00 -0.16 0.04 -0.07 -0.14 -0.07 31 1 -0.13 -0.17 0.22 -0.05 -0.08 0.18 -0.20 -0.19 -0.02 32 1 -0.13 -0.01 0.28 -0.04 -0.02 0.19 -0.21 0.04 0.03 33 1 -0.04 -0.26 -0.03 -0.04 -0.23 0.00 0.07 0.14 -0.07 34 1 -0.11 -0.15 -0.21 -0.12 -0.16 -0.16 0.20 0.20 -0.01 35 1 -0.12 -0.02 -0.28 -0.13 -0.02 -0.21 0.21 -0.04 0.04 28 29 30 A A A Frequencies -- 308.6511 316.0221 396.8230 Red. masses -- 3.1289 3.0729 12.1620 Frc consts -- 0.1756 0.1808 1.1284 IR Inten -- 13.6659 11.5473 0.0611 Atom AN X Y Z X Y Z X Y Z 1 42 -0.02 0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.21 0.07 0.04 3 15 0.05 0.04 0.00 0.15 0.12 0.00 0.00 0.00 -0.04 4 6 0.00 -0.02 0.04 0.00 -0.08 0.12 -0.03 0.00 -0.04 5 6 0.00 -0.03 -0.04 0.00 -0.09 -0.11 0.03 0.00 -0.03 6 6 -0.03 0.02 0.00 -0.15 0.08 -0.01 0.00 0.00 0.01 7 15 0.16 -0.12 0.00 -0.05 0.03 0.00 0.00 0.00 0.02 8 6 0.05 0.15 0.00 -0.02 -0.05 0.00 0.00 0.00 0.00 9 6 -0.09 -0.03 -0.11 0.04 0.01 0.03 0.00 0.02 0.02 10 6 -0.10 -0.03 0.11 0.04 0.01 -0.03 0.01 -0.02 0.02 11 6 -0.01 0.01 0.00 -0.01 -0.01 0.00 -0.54 -0.19 0.03 12 8 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.17 13 6 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.35 14 6 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.54 0.19 0.03 15 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.21 -0.08 0.04 16 6 -0.02 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.18 17 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 18 1 0.02 -0.04 0.11 0.09 -0.16 0.35 -0.02 -0.01 -0.01 19 1 -0.04 -0.04 0.02 -0.14 -0.14 0.04 -0.05 -0.01 -0.02 20 1 -0.05 -0.05 0.02 -0.14 -0.16 0.06 -0.06 0.00 -0.06 21 1 -0.04 -0.04 -0.02 -0.14 -0.15 -0.05 0.05 0.01 -0.01 22 1 0.03 -0.06 -0.10 0.11 -0.20 -0.33 0.02 0.01 0.00 23 1 -0.04 -0.05 -0.02 -0.13 -0.15 -0.05 0.07 -0.02 -0.05 24 1 -0.07 0.09 0.00 -0.30 0.32 -0.01 0.00 0.00 0.05 25 1 -0.05 -0.02 0.00 -0.24 -0.08 -0.01 0.00 -0.04 0.02 26 1 -0.05 -0.02 0.00 -0.22 -0.07 0.00 0.00 0.05 0.02 27 1 -0.11 0.18 -0.01 0.03 -0.06 0.00 0.03 0.00 0.00 28 1 0.24 0.34 0.00 -0.07 -0.10 0.00 0.00 0.00 -0.03 29 1 -0.12 0.18 0.00 0.03 -0.06 0.00 -0.03 0.00 0.00 30 1 -0.13 0.08 -0.05 0.04 -0.01 0.01 -0.01 0.03 0.03 31 1 -0.19 -0.20 -0.31 0.07 0.07 0.08 -0.01 0.00 0.00 32 1 -0.22 0.13 -0.07 0.08 -0.04 0.01 -0.01 0.02 0.01 33 1 -0.13 0.08 0.05 0.04 -0.01 -0.01 0.00 -0.03 0.03 34 1 -0.19 -0.20 0.31 0.07 0.07 -0.08 0.01 0.00 0.00 35 1 -0.22 0.14 0.08 0.08 -0.04 -0.01 0.01 -0.03 0.01 31 32 33 A A A Frequencies -- 399.6514 420.0110 428.2150 Red. masses -- 12.1493 17.5562 14.1576 Frc consts -- 1.1433 1.8247 1.5295 IR Inten -- 0.5948 42.7761 0.2571 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 0.00 0.22 0.00 -0.02 0.00 2 8 -0.08 0.21 0.08 0.01 0.07 -0.43 -0.01 0.03 0.52 3 15 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 -0.02 0.00 -0.02 -0.01 0.00 -0.02 0.00 0.00 0.01 5 6 0.02 0.00 -0.02 0.01 0.00 -0.01 0.00 0.00 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 15 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 0.00 8 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.01 -0.03 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.01 10 6 -0.01 0.03 -0.04 0.00 0.01 -0.01 0.00 0.00 -0.01 11 6 0.20 -0.54 0.10 0.01 -0.25 -0.41 -0.01 -0.02 0.47 12 8 0.00 0.00 0.07 0.00 0.00 -0.07 0.04 0.05 0.00 13 6 0.00 0.00 -0.15 0.00 0.00 0.21 0.05 0.03 0.00 14 6 -0.20 0.54 0.10 -0.01 0.25 -0.40 -0.01 -0.01 -0.47 15 8 0.08 -0.21 0.09 0.00 -0.07 -0.42 0.00 0.02 -0.52 16 6 0.00 0.00 -0.32 0.00 0.00 0.24 -0.04 0.01 0.00 17 8 0.00 0.00 0.16 0.00 0.00 -0.09 -0.02 0.02 0.00 18 1 -0.01 0.00 0.01 0.00 -0.02 -0.01 0.00 0.00 0.02 19 1 -0.03 0.00 -0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 20 1 -0.04 0.00 -0.03 -0.02 0.01 -0.03 -0.01 -0.01 0.00 21 1 0.02 0.00 -0.01 0.03 0.01 0.00 0.00 0.00 0.00 22 1 0.02 0.00 0.01 0.00 0.02 -0.01 0.00 0.00 -0.02 23 1 0.04 0.01 -0.03 0.03 -0.01 -0.02 -0.01 -0.01 0.00 24 1 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.01 0.00 25 1 0.00 -0.03 0.01 0.00 -0.02 0.01 0.00 0.00 0.00 26 1 0.00 0.03 0.01 0.00 0.02 0.01 0.00 0.00 0.00 27 1 -0.05 -0.02 0.03 -0.02 0.00 0.01 0.00 0.00 0.00 28 1 0.00 0.00 0.04 0.00 0.00 0.02 -0.01 -0.01 0.00 29 1 0.05 0.02 0.03 0.02 0.00 0.00 0.00 0.00 0.00 30 1 0.02 -0.07 -0.06 -0.01 -0.02 -0.02 0.02 -0.01 0.00 31 1 0.01 -0.02 0.01 0.01 0.01 -0.01 0.00 0.00 0.03 32 1 0.02 -0.05 -0.02 0.01 -0.02 0.00 0.00 0.01 0.00 33 1 -0.02 0.07 -0.06 0.01 0.02 -0.02 0.02 -0.01 0.00 34 1 -0.01 0.02 0.01 -0.01 -0.01 -0.01 0.00 0.00 -0.03 35 1 -0.01 0.04 -0.02 -0.01 0.02 0.00 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 457.4683 472.4534 483.5148 Red. masses -- 14.6877 15.4298 12.5964 Frc consts -- 1.8110 2.0292 1.7351 IR Inten -- 1.7297 0.6360 5.2043 Atom AN X Y Z X Y Z X Y Z 1 42 -0.11 -0.01 0.00 0.02 -0.14 0.00 -0.09 -0.01 0.00 2 8 0.04 0.01 -0.02 -0.01 0.07 -0.06 0.09 0.00 0.00 3 15 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.02 0.00 4 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.02 0.00 0.02 5 6 -0.01 0.00 0.01 -0.01 0.01 0.01 0.02 0.00 -0.02 6 6 0.00 0.02 0.00 0.01 -0.02 0.00 0.00 -0.05 0.00 7 15 -0.01 0.00 0.00 0.01 -0.01 0.00 0.01 0.02 0.00 8 6 -0.02 0.00 0.00 0.01 0.01 0.00 0.04 0.02 0.00 9 6 0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.01 0.02 10 6 0.00 0.00 0.01 0.00 -0.01 0.01 -0.01 0.01 -0.02 11 6 -0.12 -0.02 -0.02 0.03 -0.21 -0.04 -0.26 -0.01 -0.01 12 8 0.40 0.26 0.00 0.26 0.36 0.00 -0.05 0.25 0.00 13 6 0.04 0.53 0.00 0.37 0.20 0.00 0.52 -0.26 0.00 14 6 -0.12 -0.02 0.02 0.03 -0.21 0.04 -0.26 -0.02 0.01 15 8 0.04 0.01 0.02 -0.01 0.07 0.06 0.09 0.00 0.01 16 6 0.05 -0.49 0.00 -0.43 0.21 0.00 0.46 0.31 0.00 17 8 0.38 -0.19 0.00 -0.34 0.38 0.00 -0.04 -0.23 0.00 18 1 0.00 -0.01 -0.01 -0.01 0.01 -0.02 0.00 0.02 0.00 19 1 -0.02 -0.01 -0.02 0.00 0.01 0.00 0.05 0.01 0.06 20 1 0.00 -0.01 0.00 0.00 0.01 -0.01 0.01 0.02 0.01 21 1 -0.02 0.00 0.02 0.00 0.01 0.00 0.05 0.01 -0.06 22 1 0.00 -0.01 0.01 -0.02 0.01 0.02 0.00 0.01 0.00 23 1 0.00 -0.01 0.00 0.00 0.01 0.01 0.01 0.02 -0.01 24 1 0.01 0.00 0.00 0.01 -0.03 0.00 -0.04 0.02 0.00 25 1 0.00 0.03 0.00 0.01 -0.01 0.00 -0.03 -0.09 0.00 26 1 0.00 0.03 0.00 0.01 -0.01 0.00 -0.03 -0.08 0.01 27 1 -0.02 0.00 0.00 -0.01 0.01 0.00 0.07 0.01 0.01 28 1 0.00 0.01 0.00 0.02 0.02 0.00 0.01 -0.01 0.00 29 1 -0.02 0.00 0.00 -0.01 0.01 0.00 0.07 0.01 -0.01 30 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.01 31 1 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.03 -0.02 0.00 32 1 0.01 -0.01 -0.02 -0.01 0.00 0.00 -0.03 0.05 0.05 33 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 34 1 0.00 0.00 0.00 0.00 -0.01 0.02 -0.03 -0.02 0.00 35 1 0.01 -0.01 0.02 -0.01 0.00 0.00 -0.03 0.04 -0.05 37 38 39 A A A Frequencies -- 543.4682 560.9156 589.9522 Red. masses -- 12.2480 12.3965 13.9055 Frc consts -- 2.1314 2.2980 2.8515 IR Inten -- 0.0009 1.9591 58.5284 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 -0.15 2 8 -0.08 0.00 0.00 0.01 -0.16 0.00 0.00 0.07 0.09 3 15 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.03 5 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.02 0.01 0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 15 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.03 10 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 11 6 0.31 0.01 0.01 -0.03 0.49 -0.01 0.01 -0.25 0.09 12 8 0.00 0.00 0.19 -0.08 0.11 0.00 0.00 0.00 -0.17 13 6 0.00 0.00 -0.61 0.36 -0.28 0.00 0.00 0.00 0.59 14 6 -0.31 -0.02 0.01 -0.03 0.49 0.01 -0.01 0.25 0.09 15 8 0.08 0.01 0.00 0.01 -0.16 0.00 0.00 -0.07 0.09 16 6 0.00 0.00 0.59 -0.34 -0.33 0.00 0.00 0.00 0.60 17 8 0.00 0.00 -0.18 0.08 0.12 0.00 0.00 0.00 -0.18 18 1 0.00 -0.01 0.02 -0.01 0.01 0.00 0.01 0.00 -0.02 19 1 -0.01 -0.01 -0.01 0.00 0.01 -0.01 0.05 0.01 0.02 20 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.06 0.02 0.05 21 1 0.01 0.01 -0.01 0.00 0.01 0.01 -0.04 0.00 0.02 22 1 0.00 0.01 0.02 -0.01 0.02 0.00 -0.01 0.00 -0.02 23 1 0.02 0.01 -0.01 0.00 0.00 0.00 -0.06 -0.01 0.04 24 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.02 25 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 26 1 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 -0.03 -0.01 27 1 0.01 -0.01 0.00 -0.01 0.01 0.00 0.02 0.01 -0.01 28 1 0.00 0.00 -0.02 0.02 0.03 0.00 0.00 0.00 0.00 29 1 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.02 -0.01 -0.01 30 1 -0.01 0.02 0.01 0.00 -0.01 0.00 -0.03 0.06 0.05 31 1 -0.01 0.00 -0.02 0.01 0.00 0.01 -0.02 0.00 -0.02 32 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.02 0.05 0.02 33 1 0.01 -0.02 0.01 0.00 -0.01 0.00 0.03 -0.06 0.05 34 1 0.01 0.00 -0.02 0.01 0.00 -0.01 0.02 0.00 -0.02 35 1 0.01 -0.01 0.00 0.01 -0.01 0.00 0.02 -0.05 0.02 40 41 42 A A A Frequencies -- 607.1394 632.6707 633.3347 Red. masses -- 13.8488 9.2287 5.5078 Frc consts -- 3.0077 2.1764 1.3016 IR Inten -- 58.1409 40.6870 18.3696 Atom AN X Y Z X Y Z X Y Z 1 42 -0.15 -0.01 0.00 -0.01 0.11 0.00 -0.01 -0.04 0.00 2 8 -0.19 -0.01 0.00 -0.01 0.09 0.00 0.00 -0.03 0.00 3 15 -0.01 0.00 0.00 0.10 0.09 0.00 0.09 0.08 0.00 4 6 0.02 0.00 0.03 -0.10 0.03 -0.16 -0.10 0.02 -0.15 5 6 0.02 -0.01 -0.03 -0.11 0.04 0.15 -0.11 0.03 0.14 6 6 0.01 -0.03 0.00 0.06 -0.24 0.01 0.05 -0.18 0.01 7 15 -0.01 0.00 0.00 0.01 -0.01 0.00 0.10 -0.09 0.00 8 6 0.05 0.03 0.00 -0.04 -0.02 0.00 -0.17 -0.10 0.00 9 6 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.13 0.18 10 6 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 0.13 -0.18 11 6 0.62 0.04 0.02 0.02 -0.29 0.01 0.00 0.11 0.00 12 8 0.02 0.10 0.00 -0.11 0.01 0.00 0.04 -0.01 0.00 13 6 0.18 -0.05 0.00 0.22 -0.27 0.00 -0.08 0.10 0.00 14 6 0.62 0.04 -0.01 0.02 -0.29 -0.01 0.00 0.11 0.00 15 8 -0.19 -0.01 0.00 -0.01 0.09 0.00 0.00 -0.03 0.00 16 6 0.17 0.07 0.00 -0.19 -0.29 0.00 0.07 0.11 0.00 17 8 0.03 -0.09 0.00 0.12 0.02 0.00 -0.04 -0.01 0.00 18 1 0.00 0.01 0.01 -0.06 -0.01 -0.05 -0.06 -0.01 -0.04 19 1 0.05 0.01 0.04 -0.15 0.01 -0.16 -0.14 0.01 -0.15 20 1 0.02 0.01 0.03 -0.14 -0.01 -0.17 -0.13 -0.02 -0.16 21 1 0.05 0.00 -0.04 -0.15 0.02 0.15 -0.15 0.02 0.14 22 1 0.00 0.01 -0.01 -0.06 0.00 0.04 -0.06 -0.01 0.04 23 1 0.02 0.01 -0.03 -0.14 0.00 0.16 -0.13 -0.01 0.15 24 1 -0.02 0.01 0.00 -0.03 -0.08 0.00 0.00 -0.09 0.00 25 1 -0.01 -0.06 0.00 0.01 -0.29 -0.01 0.02 -0.20 0.00 26 1 -0.01 -0.06 0.01 0.01 -0.29 0.03 0.02 -0.21 0.02 27 1 0.08 0.01 0.01 -0.06 -0.01 0.00 -0.21 -0.08 -0.01 28 1 0.01 -0.01 0.00 -0.01 0.02 0.00 -0.08 -0.01 0.00 29 1 0.08 0.01 -0.01 -0.06 -0.01 0.00 -0.21 -0.08 0.02 30 1 -0.01 0.00 0.00 0.01 0.01 0.01 -0.04 0.16 0.20 31 1 -0.01 0.00 0.00 0.00 0.02 0.01 -0.04 0.06 0.05 32 1 -0.01 0.02 0.02 0.01 0.00 0.00 -0.03 0.18 0.18 33 1 -0.01 0.00 0.00 0.01 0.01 -0.01 -0.05 0.16 -0.20 34 1 -0.01 0.00 0.00 0.00 0.02 -0.01 -0.03 0.06 -0.05 35 1 -0.01 0.02 -0.02 0.01 0.00 0.00 -0.03 0.18 -0.18 43 44 45 A A A Frequencies -- 634.5002 690.8983 694.1817 Red. masses -- 5.2766 5.1754 5.1674 Frc consts -- 1.2516 1.4555 1.4671 IR Inten -- 36.6400 10.1902 4.7190 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.03 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 2 8 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 15 -0.09 -0.08 0.00 -0.15 0.18 0.01 0.00 0.00 -0.03 4 6 0.10 -0.02 0.15 0.09 0.02 0.16 0.03 0.00 0.03 5 6 0.11 -0.03 -0.15 0.14 0.00 -0.19 -0.03 0.01 0.04 6 6 -0.05 0.18 -0.01 0.05 -0.36 0.02 0.00 0.01 -0.01 7 15 0.11 -0.09 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.23 8 6 -0.19 -0.11 0.00 0.02 0.01 0.00 0.02 0.01 0.04 9 6 0.00 0.13 0.17 0.00 0.00 0.00 0.02 -0.22 -0.23 10 6 0.00 0.13 -0.17 0.00 0.01 -0.01 -0.02 0.23 -0.25 11 6 0.01 -0.08 0.00 -0.02 0.01 0.00 -0.01 0.00 0.00 12 8 -0.03 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 6 0.07 -0.07 0.00 -0.02 0.01 0.00 0.00 0.00 0.01 14 6 0.01 -0.08 0.00 -0.02 0.01 0.00 0.01 0.00 0.00 15 8 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.06 -0.08 0.00 -0.01 -0.01 0.00 0.00 0.00 0.02 17 8 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 0.06 0.02 0.04 0.15 -0.06 0.12 0.03 0.00 0.04 19 1 0.15 -0.01 0.16 -0.01 -0.04 -0.07 0.03 0.00 0.04 20 1 0.13 0.02 0.16 0.21 -0.06 0.26 0.01 0.00 0.02 21 1 0.16 -0.02 -0.15 0.02 -0.05 0.03 -0.03 0.01 0.04 22 1 0.06 0.02 -0.04 0.20 -0.07 -0.16 -0.03 0.00 0.04 23 1 0.14 0.01 -0.16 0.24 -0.08 -0.27 -0.01 0.00 0.03 24 1 0.01 0.08 0.00 0.08 -0.42 0.01 0.00 0.01 0.02 25 1 -0.02 0.21 0.00 0.09 -0.24 -0.01 0.00 -0.02 0.01 26 1 -0.02 0.21 -0.02 0.09 -0.29 0.02 -0.01 0.03 0.00 27 1 -0.24 -0.08 -0.02 0.02 0.01 0.00 0.21 0.10 -0.05 28 1 -0.08 0.00 0.00 0.02 0.01 0.00 0.02 0.01 -0.08 29 1 -0.24 -0.08 0.02 0.01 0.01 0.00 -0.18 -0.09 -0.05 30 1 -0.04 0.16 0.19 0.00 0.01 0.01 0.01 -0.03 -0.12 31 1 -0.03 0.06 0.05 0.00 0.01 0.00 0.04 -0.20 -0.31 32 1 -0.03 0.17 0.17 0.00 -0.01 -0.01 0.00 -0.20 -0.30 33 1 -0.04 0.16 -0.19 0.00 0.01 -0.01 -0.01 0.06 -0.15 34 1 -0.03 0.06 -0.05 0.00 0.02 -0.02 -0.04 0.22 -0.32 35 1 -0.03 0.17 -0.16 0.00 0.00 -0.01 0.00 0.20 -0.30 46 47 48 A A A Frequencies -- 694.8369 696.9812 861.2485 Red. masses -- 5.1930 5.1737 1.1590 Frc consts -- 1.4772 1.4808 0.5065 IR Inten -- 7.6093 6.5589 0.0231 Atom AN X Y Z X Y Z X Y Z 1 42 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 15 0.01 -0.01 0.00 0.01 -0.01 0.23 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.22 0.03 -0.26 0.03 -0.05 -0.03 5 6 -0.01 0.00 0.01 0.22 -0.05 -0.22 -0.03 0.04 -0.03 6 6 0.00 0.02 0.00 -0.01 0.04 0.04 0.00 0.00 0.07 7 15 -0.15 -0.18 -0.01 0.00 0.00 0.03 0.00 0.00 0.00 8 6 0.36 0.15 0.00 0.01 0.00 0.01 0.00 0.00 0.02 9 6 -0.04 0.11 0.18 0.00 -0.03 -0.03 0.01 0.02 -0.01 10 6 -0.04 0.08 -0.14 0.00 0.03 -0.04 -0.01 -0.02 -0.01 11 6 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 12 8 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 13 6 -0.01 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 14 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.02 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 0.00 -0.22 0.01 -0.33 -0.09 0.11 0.06 19 1 0.00 0.00 0.01 -0.19 0.04 -0.30 0.15 0.03 0.33 20 1 -0.01 0.00 -0.01 -0.06 0.00 -0.16 -0.24 0.11 -0.23 21 1 0.00 0.00 0.00 0.21 -0.06 -0.29 -0.16 -0.01 0.32 22 1 -0.01 0.00 0.01 0.20 -0.01 -0.29 0.08 -0.10 0.08 23 1 -0.01 0.01 0.01 0.03 0.00 -0.11 0.25 -0.13 -0.21 24 1 0.00 0.02 0.00 -0.01 0.04 -0.08 0.00 0.00 -0.16 25 1 0.00 0.01 0.00 -0.05 0.24 -0.06 -0.08 0.34 -0.12 26 1 -0.01 0.02 0.00 0.04 -0.20 -0.05 0.08 -0.36 -0.09 27 1 0.24 0.15 0.02 0.03 0.02 -0.01 0.12 0.06 -0.04 28 1 0.40 0.18 0.00 0.01 0.00 -0.01 0.00 0.00 -0.06 29 1 0.26 0.16 -0.02 -0.03 -0.01 -0.01 -0.12 -0.06 -0.04 30 1 0.02 0.23 0.25 0.00 0.00 -0.01 -0.02 -0.11 -0.09 31 1 0.02 0.20 0.16 0.01 -0.03 -0.04 -0.03 -0.04 0.03 32 1 0.05 0.01 -0.05 0.00 -0.03 -0.04 -0.02 0.06 0.13 33 1 0.02 0.22 -0.24 0.00 0.01 -0.02 0.01 0.11 -0.09 34 1 0.03 0.17 -0.12 -0.01 0.03 -0.05 0.03 0.04 0.03 35 1 0.05 -0.02 0.09 0.00 0.03 -0.04 0.02 -0.05 0.13 49 50 51 A A A Frequencies -- 862.1254 913.8456 914.1721 Red. masses -- 1.1577 1.2126 1.2128 Frc consts -- 0.5070 0.5966 0.5972 IR Inten -- 0.0006 5.8638 6.1259 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 15 0.00 0.00 0.00 -0.01 0.02 0.00 0.01 -0.02 0.00 4 6 -0.01 0.02 0.01 -0.01 -0.04 0.01 0.01 0.03 -0.01 5 6 0.01 -0.02 0.01 0.00 -0.03 0.00 0.01 0.04 0.01 6 6 0.00 0.00 -0.03 0.07 0.01 0.00 -0.06 -0.01 0.00 7 15 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 0.02 8 6 0.00 0.00 0.06 -0.01 0.02 -0.02 0.01 -0.02 -0.02 9 6 0.03 0.04 -0.03 -0.03 0.02 -0.03 -0.06 0.03 -0.03 10 6 -0.03 -0.04 -0.03 0.05 -0.02 -0.03 0.03 -0.03 -0.03 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.04 -0.04 -0.02 -0.13 0.08 -0.18 0.10 -0.07 0.11 19 1 -0.06 -0.01 -0.13 0.16 0.04 0.13 -0.12 -0.03 -0.11 20 1 0.10 -0.05 0.09 0.05 0.08 0.02 -0.01 -0.06 0.01 21 1 0.06 0.00 -0.13 0.13 0.02 -0.13 -0.15 -0.03 0.12 22 1 -0.03 0.04 -0.03 -0.11 0.08 0.11 0.13 -0.09 -0.15 23 1 -0.10 0.05 0.08 0.00 0.07 0.01 -0.04 -0.08 0.01 24 1 0.00 0.00 0.06 -0.16 0.39 -0.02 0.15 -0.36 0.02 25 1 0.03 -0.13 0.05 -0.10 -0.23 -0.03 0.09 0.23 0.02 26 1 -0.03 0.14 0.03 -0.10 -0.24 0.03 0.10 0.20 -0.04 27 1 0.30 0.16 -0.10 -0.03 -0.06 0.04 -0.17 -0.04 0.02 28 1 0.00 0.00 -0.16 -0.09 -0.07 0.06 0.10 0.07 0.06 29 1 -0.30 -0.16 -0.10 0.16 0.04 0.02 0.03 0.06 0.04 30 1 -0.04 -0.28 -0.23 0.09 -0.17 -0.14 0.14 -0.18 -0.15 31 1 -0.08 -0.11 0.08 0.01 0.13 0.26 0.04 0.22 0.37 32 1 -0.06 0.14 0.33 0.06 -0.11 0.01 0.12 -0.20 -0.08 33 1 0.04 0.28 -0.23 -0.14 0.17 -0.14 -0.10 0.18 -0.15 34 1 0.08 0.11 0.08 -0.04 -0.21 0.35 -0.01 -0.14 0.28 35 1 0.06 -0.14 0.33 -0.11 0.19 -0.07 -0.07 0.11 0.01 52 53 54 A A A Frequencies -- 917.9637 921.2398 1008.1715 Red. masses -- 1.2128 1.2157 1.3388 Frc consts -- 0.6021 0.6079 0.8017 IR Inten -- 3.9463 4.3767 11.1938 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 15 -0.01 0.01 0.00 0.00 0.00 0.03 0.00 0.00 -0.04 4 6 0.00 -0.01 0.00 0.05 0.05 -0.05 0.00 0.06 0.01 5 6 -0.01 -0.02 0.00 -0.05 -0.05 -0.05 0.01 -0.06 0.03 6 6 0.03 0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 0.10 7 15 0.02 0.02 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 8 6 0.03 -0.09 0.00 0.00 0.00 0.00 0.01 -0.02 -0.03 9 6 -0.05 0.00 -0.01 0.00 0.00 0.00 0.03 0.04 -0.03 10 6 -0.05 0.00 0.01 0.01 0.00 0.00 0.00 0.03 0.02 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.04 0.03 -0.04 0.21 -0.08 0.46 0.13 -0.09 0.11 19 1 0.05 0.01 0.05 -0.23 -0.06 -0.03 -0.16 -0.03 -0.21 20 1 0.00 0.03 -0.01 -0.29 -0.10 -0.22 0.06 -0.10 0.08 21 1 0.07 0.01 -0.05 0.23 0.06 -0.03 0.19 0.01 -0.26 22 1 -0.06 0.04 0.07 -0.23 0.11 0.44 -0.15 0.11 0.07 23 1 0.03 0.03 -0.01 0.31 0.08 -0.21 -0.12 0.12 0.12 24 1 -0.07 0.17 0.00 0.00 0.01 0.08 0.01 -0.03 -0.18 25 1 -0.04 -0.10 -0.01 0.03 -0.15 0.05 -0.10 0.42 -0.12 26 1 -0.04 -0.09 0.01 -0.03 0.14 0.04 0.11 -0.40 -0.09 27 1 -0.32 0.05 -0.04 0.01 -0.01 0.00 -0.15 -0.05 0.02 28 1 0.45 0.34 -0.01 -0.02 -0.02 0.01 0.09 0.06 0.05 29 1 -0.33 0.04 0.04 0.02 0.00 0.00 0.05 0.06 0.04 30 1 0.11 -0.01 -0.01 0.01 -0.02 -0.02 -0.03 -0.18 -0.16 31 1 0.07 0.20 0.21 0.00 0.01 0.03 -0.06 -0.08 0.05 32 1 0.10 -0.19 -0.18 0.01 -0.01 0.00 -0.03 0.10 0.24 33 1 0.12 -0.02 0.01 -0.02 0.02 -0.02 0.00 -0.13 0.11 34 1 0.07 0.21 -0.22 -0.01 -0.03 0.05 -0.03 0.01 -0.10 35 1 0.11 -0.19 0.18 -0.02 0.03 -0.01 0.00 0.02 -0.11 55 56 57 A A A Frequencies -- 1008.9373 1010.5002 1011.7215 Red. masses -- 1.3390 1.3391 1.3421 Frc consts -- 0.8031 0.8056 0.8094 IR Inten -- 5.9282 20.4576 29.0909 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 15 -0.01 0.02 0.02 0.00 0.00 -0.01 -0.02 0.04 -0.01 4 6 0.03 -0.06 -0.03 0.00 0.01 0.00 0.05 -0.05 -0.04 5 6 0.02 0.00 0.01 0.00 -0.02 0.01 0.05 -0.07 0.05 6 6 -0.02 -0.01 -0.05 0.00 0.00 0.02 -0.05 -0.02 0.02 7 15 -0.02 -0.03 0.00 0.00 0.00 -0.04 0.02 0.01 0.00 8 6 0.02 -0.02 0.00 0.00 0.00 0.12 -0.02 0.03 0.00 9 6 0.02 0.07 -0.05 -0.06 -0.01 0.02 -0.02 -0.03 0.02 10 6 0.02 0.07 0.05 0.07 0.03 0.03 -0.03 -0.03 -0.02 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.12 0.11 -0.02 0.03 -0.02 0.03 -0.06 0.10 0.11 19 1 0.17 0.02 0.30 -0.03 -0.01 -0.03 0.13 0.01 0.31 20 1 -0.16 0.12 -0.18 0.00 -0.02 0.01 -0.25 0.10 -0.25 21 1 0.00 -0.01 -0.05 0.05 0.00 -0.07 0.20 -0.01 -0.38 22 1 0.03 0.00 -0.08 -0.03 0.03 0.01 -0.10 0.13 -0.09 23 1 -0.08 0.02 0.06 -0.04 0.03 0.04 -0.29 0.16 0.26 24 1 0.04 -0.13 0.10 0.01 -0.01 -0.04 0.08 -0.22 -0.02 25 1 0.08 -0.14 0.07 -0.02 0.10 -0.03 0.03 0.18 -0.01 26 1 -0.03 0.28 0.04 0.03 -0.09 -0.02 0.07 0.05 -0.03 27 1 -0.07 0.00 0.00 0.41 0.24 -0.13 0.07 -0.02 0.01 28 1 0.10 0.07 0.01 0.02 0.01 -0.22 -0.13 -0.09 0.00 29 1 -0.04 0.01 0.01 -0.43 -0.24 -0.12 0.09 -0.01 -0.01 30 1 -0.01 -0.30 -0.26 0.08 0.08 0.08 0.03 0.13 0.12 31 1 -0.07 -0.04 0.18 0.06 0.17 0.12 0.05 0.06 -0.03 32 1 -0.02 0.09 0.30 0.07 -0.16 -0.22 0.03 -0.09 -0.18 33 1 0.00 -0.29 0.26 -0.09 -0.17 0.15 0.04 0.14 -0.12 34 1 -0.07 -0.03 -0.18 -0.08 -0.18 0.07 0.05 0.07 0.03 35 1 -0.01 0.08 -0.29 -0.08 0.19 -0.32 0.03 -0.09 0.19 58 59 60 A A A Frequencies -- 1018.8165 1026.9214 1363.1548 Red. masses -- 1.3857 1.3975 1.1718 Frc consts -- 0.8475 0.8683 1.2829 IR Inten -- 211.5836 131.1585 12.0435 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 15 -0.04 -0.01 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 4 6 0.05 0.02 -0.03 0.04 0.05 -0.03 0.02 0.00 0.03 5 6 0.05 0.03 0.03 0.04 0.05 0.03 0.03 -0.01 -0.03 6 6 0.04 0.01 0.00 0.06 0.01 0.00 0.02 -0.10 0.00 7 15 -0.04 0.03 0.00 0.03 -0.03 0.00 0.00 0.00 0.00 8 6 0.03 -0.06 0.00 -0.03 0.05 0.00 0.03 0.01 0.00 9 6 0.06 -0.02 0.02 -0.05 0.02 -0.02 0.00 0.01 0.02 10 6 0.06 -0.02 -0.02 -0.05 0.02 0.02 0.00 0.02 -0.02 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.11 -0.02 0.27 0.16 -0.06 0.29 -0.06 0.06 -0.13 19 1 -0.11 -0.03 0.05 -0.18 -0.04 -0.06 -0.09 -0.05 -0.14 20 1 -0.21 -0.04 -0.17 -0.16 -0.09 -0.11 -0.13 0.03 -0.08 21 1 -0.12 -0.04 -0.03 -0.18 -0.04 0.06 -0.11 -0.05 0.15 22 1 0.14 -0.05 -0.28 0.18 -0.08 -0.28 -0.08 0.08 0.14 23 1 -0.21 -0.04 0.15 -0.16 -0.08 0.11 -0.15 0.04 0.08 24 1 -0.07 0.19 0.00 -0.10 0.28 -0.01 -0.25 0.41 -0.03 25 1 -0.05 -0.14 -0.01 -0.08 -0.17 -0.03 0.01 0.45 -0.18 26 1 -0.06 -0.09 0.03 -0.08 -0.17 0.03 0.00 0.46 0.14 27 1 -0.20 0.03 -0.03 0.16 -0.03 0.03 -0.12 -0.03 0.04 28 1 0.28 0.19 0.00 -0.24 -0.17 0.00 -0.09 -0.10 0.00 29 1 -0.19 0.03 0.03 0.17 -0.03 -0.03 -0.12 -0.03 -0.04 30 1 -0.11 0.11 0.09 0.10 -0.11 -0.09 0.01 -0.08 -0.05 31 1 -0.03 -0.17 -0.26 0.02 0.15 0.23 -0.03 -0.05 -0.08 32 1 -0.09 0.16 0.07 0.07 -0.13 -0.05 0.04 -0.05 -0.07 33 1 -0.11 0.11 -0.09 0.10 -0.11 0.09 0.01 -0.08 0.05 34 1 -0.03 -0.17 0.26 0.02 0.15 -0.24 -0.04 -0.06 0.09 35 1 -0.09 0.16 -0.07 0.08 -0.13 0.05 0.05 -0.05 0.08 61 62 63 A A A Frequencies -- 1366.0905 1367.8032 1369.9125 Red. masses -- 1.1701 1.1687 1.1694 Frc consts -- 1.2866 1.2882 1.2930 IR Inten -- 25.6812 22.3331 31.6709 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 4 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.05 0.01 -0.07 5 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.05 -0.01 -0.06 6 6 0.00 0.00 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 7 15 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.01 0.00 0.00 0.08 0.04 0.00 0.00 0.00 0.00 9 6 -0.01 0.06 0.07 0.00 0.03 0.03 0.00 0.00 0.00 10 6 0.01 -0.05 0.06 0.00 0.04 -0.04 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.01 0.02 0.02 -0.02 0.05 0.14 -0.14 0.36 19 1 0.01 0.01 0.02 0.04 0.02 0.06 0.20 0.12 0.34 20 1 0.02 -0.01 0.01 0.05 -0.01 0.03 0.35 -0.07 0.21 21 1 -0.01 0.00 0.02 0.04 0.02 -0.06 -0.21 -0.09 0.33 22 1 -0.01 0.01 0.02 0.03 -0.03 -0.06 -0.15 0.15 0.33 23 1 -0.02 0.00 0.01 0.06 -0.02 -0.03 -0.35 0.08 0.18 24 1 0.00 -0.01 0.02 0.08 -0.13 0.01 0.00 -0.01 0.02 25 1 0.01 0.00 0.00 0.01 -0.16 0.08 0.01 0.00 0.00 26 1 -0.01 -0.02 0.00 0.02 -0.16 -0.06 -0.01 -0.01 0.00 27 1 -0.03 0.00 0.01 -0.39 -0.10 0.14 0.00 0.00 0.00 28 1 -0.02 -0.02 -0.01 -0.28 -0.30 0.00 0.00 0.00 0.00 29 1 -0.02 -0.01 -0.01 -0.39 -0.10 -0.14 0.00 0.00 0.00 30 1 0.03 -0.38 -0.21 0.01 -0.18 -0.11 0.00 0.02 0.01 31 1 -0.10 -0.17 -0.37 -0.05 -0.09 -0.17 0.00 0.01 0.02 32 1 0.16 -0.17 -0.34 0.08 -0.09 -0.17 -0.01 0.01 0.02 33 1 -0.03 0.34 -0.19 0.01 -0.24 0.14 0.00 -0.02 0.01 34 1 0.09 0.15 -0.34 -0.06 -0.11 0.22 0.00 -0.01 0.02 35 1 -0.14 0.16 -0.31 0.10 -0.11 0.22 0.01 -0.01 0.02 64 65 66 A A A Frequencies -- 1390.2030 1391.9864 1482.6068 Red. masses -- 1.1653 1.1652 1.0548 Frc consts -- 1.3269 1.3302 1.3661 IR Inten -- 21.4720 6.0309 0.1354 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 0.00 -0.02 -0.04 0.00 -0.05 0.01 -0.02 -0.01 5 6 -0.02 0.00 0.02 -0.05 0.01 0.05 -0.01 0.02 -0.01 6 6 0.00 -0.02 0.00 0.01 -0.05 0.00 0.00 0.00 0.02 7 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.06 -0.03 0.00 0.02 0.01 0.00 0.00 0.00 -0.03 9 6 0.00 0.04 0.05 0.00 -0.02 -0.02 -0.02 -0.02 0.01 10 6 0.00 0.04 -0.05 0.00 -0.02 0.02 0.01 0.02 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.05 -0.05 0.12 0.11 -0.12 0.28 -0.13 0.17 0.13 19 1 0.07 0.04 0.12 0.17 0.10 0.27 -0.14 -0.07 -0.02 20 1 0.12 -0.03 0.07 0.27 -0.06 0.17 0.13 0.12 0.04 21 1 0.08 0.03 -0.12 0.18 0.08 -0.28 0.15 0.07 -0.02 22 1 0.05 -0.06 -0.12 0.13 -0.14 -0.27 0.13 -0.17 0.16 23 1 0.12 -0.03 -0.07 0.29 -0.07 -0.15 -0.14 -0.12 0.04 24 1 -0.05 0.08 0.00 -0.13 0.20 -0.01 0.01 -0.01 -0.25 25 1 0.02 0.07 -0.01 -0.01 0.24 -0.11 -0.11 -0.12 -0.02 26 1 0.02 0.07 0.01 -0.01 0.24 0.09 0.11 0.11 -0.02 27 1 0.32 0.08 -0.11 -0.12 -0.03 0.04 0.22 -0.11 0.03 28 1 0.23 0.24 0.00 -0.08 -0.09 0.00 0.00 0.00 0.38 29 1 0.32 0.08 0.11 -0.12 -0.03 -0.04 -0.22 0.12 0.04 30 1 0.02 -0.26 -0.14 -0.01 0.11 0.06 0.17 -0.11 -0.04 31 1 -0.07 -0.12 -0.25 0.02 0.04 0.10 0.16 0.21 -0.16 32 1 0.11 -0.12 -0.23 -0.04 0.04 0.10 -0.13 0.15 0.02 33 1 0.02 -0.26 0.15 -0.01 0.11 -0.06 -0.16 0.11 -0.05 34 1 -0.07 -0.12 0.25 0.02 0.04 -0.11 -0.16 -0.22 -0.15 35 1 0.11 -0.12 0.23 -0.04 0.04 -0.11 0.13 -0.15 0.02 67 68 69 A A A Frequencies -- 1484.7689 1491.5110 1495.1408 Red. masses -- 1.0542 1.0538 1.0524 Frc consts -- 1.3693 1.3812 1.3861 IR Inten -- 0.7519 2.1028 0.9191 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 -0.03 -0.02 0.01 0.01 -0.01 0.01 0.00 -0.01 5 6 -0.02 0.03 -0.02 0.01 0.01 0.00 0.02 0.01 0.01 6 6 0.00 0.00 0.02 -0.03 -0.01 0.00 -0.03 -0.01 0.00 7 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.03 -0.02 0.03 0.00 0.02 -0.04 0.00 9 6 0.01 0.01 -0.01 0.02 0.00 0.00 0.00 0.01 -0.01 10 6 -0.01 -0.01 -0.01 0.02 0.00 0.00 0.00 0.01 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.20 0.26 0.19 -0.03 0.04 -0.04 -0.05 0.06 -0.02 19 1 -0.20 -0.10 -0.04 -0.08 -0.02 0.08 -0.10 -0.03 0.08 20 1 0.19 0.18 0.05 0.01 -0.10 0.03 0.03 -0.09 0.03 21 1 0.22 0.10 -0.04 -0.08 -0.03 -0.11 -0.17 -0.06 -0.18 22 1 0.20 -0.26 0.23 -0.02 0.03 0.06 -0.07 0.09 0.07 23 1 -0.20 -0.19 0.06 0.00 -0.14 -0.02 0.03 -0.20 -0.04 24 1 0.01 -0.01 -0.19 -0.12 0.17 0.00 -0.11 0.16 0.00 25 1 -0.10 -0.09 -0.03 0.29 -0.02 0.22 0.28 -0.03 0.22 26 1 0.08 0.09 -0.01 0.29 -0.04 -0.19 0.29 -0.05 -0.20 27 1 -0.19 0.11 -0.03 0.05 -0.31 0.23 -0.05 0.34 -0.25 28 1 0.00 0.00 -0.33 0.14 0.17 0.00 -0.15 -0.18 -0.01 29 1 0.19 -0.10 -0.03 0.05 -0.31 -0.23 -0.03 0.33 0.25 30 1 -0.11 0.07 0.02 -0.27 0.00 -0.01 0.03 0.10 0.05 31 1 -0.10 -0.14 0.10 -0.03 -0.03 0.17 -0.10 -0.13 0.04 32 1 0.08 -0.10 -0.02 -0.02 0.06 -0.16 0.10 -0.14 0.09 33 1 0.12 -0.06 0.02 -0.27 0.00 0.01 -0.02 0.09 -0.04 34 1 0.10 0.14 0.11 -0.03 -0.04 -0.17 -0.09 -0.13 -0.06 35 1 -0.08 0.09 -0.03 -0.02 0.06 0.16 0.09 -0.12 -0.05 70 71 72 A A A Frequencies -- 1495.5346 1496.6189 1498.1668 Red. masses -- 1.0522 1.0523 1.0513 Frc consts -- 1.3865 1.3888 1.3902 IR Inten -- 8.0617 1.3134 30.1633 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 -0.02 0.01 -0.02 -0.03 0.01 0.01 0.00 -0.01 5 6 0.01 0.02 0.01 0.02 0.02 0.01 -0.01 0.00 -0.01 6 6 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.02 7 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 8 6 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.03 9 6 0.03 0.00 0.00 -0.03 0.00 0.00 -0.01 0.02 -0.02 10 6 -0.03 0.00 0.00 0.02 0.00 -0.01 0.01 -0.02 -0.02 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 -0.04 0.14 0.06 -0.07 0.18 -0.09 0.12 0.04 19 1 0.16 0.04 -0.21 0.23 0.06 -0.29 -0.13 -0.05 0.03 20 1 0.01 0.27 -0.05 0.00 0.36 -0.08 0.07 0.00 0.03 21 1 -0.15 -0.05 -0.22 -0.21 -0.08 -0.27 0.11 0.04 0.04 22 1 -0.04 0.05 0.14 -0.07 0.09 0.16 0.07 -0.09 0.02 23 1 -0.01 -0.28 -0.03 0.01 -0.34 -0.05 -0.05 0.03 0.02 24 1 0.00 -0.01 0.10 0.02 -0.02 0.10 -0.01 0.01 0.27 25 1 0.02 0.05 -0.01 0.00 0.05 -0.03 0.12 0.13 0.02 26 1 -0.06 -0.04 0.02 -0.09 -0.04 0.04 -0.13 -0.12 0.03 27 1 0.16 -0.09 0.03 -0.08 0.01 0.02 0.23 -0.12 0.03 28 1 0.00 0.00 0.28 0.02 0.02 -0.15 0.00 0.00 0.39 29 1 -0.16 0.08 0.02 0.09 -0.09 -0.04 -0.23 0.12 0.04 30 1 -0.35 -0.03 -0.03 0.30 0.01 0.02 0.10 0.15 0.08 31 1 -0.03 -0.04 0.21 0.04 0.05 -0.18 -0.17 -0.22 0.01 32 1 -0.04 0.08 -0.24 0.02 -0.05 0.20 0.19 -0.26 0.16 33 1 0.37 0.02 -0.03 -0.27 -0.05 0.04 -0.11 -0.15 0.08 34 1 0.05 0.06 0.22 0.00 0.00 -0.15 0.16 0.22 0.00 35 1 0.02 -0.06 -0.24 -0.05 0.09 0.20 -0.19 0.25 0.17 73 74 75 A A A Frequencies -- 1498.5365 1501.6811 1504.9832 Red. masses -- 1.0492 1.0504 1.0515 Frc consts -- 1.3882 1.3956 1.4032 IR Inten -- 22.7900 8.6434 5.5103 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 0.03 0.02 -0.01 -0.01 0.01 0.01 -0.01 -0.01 5 6 -0.02 0.03 -0.02 -0.01 -0.01 0.00 -0.01 0.00 -0.01 6 6 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 -0.05 7 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 9 6 0.00 0.00 0.00 0.02 0.03 -0.02 0.00 -0.02 0.01 10 6 0.00 0.00 0.00 0.02 0.03 0.02 0.00 0.02 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.27 -0.35 -0.26 0.02 -0.03 0.09 -0.10 0.13 0.05 19 1 0.29 0.14 0.04 0.10 0.02 -0.13 -0.14 -0.06 0.02 20 1 -0.27 -0.23 -0.09 0.00 0.17 -0.04 0.08 0.03 0.04 21 1 0.28 0.13 -0.05 0.07 0.02 0.11 0.15 0.06 0.04 22 1 0.25 -0.32 0.30 0.02 -0.02 -0.07 0.10 -0.14 0.06 23 1 -0.27 -0.23 0.08 0.01 0.14 0.02 -0.09 0.00 0.04 24 1 -0.02 0.02 0.02 0.06 -0.09 0.00 -0.02 0.02 0.58 25 1 0.04 0.02 0.02 -0.15 0.00 -0.11 0.26 0.28 0.05 26 1 0.02 0.00 -0.02 -0.15 0.01 0.10 -0.27 -0.27 0.06 27 1 0.00 0.03 -0.03 0.01 -0.01 0.01 -0.09 0.07 -0.03 28 1 -0.02 -0.02 0.01 0.01 0.01 0.00 -0.01 -0.01 -0.15 29 1 -0.01 0.04 0.03 0.01 -0.01 -0.01 0.08 -0.02 0.00 30 1 0.00 0.02 0.01 -0.25 0.17 0.07 -0.02 -0.09 -0.04 31 1 -0.02 -0.03 0.01 -0.24 -0.32 0.22 0.12 0.16 -0.02 32 1 0.02 -0.03 0.01 0.20 -0.23 -0.05 -0.13 0.17 -0.07 33 1 -0.03 0.00 0.00 -0.25 0.17 -0.07 -0.01 0.08 -0.04 34 1 -0.01 -0.01 -0.02 -0.24 -0.33 -0.22 -0.11 -0.15 -0.04 35 1 0.00 0.00 0.02 0.20 -0.24 0.04 0.12 -0.15 -0.05 76 77 78 A A A Frequencies -- 1511.2882 1516.4358 1848.4909 Red. masses -- 1.0467 1.0467 13.2257 Frc consts -- 1.4085 1.4181 26.6258 IR Inten -- 13.4095 26.5090 1069.0805 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 3 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 0.02 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 5 6 0.02 0.02 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 6 6 0.02 0.01 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 7 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.01 0.02 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 9 6 -0.02 0.01 -0.01 -0.02 0.01 -0.01 0.00 0.00 0.00 10 6 -0.02 0.01 0.01 -0.02 0.01 0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 12 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.24 -0.28 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.34 0.39 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.45 -0.44 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 0.31 0.00 18 1 -0.06 0.07 -0.16 0.05 -0.06 0.12 -0.01 0.01 -0.01 19 1 -0.20 -0.05 0.25 0.15 0.04 -0.19 -0.02 -0.01 -0.02 20 1 0.00 -0.31 0.07 -0.01 0.23 -0.05 0.00 0.01 0.00 21 1 -0.17 -0.06 -0.23 0.14 0.05 0.18 -0.02 -0.01 0.02 22 1 -0.06 0.07 0.14 0.05 -0.07 -0.10 -0.02 0.01 0.01 23 1 0.00 -0.28 -0.04 -0.02 0.21 0.04 0.00 0.01 0.00 24 1 0.07 -0.10 0.04 -0.10 0.15 0.01 0.00 0.00 0.00 25 1 -0.14 0.02 -0.11 0.25 -0.02 0.19 0.00 0.00 0.00 26 1 -0.17 0.00 0.11 0.25 -0.05 -0.17 0.00 0.00 0.00 27 1 0.02 -0.19 0.14 0.02 -0.16 0.12 -0.02 0.04 -0.02 28 1 0.09 0.11 0.00 0.08 0.09 0.00 -0.03 -0.02 0.00 29 1 0.02 -0.19 -0.14 0.02 -0.16 -0.12 -0.02 0.04 0.02 30 1 0.20 0.10 0.06 0.29 0.08 0.06 0.00 0.00 0.00 31 1 -0.08 -0.11 -0.10 -0.04 -0.05 -0.15 0.00 0.00 0.00 32 1 0.12 -0.17 0.19 0.09 -0.14 0.24 0.00 0.00 0.00 33 1 0.21 0.10 -0.06 0.30 0.09 -0.06 0.00 0.00 0.00 34 1 -0.09 -0.12 0.10 -0.04 -0.05 0.15 0.00 0.00 0.00 35 1 0.13 -0.19 -0.20 0.09 -0.15 -0.25 0.00 0.00 0.00 79 80 81 A A A Frequencies -- 1850.6808 1869.9397 1960.4240 Red. masses -- 13.2225 13.2058 13.1852 Frc consts -- 26.6825 27.2062 29.8563 IR Inten -- 1960.9668 665.5974 322.0545 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.01 -0.01 -0.41 -0.01 0.00 0.25 -0.01 0.01 0.31 3 15 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 15 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 0.01 0.57 0.01 -0.01 -0.36 0.01 -0.01 -0.46 12 8 0.00 0.00 0.00 0.24 0.27 0.00 -0.16 -0.19 0.00 13 6 0.00 0.00 0.00 -0.34 -0.39 0.00 0.24 0.28 0.00 14 6 0.01 -0.01 0.57 0.01 -0.01 0.35 0.01 -0.01 0.46 15 8 -0.01 0.01 -0.42 0.00 0.00 -0.25 0.00 0.01 -0.31 16 6 0.00 0.00 0.00 0.28 -0.27 0.00 -0.26 0.24 0.00 17 8 0.00 0.00 0.00 -0.19 0.19 0.00 0.17 -0.16 0.00 18 1 -0.01 0.00 -0.03 0.00 0.01 0.01 0.01 0.00 0.03 19 1 -0.02 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 20 1 -0.03 -0.04 0.00 0.01 0.02 0.00 0.00 0.01 -0.01 21 1 0.01 0.01 0.02 -0.01 0.00 0.01 0.00 0.00 0.01 22 1 0.01 0.00 -0.03 -0.01 0.01 -0.01 0.01 -0.01 -0.03 23 1 0.03 0.04 0.00 0.01 0.02 0.00 0.00 0.01 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 25 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 26 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 27 1 -0.01 0.00 0.00 0.01 -0.04 0.02 0.00 0.01 0.00 28 1 0.00 0.00 0.00 0.02 0.02 0.00 -0.02 -0.02 0.00 29 1 0.01 0.00 0.00 0.01 -0.04 -0.02 0.00 0.01 0.00 30 1 0.04 -0.02 -0.01 -0.02 0.01 0.00 -0.01 0.00 0.00 31 1 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.01 0.02 32 1 0.01 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 33 1 -0.04 0.02 -0.01 -0.02 0.01 0.00 -0.01 0.00 0.00 34 1 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.01 -0.02 35 1 -0.01 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.01 82 83 84 A A A Frequencies -- 3054.4860 3056.3881 3056.5846 Red. masses -- 1.0322 1.0326 1.0327 Frc consts -- 5.6741 5.6834 5.6844 IR Inten -- 7.3499 12.7935 12.1957 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.03 6 6 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.01 0.01 -0.01 0.03 0.03 0.00 0.00 0.00 10 6 0.00 0.01 -0.01 0.01 -0.02 0.02 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.05 -0.04 0.01 0.04 0.03 -0.01 0.28 0.24 -0.04 19 1 -0.02 0.05 0.00 0.01 -0.04 0.00 0.10 -0.27 0.01 20 1 0.03 -0.01 -0.05 -0.02 0.01 0.03 -0.16 0.06 0.24 21 1 -0.02 0.05 0.00 0.01 -0.02 0.00 -0.14 0.40 -0.02 22 1 -0.05 -0.04 -0.01 0.02 0.02 0.00 -0.42 -0.37 -0.06 23 1 0.03 -0.01 0.05 -0.01 0.00 -0.02 0.22 -0.06 0.37 24 1 0.54 0.29 0.01 -0.06 -0.03 0.00 -0.01 0.00 0.00 25 1 -0.28 0.13 0.40 0.03 -0.01 -0.04 0.01 0.00 -0.01 26 1 -0.25 0.10 -0.43 0.03 -0.01 0.05 0.00 0.00 0.00 27 1 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 28 1 -0.01 0.01 0.00 -0.02 0.03 0.00 0.00 0.00 0.00 29 1 0.00 -0.01 0.01 0.00 -0.02 0.02 0.00 0.00 0.00 30 1 0.00 0.07 -0.11 0.01 0.24 -0.36 0.00 -0.01 0.01 31 1 0.14 -0.09 0.02 0.45 -0.30 0.06 -0.02 0.01 0.00 32 1 -0.11 -0.08 0.00 -0.35 -0.25 0.00 0.01 0.01 0.00 33 1 0.00 0.05 0.07 -0.01 -0.16 -0.24 0.00 -0.01 -0.02 34 1 0.09 -0.06 -0.01 -0.31 0.20 0.04 -0.02 0.01 0.00 35 1 -0.08 -0.05 0.00 0.24 0.17 0.00 0.02 0.01 0.00 85 86 87 A A A Frequencies -- 3057.0081 3057.2846 3057.8982 Red. masses -- 1.0327 1.0328 1.0328 Frc consts -- 5.6864 5.6877 5.6901 IR Inten -- 18.3087 44.1422 33.7162 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 0.00 -0.02 0.02 0.00 0.02 -0.01 0.00 -0.01 5 6 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 7 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.01 0.00 0.00 0.03 0.00 0.00 0.03 0.01 0.00 9 6 0.00 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 10 6 -0.01 0.02 -0.02 0.00 0.01 -0.01 0.01 -0.01 0.02 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.30 0.26 -0.04 -0.27 -0.23 0.04 0.09 0.08 -0.01 19 1 0.10 -0.29 0.01 -0.09 0.26 -0.01 0.03 -0.09 0.00 20 1 -0.17 0.06 0.26 0.15 -0.06 -0.23 -0.05 0.02 0.08 21 1 0.06 -0.17 0.01 -0.07 0.18 -0.01 0.03 -0.07 0.00 22 1 0.18 0.16 0.03 -0.19 -0.17 -0.03 0.08 0.07 0.01 23 1 -0.09 0.03 -0.16 0.10 -0.03 0.17 -0.04 0.01 -0.07 24 1 -0.05 -0.03 0.00 -0.13 -0.07 0.00 0.12 0.06 0.00 25 1 0.02 -0.01 -0.03 0.07 -0.03 -0.10 -0.06 0.03 0.08 26 1 0.02 -0.01 0.03 0.06 -0.02 0.10 -0.05 0.02 -0.09 27 1 -0.01 -0.09 -0.13 -0.02 -0.18 -0.25 -0.03 -0.22 -0.31 28 1 -0.14 0.15 0.00 -0.28 0.30 0.00 -0.35 0.37 0.00 29 1 -0.01 -0.09 0.13 -0.02 -0.17 0.25 -0.03 -0.22 0.31 30 1 0.00 0.09 -0.13 0.00 0.07 -0.10 -0.01 -0.11 0.16 31 1 0.16 -0.11 0.02 0.13 -0.08 0.02 -0.20 0.14 -0.02 32 1 -0.12 -0.08 0.00 -0.10 -0.07 0.00 0.16 0.11 0.00 33 1 0.01 0.17 0.25 0.01 0.10 0.15 -0.01 -0.14 -0.20 34 1 0.32 -0.21 -0.04 0.18 -0.12 -0.02 -0.26 0.17 0.03 35 1 -0.24 -0.17 0.00 -0.14 -0.10 0.00 0.20 0.14 0.00 88 89 90 A A A Frequencies -- 3156.3046 3158.8637 3160.2069 Red. masses -- 1.1016 1.1018 1.1016 Frc consts -- 6.4662 6.4775 6.4818 IR Inten -- 18.5993 0.2120 9.6977 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 0.01 0.01 0.01 0.00 0.00 0.00 0.02 0.02 0.01 6 6 -0.09 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 7 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 0.00 9 6 -0.01 0.00 0.00 -0.06 0.02 -0.03 0.04 -0.02 0.02 10 6 -0.01 0.00 0.00 0.05 -0.02 -0.02 0.05 -0.02 -0.03 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.09 -0.08 0.01 0.01 0.01 0.00 0.05 0.04 -0.01 19 1 0.03 -0.06 0.00 0.00 0.01 0.00 -0.02 0.04 0.00 20 1 -0.04 0.02 0.07 0.01 0.00 -0.01 0.02 -0.01 -0.04 21 1 0.03 -0.06 0.00 0.00 0.00 0.00 0.05 -0.10 0.01 22 1 -0.09 -0.08 -0.01 -0.01 -0.01 0.00 -0.15 -0.13 -0.02 23 1 -0.05 0.02 -0.08 0.00 0.00 0.00 -0.07 0.03 -0.14 24 1 0.62 0.36 0.01 -0.01 -0.01 0.00 0.10 0.06 0.00 25 1 0.22 -0.12 -0.35 0.03 -0.02 -0.05 0.03 -0.02 -0.06 26 1 0.21 -0.10 0.39 -0.04 0.02 -0.07 0.04 -0.02 0.07 27 1 0.00 0.01 0.02 0.00 0.00 0.01 -0.03 -0.11 -0.17 28 1 -0.02 0.03 0.00 -0.01 0.01 0.00 0.21 -0.22 0.00 29 1 0.00 0.01 -0.02 0.00 0.01 -0.01 -0.02 -0.11 0.17 30 1 -0.01 -0.01 0.02 -0.03 -0.17 0.27 0.02 0.14 -0.22 31 1 0.09 -0.06 0.01 0.45 -0.31 0.05 -0.33 0.22 -0.03 32 1 0.08 0.06 0.00 0.31 0.24 0.00 -0.20 -0.16 0.00 33 1 0.00 -0.01 -0.02 0.03 0.15 0.25 0.03 0.17 0.28 34 1 0.08 -0.06 -0.01 -0.39 0.26 0.04 -0.39 0.26 0.04 35 1 0.08 0.06 0.00 -0.26 -0.20 0.00 -0.22 -0.18 0.00 91 92 93 A A A Frequencies -- 3160.2507 3162.2895 3163.5572 Red. masses -- 1.1020 1.1011 1.1010 Frc consts -- 6.4843 6.4877 6.4922 IR Inten -- 1.0738 41.4050 32.0881 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 -0.04 0.03 0.04 0.04 -0.03 0.00 0.00 0.00 5 6 0.04 0.04 0.03 0.03 0.04 0.03 0.00 0.00 0.00 6 6 0.01 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 7 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.03 -0.08 0.00 9 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.02 -0.01 0.01 10 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.03 -0.01 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.37 0.31 -0.04 -0.40 -0.34 0.04 0.04 0.03 0.00 19 1 -0.11 0.26 -0.01 0.12 -0.27 0.01 -0.01 0.03 0.00 20 1 0.18 -0.09 -0.29 -0.20 0.09 0.32 0.02 -0.01 -0.03 21 1 0.12 -0.26 0.01 0.10 -0.23 0.01 -0.01 0.02 0.00 22 1 -0.38 -0.33 -0.04 -0.35 -0.30 -0.04 0.03 0.03 0.00 23 1 -0.17 0.07 -0.32 -0.16 0.06 -0.31 0.02 -0.01 0.03 24 1 -0.04 -0.02 0.00 -0.16 -0.09 0.00 0.04 0.02 0.00 25 1 -0.03 0.01 0.04 -0.06 0.03 0.09 0.01 -0.01 -0.02 26 1 -0.01 0.00 -0.01 -0.06 0.03 -0.10 0.02 -0.01 0.03 27 1 0.01 0.03 0.05 0.01 0.03 0.05 0.05 0.23 0.36 28 1 -0.06 0.06 0.00 -0.06 0.06 0.00 -0.45 0.45 0.00 29 1 0.01 0.03 -0.05 0.01 0.03 -0.05 0.05 0.23 -0.36 30 1 -0.01 -0.04 0.06 0.00 -0.01 0.02 0.01 0.07 -0.11 31 1 0.08 -0.05 0.01 0.01 -0.01 0.00 -0.18 0.13 -0.02 32 1 0.05 0.04 0.00 0.00 0.00 0.00 -0.12 -0.10 0.00 33 1 -0.01 -0.05 -0.08 0.00 -0.01 -0.02 0.01 0.08 0.13 34 1 0.12 -0.08 -0.01 0.01 -0.01 0.00 -0.20 0.14 0.02 35 1 0.07 0.06 0.00 0.00 0.00 0.00 -0.12 -0.10 0.00 94 95 96 A A A Frequencies -- 3170.4241 3173.6318 3174.4807 Red. masses -- 1.1015 1.1011 1.1013 Frc consts -- 6.5232 6.5339 6.5390 IR Inten -- 9.9851 1.4505 9.6529 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.02 -0.03 -0.01 0.03 -0.04 -0.02 5 6 0.00 0.01 0.00 -0.01 0.02 -0.01 -0.02 0.03 -0.02 6 6 0.00 0.00 0.08 0.00 0.00 0.03 0.01 0.00 -0.02 7 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 9 6 -0.01 -0.03 0.02 0.03 0.05 -0.03 -0.02 -0.03 0.02 10 6 0.01 0.02 0.02 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.01 0.00 0.02 0.01 -0.01 0.03 0.01 -0.01 19 1 -0.03 0.08 -0.01 -0.10 0.26 -0.02 -0.15 0.41 -0.03 20 1 -0.03 0.01 0.05 -0.13 0.04 0.20 -0.21 0.07 0.33 21 1 0.03 -0.08 0.00 0.08 -0.21 0.00 0.13 -0.35 0.00 22 1 -0.01 -0.01 0.00 -0.02 -0.01 -0.01 -0.03 -0.01 -0.01 23 1 0.03 -0.01 0.05 0.09 -0.02 0.16 0.16 -0.04 0.29 24 1 0.00 0.00 0.02 0.02 0.01 0.01 -0.03 -0.02 -0.01 25 1 0.33 -0.17 -0.46 0.16 -0.08 -0.22 -0.12 0.06 0.17 26 1 -0.30 0.13 -0.48 -0.13 0.06 -0.21 0.08 -0.04 0.13 27 1 0.00 0.03 0.04 -0.01 -0.06 -0.08 0.00 0.01 0.02 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 -0.02 0.03 0.01 0.05 -0.07 0.00 -0.01 0.01 30 1 0.01 0.17 -0.29 -0.01 -0.27 0.44 0.01 0.17 -0.28 31 1 -0.06 0.03 0.00 0.02 0.00 -0.01 0.00 -0.01 0.01 32 1 0.19 0.14 0.01 -0.41 -0.30 -0.02 0.28 0.20 0.01 33 1 -0.01 -0.13 -0.21 0.00 0.10 0.16 0.00 0.11 0.18 34 1 0.04 -0.02 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 35 1 -0.15 -0.11 0.01 0.16 0.12 -0.01 0.17 0.12 -0.01 97 98 99 A A A Frequencies -- 3174.6939 3175.4452 3177.7316 Red. masses -- 1.1011 1.1015 1.1014 Frc consts -- 6.5387 6.5440 6.5530 IR Inten -- 9.3294 8.4470 5.6477 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 -0.03 -0.02 0.03 -0.04 -0.02 0.00 0.00 0.00 5 6 -0.01 0.01 -0.01 0.03 -0.05 0.04 0.00 0.00 0.00 6 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.09 9 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 10 6 0.04 0.05 0.04 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.01 -0.01 0.04 0.01 -0.01 0.00 0.00 0.00 19 1 -0.10 0.26 -0.02 -0.16 0.42 -0.04 0.00 0.00 0.00 20 1 -0.13 0.05 0.21 -0.20 0.07 0.32 0.00 0.00 0.00 21 1 0.03 -0.09 0.00 -0.21 0.56 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.05 0.02 0.01 0.00 0.00 0.00 23 1 0.04 -0.01 0.08 -0.24 0.06 -0.44 0.00 0.00 0.00 24 1 0.03 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 25 1 -0.09 0.04 0.12 0.01 0.00 -0.01 0.01 -0.01 -0.02 26 1 0.11 -0.05 0.18 -0.02 0.01 -0.03 -0.01 0.01 -0.02 27 1 0.01 0.04 0.05 0.00 0.00 -0.01 0.07 0.41 0.55 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 29 1 -0.01 -0.05 0.06 0.00 0.01 -0.01 -0.07 -0.41 0.55 30 1 0.00 -0.09 0.14 0.00 0.02 -0.03 0.00 -0.04 0.07 31 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.13 -0.09 -0.01 0.03 0.02 0.00 -0.06 -0.04 0.00 33 1 -0.01 -0.30 -0.49 0.00 0.04 0.06 0.00 0.05 0.09 34 1 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 35 1 -0.49 -0.36 0.03 0.07 0.05 0.00 0.08 0.05 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 42 and mass 97.90550 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 15 and mass 30.97376 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 15 and mass 30.97376 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Molecular mass: 361.97354 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 5143.517316125.319507151.93110 X 1.00000 0.00060 0.00014 Y -0.00060 1.00000 -0.00004 Z -0.00014 0.00004 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) 0.01684 0.01414 0.01211 Rotational constants (GHZ): 0.35088 0.29464 0.25234 1 imaginary frequencies ignored. Zero-point vibrational energy 693236.3 (Joules/Mol) 165.68744 (Kcal/Mol) Warning -- explicit consideration of 39 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 46.71 75.18 76.83 79.60 95.16 (Kelvin) 109.68 119.01 120.35 131.67 131.85 195.43 199.22 208.49 213.04 215.74 231.87 249.87 251.38 265.41 268.04 273.44 277.35 354.24 356.18 357.44 361.61 444.08 454.68 570.94 575.01 604.30 616.11 658.19 679.75 695.67 781.93 807.03 848.81 873.54 910.27 911.23 912.90 994.05 998.77 999.71 1002.80 1239.14 1240.40 1314.82 1315.29 1320.74 1325.46 1450.53 1451.63 1453.88 1455.64 1465.85 1477.51 1961.27 1965.50 1967.96 1971.00 2000.19 2002.76 2133.14 2136.25 2145.95 2151.17 2151.74 2153.30 2155.53 2156.06 2160.58 2165.33 2174.40 2181.81 2659.56 2662.71 2690.42 2820.61 4394.72 4397.46 4397.74 4398.35 4398.75 4399.63 4541.21 4544.89 4546.83 4546.89 4549.82 4551.65 4561.53 4566.14 4567.36 4567.67 4568.75 4572.04 Zero-point correction= 0.264040 (Hartree/Particle) Thermal correction to Energy= 0.289200 Thermal correction to Enthalpy= 0.290144 Thermal correction to Gibbs Free Energy= 0.208471 Sum of electronic and zero-point Energies= -773.096194 Sum of electronic and thermal Energies= -773.071033 Sum of electronic and thermal Enthalpies= -773.070089 Sum of electronic and thermal Free Energies= -773.151762 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 181.476 85.790 171.895 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.553 Rotational 0.889 2.981 33.777 Vibrational 179.698 79.828 94.566 Vibration 1 0.594 1.983 5.673 Vibration 2 0.596 1.977 4.730 Vibration 3 0.596 1.976 4.687 Vibration 4 0.596 1.975 4.617 Vibration 5 0.598 1.970 4.265 Vibration 6 0.599 1.965 3.986 Vibration 7 0.600 1.961 3.825 Vibration 8 0.601 1.960 3.803 Vibration 9 0.602 1.955 3.627 Vibration 10 0.602 1.955 3.625 Vibration 11 0.614 1.918 2.862 Vibration 12 0.614 1.915 2.825 Vibration 13 0.616 1.908 2.738 Vibration 14 0.617 1.905 2.697 Vibration 15 0.618 1.903 2.673 Vibration 16 0.622 1.890 2.536 Vibration 17 0.627 1.875 2.395 Vibration 18 0.627 1.874 2.384 Vibration 19 0.631 1.861 2.283 Vibration 20 0.632 1.859 2.264 Vibration 21 0.633 1.854 2.227 Vibration 22 0.635 1.850 2.201 Vibration 23 0.661 1.769 1.758 Vibration 24 0.661 1.767 1.748 Vibration 25 0.662 1.765 1.742 Vibration 26 0.663 1.761 1.721 Vibration 27 0.698 1.657 1.370 Vibration 28 0.703 1.643 1.331 Vibration 29 0.763 1.477 0.974 Vibration 30 0.766 1.471 0.964 Vibration 31 0.783 1.427 0.892 Vibration 32 0.790 1.409 0.865 Vibration 33 0.816 1.344 0.774 Vibration 34 0.829 1.311 0.731 Vibration 35 0.840 1.287 0.701 Vibration 36 0.899 1.154 0.558 Vibration 37 0.917 1.116 0.522 Vibration 38 0.947 1.053 0.467 Vibration 39 0.966 1.017 0.438 Q Log10(Q) Ln(Q) Total Bot 0.128847D-95 -95.889924 -220.794710 Total V=0 0.362807D+26 25.559676 58.853329 Vib (Bot) 0.885835-111 -111.052647 -255.708170 Vib (Bot) 1 0.637593D+01 0.804544 1.852530 Vib (Bot) 2 0.395549D+01 0.597201 1.375106 Vib (Bot) 3 0.386973D+01 0.587681 1.353185 Vib (Bot) 4 0.373457D+01 0.572240 1.317632 Vib (Bot) 5 0.311985D+01 0.494134 1.137785 Vib (Bot) 6 0.270317D+01 0.431873 0.994424 Vib (Bot) 7 0.248870D+01 0.395972 0.911759 Vib (Bot) 8 0.246059D+01 0.391038 0.900399 Vib (Bot) 9 0.224610D+01 0.351430 0.809197 Vib (Bot) 10 0.224296D+01 0.350821 0.807796 Vib (Bot) 11 0.149863D+01 0.175694 0.404550 Vib (Bot) 12 0.146910D+01 0.167051 0.384650 Vib (Bot) 13 0.140135D+01 0.146547 0.337437 Vib (Bot) 14 0.137016D+01 0.136771 0.314926 Vib (Bot) 15 0.135229D+01 0.131069 0.301798 Vib (Bot) 16 0.125403D+01 0.098307 0.226360 Vib (Bot) 17 0.115899D+01 0.064081 0.147553 Vib (Bot) 18 0.115164D+01 0.061318 0.141191 Vib (Bot) 19 0.108710D+01 0.036269 0.083513 Vib (Bot) 20 0.107573D+01 0.031702 0.072997 Vib (Bot) 21 0.105305D+01 0.022450 0.051693 Vib (Bot) 22 0.103721D+01 0.015866 0.036533 Vib (Bot) 23 0.794119D+00 -0.100114 -0.230521 Vib (Bot) 24 0.789308D+00 -0.102753 -0.236599 Vib (Bot) 25 0.786187D+00 -0.104474 -0.240560 Vib (Bot) 26 0.776068D+00 -0.110100 -0.253515 Vib (Bot) 27 0.613122D+00 -0.212453 -0.489192 Vib (Bot) 28 0.596247D+00 -0.224574 -0.517100 Vib (Bot) 29 0.450200D+00 -0.346594 -0.798062 Vib (Bot) 30 0.446093D+00 -0.350574 -0.807227 Vib (Bot) 31 0.418056D+00 -0.378766 -0.872141 Vib (Bot) 32 0.407462D+00 -0.389913 -0.897809 Vib (Bot) 33 0.372580D+00 -0.428780 -0.987302 Vib (Bot) 34 0.356279D+00 -0.448210 -1.032041 Vib (Bot) 35 0.344853D+00 -0.462366 -1.064636 Vib (Bot) 36 0.290569D+00 -0.536751 -1.235915 Vib (Bot) 37 0.276840D+00 -0.557771 -1.284316 Vib (Bot) 38 0.255717D+00 -0.592241 -1.363685 Vib (Bot) 39 0.244132D+00 -0.612375 -1.410045 Vib (V=0) 0.249432D+11 10.396953 23.939869 Vib (V=0) 1 0.689551D+01 0.838566 1.930870 Vib (V=0) 2 0.448697D+01 0.651953 1.501178 Vib (V=0) 3 0.440190D+01 0.643640 1.482036 Vib (V=0) 4 0.426789D+01 0.630213 1.451120 Vib (V=0) 5 0.365966D+01 0.563441 1.297371 Vib (V=0) 6 0.324902D+01 0.511752 1.178354 Vib (V=0) 7 0.303843D+01 0.482649 1.111340 Vib (V=0) 8 0.301087D+01 0.478692 1.102230 Vib (V=0) 9 0.280108D+01 0.447326 1.030006 Vib (V=0) 10 0.279801D+01 0.446850 1.028910 Vib (V=0) 11 0.207984D+01 0.318029 0.732290 Vib (V=0) 12 0.205186D+01 0.312147 0.718744 Vib (V=0) 13 0.198788D+01 0.298390 0.687069 Vib (V=0) 14 0.195854D+01 0.291932 0.672198 Vib (V=0) 15 0.194176D+01 0.288196 0.663597 Vib (V=0) 16 0.185003D+01 0.267179 0.615203 Vib (V=0) 17 0.176225D+01 0.246067 0.566590 Vib (V=0) 18 0.175550D+01 0.244401 0.562755 Vib (V=0) 19 0.169657D+01 0.229572 0.528610 Vib (V=0) 20 0.168625D+01 0.226922 0.522507 Vib (V=0) 21 0.166573D+01 0.221604 0.510262 Vib (V=0) 22 0.165143D+01 0.217861 0.501644 Vib (V=0) 23 0.143842D+01 0.157885 0.363543 Vib (V=0) 24 0.143435D+01 0.156655 0.360711 Vib (V=0) 25 0.143171D+01 0.155856 0.358872 Vib (V=0) 26 0.142319D+01 0.153263 0.352902 Vib (V=0) 27 0.129115D+01 0.110977 0.255533 Vib (V=0) 28 0.127815D+01 0.106580 0.245410 Vib (V=0) 29 0.117282D+01 0.069230 0.159407 Vib (V=0) 30 0.117007D+01 0.068213 0.157067 Vib (V=0) 31 0.115174D+01 0.061356 0.141277 Vib (V=0) 32 0.114500D+01 0.058805 0.135405 Vib (V=0) 33 0.112355D+01 0.050593 0.116494 Vib (V=0) 34 0.111395D+01 0.046866 0.107912 Vib (V=0) 35 0.110739D+01 0.044301 0.102007 Vib (V=0) 36 0.107830D+01 0.032739 0.075385 Vib (V=0) 37 0.107152D+01 0.030002 0.069082 Vib (V=0) 38 0.106160D+01 0.025960 0.059774 Vib (V=0) 39 0.105642D+01 0.023836 0.054884 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.270689D+09 8.432470 19.416481 Rotational 0.537344D+07 6.730253 15.496979 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.000122013 -0.000033672 -0.000012022 2 8 -0.000009103 -0.000008064 0.000001745 3 15 -0.000143909 -0.000143145 0.000010551 4 6 -0.000036012 0.000064636 -0.000032431 5 6 -0.000020209 -0.000006928 0.000037789 6 6 -0.000051879 -0.000018819 -0.000041111 7 15 -0.000032759 -0.000040294 0.000005870 8 6 0.000027920 -0.000003582 0.000000645 9 6 0.000054986 -0.000005019 0.000037118 10 6 0.000059025 -0.000002097 -0.000034436 11 6 0.000008552 0.000154829 -0.000018877 12 8 0.000006242 -0.000025946 0.000010695 13 6 0.000015351 -0.000034956 -0.000005776 14 6 0.000002219 0.000106273 0.000045949 15 8 0.000001757 0.000009006 -0.000006542 16 6 0.000003731 -0.000030893 0.000003077 17 8 0.000018268 -0.000005493 -0.000009303 18 1 0.000031816 -0.000039107 0.000032730 19 1 0.000010660 -0.000006319 -0.000003941 20 1 0.000021641 -0.000018455 0.000002299 21 1 -0.000009678 0.000015362 0.000025523 22 1 0.000020224 -0.000002422 -0.000027272 23 1 0.000013110 0.000010498 -0.000028374 24 1 0.000066407 0.000042860 0.000004365 25 1 0.000031211 0.000019238 -0.000032379 26 1 0.000114682 0.000071842 0.000030182 27 1 0.000006523 -0.000042935 0.000008622 28 1 0.000011530 0.000039120 0.000001180 29 1 0.000009136 -0.000043360 -0.000014794 30 1 0.000004756 -0.000006615 -0.000013403 31 1 -0.000021155 -0.000012720 -0.000049052 32 1 -0.000037820 0.000036433 0.000023655 33 1 0.000006243 -0.000005181 0.000015089 34 1 -0.000017229 -0.000013815 0.000043803 35 1 -0.000044225 -0.000020258 -0.000011174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154829 RMS 0.000041216 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Mo 2 O 1 -0.000018( 1) 3 P 1 0.000048( 2) 2 0.000034( 35) 4 C 3 0.000010( 3) 1 0.000029( 36) 2 -0.000021( 68) 0 5 C 3 -0.000013( 4) 1 -0.000030( 37) 2 -0.000022( 69) 0 6 C 3 0.000185( 5) 1 0.000339( 38) 2 -0.000027( 70) 0 7 P 1 -0.000122( 6) 3 0.000175( 39) 4 0.000054( 71) 0 8 C 7 -0.000069( 7) 1 -0.000177( 40) 3 -0.000009( 72) 0 9 C 7 0.000005( 8) 1 0.000180( 41) 3 -0.000053( 73) 0 10 C 7 -0.000031( 9) 1 -0.000042( 42) 3 0.000015( 74) 0 11 C 2 0.000019( 10) 1 -0.000042( 43) 3 0.000412( 75) 0 12 O 1 -0.000016( 11) 11 0.000023( 44) 2 -0.000411( 76) 0 13 C 12 0.000011( 12) 1 -0.000153( 45) 11 -0.000506( 77) 0 14 C 1 -0.000034( 13) 13 0.000060( 46) 12 0.000465( 78) 0 15 O 14 0.000007( 14) 1 -0.000017( 47) 13 0.000000( 79) 0 16 C 1 0.000038( 15) 13 0.000113( 48) 12 0.000041( 80) 0 17 O 16 0.000007( 16) 1 0.000041( 49) 13 0.000000( 81) 0 18 H 4 0.000031( 17) 3 0.000102( 50) 1 -0.000030( 82) 0 19 H 4 0.000002( 18) 3 0.000008( 51) 1 0.000024( 83) 0 20 H 4 -0.000012( 19) 3 0.000051( 52) 1 -0.000014( 84) 0 21 H 5 -0.000011( 20) 3 -0.000060( 53) 1 -0.000006( 85) 0 22 H 5 0.000018( 21) 3 0.000053( 54) 1 -0.000026( 86) 0 23 H 5 0.000026( 22) 3 0.000029( 55) 1 0.000029( 87) 0 24 H 6 0.000055( 23) 3 0.000117( 56) 1 -0.000010( 88) 0 25 H 6 -0.000022( 24) 3 0.000090( 57) 1 -0.000006( 89) 0 26 H 6 -0.000011( 25) 3 0.000277( 58) 1 -0.000065( 90) 0 27 H 8 0.000004( 26) 7 -0.000046( 59) 1 0.000074( 91) 0 28 H 8 0.000039( 27) 7 -0.000027( 60) 1 0.000000( 92) 0 29 H 8 0.000000( 28) 7 -0.000050( 61) 1 -0.000078( 93) 0 30 H 9 -0.000011( 29) 7 -0.000019( 62) 1 0.000014( 94) 0 31 H 9 -0.000005( 30) 7 -0.000113( 63) 1 -0.000009( 95) 0 32 H 9 -0.000041( 31) 7 0.000080( 64) 1 0.000025( 96) 0 33 H 10 -0.000014( 32) 7 -0.000016( 65) 1 -0.000013( 97) 0 34 H 10 -0.000005( 33) 7 -0.000100( 66) 1 0.000011( 98) 0 35 H 10 -0.000041( 34) 7 -0.000010( 67) 1 0.000053( 99) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000505885 RMS 0.000115842 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 --- -0.00028 0.00000 0.00000 0.00001 0.00001 Eigenvalues --- 0.00267 0.00296 0.00373 0.00401 0.00449 Eigenvalues --- 0.00458 0.00847 0.04768 0.05367 0.05525 Eigenvalues --- 0.07058 0.07640 0.07827 0.08036 0.08700 Eigenvalues --- 0.09616 0.09650 0.09703 0.09778 0.10057 Eigenvalues --- 0.10178 0.10400 0.10555 0.10657 0.10770 Eigenvalues --- 0.10826 0.10855 0.11457 0.11795 0.12033 Eigenvalues --- 0.13344 0.14795 0.14901 0.15172 0.15204 Eigenvalues --- 0.15292 0.15327 0.16724 0.17085 0.18337 Eigenvalues --- 0.19868 0.25033 0.27680 0.28097 0.28153 Eigenvalues --- 0.28255 0.28837 0.29013 0.29170 0.29460 Eigenvalues --- 0.29507 0.29682 0.30142 0.30270 0.30375 Eigenvalues --- 0.30498 0.30661 0.30727 0.30826 0.30874 Eigenvalues --- 0.35120 0.35605 0.35641 0.35728 0.35744 Eigenvalues --- 0.35765 0.35840 0.35877 0.35962 0.35992 Eigenvalues --- 0.36017 0.36066 0.36138 0.36145 0.36180 Eigenvalues --- 0.36245 0.36261 0.36354 0.36424 0.37318 Eigenvalues --- 0.42032 0.43473 0.44138 0.45550 0.46774 Eigenvalues --- 0.48685 0.52519 0.53943 0.88168 0.89446 Eigenvalues --- 0.92028 0.99409 1.07418 1.16414 Eigenvalue 1 out of range, new value = 0.000280 Eigenvector: 1 B1 -0.00012 B2 0.00567 B3 -0.00033 B4 0.00000 B5 0.00374 B6 -0.00409 B7 -0.00023 B8 -0.00151 B9 0.00011 B10 0.00038 B11 -0.00040 B12 0.00001 B13 0.00018 B14 -0.00046 B15 0.00090 B16 0.00013 B17 -0.00031 B18 -0.00098 B19 0.00072 B20 0.00006 B21 -0.00009 B22 -0.00021 B23 -0.00005 B24 0.00027 B25 -0.00039 B26 0.00000 B27 -0.00001 B28 0.00004 B29 0.00013 B30 0.00003 B31 -0.00145 B32 -0.00013 B33 -0.00013 B34 0.00117 A1 -0.02802 A2 -0.05376 A3 0.03244 A4 0.01451 A5 0.00331 A6 0.00261 A7 0.01109 A8 -0.01550 A9 -0.00277 A10 0.00526 A11 -0.00060 A12 -0.00476 A13 -0.00279 A14 -0.00096 A15 -0.00242 A16 0.00283 A17 0.00145 A18 -0.00896 A19 -0.00133 A20 0.00416 A21 0.00114 A22 0.00081 A23 -0.01057 A24 0.01460 A25 -0.00035 A26 0.00018 A27 0.00025 A28 -0.00001 A29 -0.00045 A30 -0.00363 A31 -0.00013 A32 0.00228 A33 0.00059 D1 0.46913 D2 0.46722 D3 0.53238 D4 0.48471 D5 -0.02069 D6 -0.00678 D7 -0.00955 D8 -0.00480 D9 -0.00812 D10 0.01201 D11 0.00916 D12 -0.00446 D13 0.01313 D14 -0.00002 D15 0.00250 D16 -0.00530 D17 -0.00265 D18 0.09280 D19 0.09405 D20 0.09120 D21 0.04839 D22 0.05903 D23 0.05861 D24 0.01297 D25 0.01297 D26 0.01281 D27 -0.01509 D28 -0.01469 D29 -0.01411 D30 0.00139 D31 0.00356 D32 0.00431 Angle between quadratic step and forces= 87.03 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 6.08563 -0.00002 0.00000 -0.00020 -0.00020 6.08543 B2 5.00369 0.00005 0.00000 0.00060 0.00060 5.00429 B3 3.57232 0.00001 0.00000 -0.00001 -0.00001 3.57231 B4 3.57237 -0.00001 0.00000 -0.00006 -0.00006 3.57230 B5 3.58224 0.00018 0.00000 0.00079 0.00079 3.58303 B6 5.01170 -0.00012 0.00000 -0.00227 -0.00227 5.00943 B7 3.57165 -0.00007 0.00000 -0.00042 -0.00042 3.57123 B8 3.57721 0.00000 0.00000 -0.00003 -0.00003 3.57718 B9 3.57718 -0.00003 0.00000 -0.00021 -0.00021 3.57698 B10 2.24488 0.00002 0.00000 0.00003 0.00003 2.24491 B11 5.99819 -0.00002 0.00000 -0.00012 -0.00012 5.99806 B12 2.25117 0.00001 0.00000 0.00000 0.00000 2.25117 B13 3.84093 -0.00003 0.00000 -0.00036 -0.00036 3.84057 B14 2.24492 0.00001 0.00000 0.00008 0.00008 2.24500 B15 3.74359 0.00004 0.00000 0.00040 0.00040 3.74399 B16 2.25323 0.00001 0.00000 0.00000 0.00000 2.25323 B17 2.07217 0.00003 0.00000 0.00010 0.00010 2.07226 B18 2.06816 0.00000 0.00000 0.00003 0.00003 2.06818 B19 2.06856 -0.00001 0.00000 -0.00003 -0.00003 2.06853 B20 2.06809 -0.00001 0.00000 -0.00003 -0.00003 2.06806 B21 2.07220 0.00002 0.00000 0.00005 0.00005 2.07225 B22 2.06857 0.00003 0.00000 0.00007 0.00007 2.06865 B23 2.07214 0.00006 0.00000 0.00020 0.00020 2.07234 B24 2.06898 -0.00002 0.00000 0.00002 0.00002 2.06900 B25 2.06901 -0.00001 0.00000 0.00005 0.00005 2.06906 B26 2.06790 0.00000 0.00000 0.00002 0.00002 2.06791 B27 2.07223 0.00004 0.00000 0.00009 0.00009 2.07231 B28 2.06790 0.00000 0.00000 0.00001 0.00001 2.06791 B29 2.06851 -0.00001 0.00000 -0.00007 -0.00007 2.06843 B30 2.07210 -0.00001 0.00000 -0.00002 -0.00002 2.07208 B31 2.06848 -0.00004 0.00000 0.00000 0.00000 2.06848 B32 2.06851 -0.00001 0.00000 -0.00005 -0.00005 2.06847 B33 2.07212 0.00000 0.00000 -0.00002 -0.00002 2.07210 B34 2.06835 -0.00004 0.00000 -0.00016 -0.00016 2.06819 A1 1.56879 0.00003 0.00000 0.00119 0.00119 1.56999 A2 1.98915 0.00003 0.00000 0.00003 0.00003 1.98917 A3 1.98133 -0.00003 0.00000 -0.00152 -0.00152 1.97981 A4 2.15069 0.00034 0.00000 0.00179 0.00179 2.15247 A5 1.66368 0.00018 0.00000 0.00162 0.00162 1.66529 A6 1.99088 -0.00018 0.00000 -0.00131 -0.00131 1.98957 A7 2.06389 0.00018 0.00000 0.00069 0.00069 2.06459 A8 2.06715 -0.00004 0.00000 0.00008 0.00008 2.06723 A9 0.00720 -0.00004 0.00000 0.00185 0.00185 0.00905 A10 1.57844 0.00002 0.00000 -0.00050 -0.00050 1.57794 A11 0.01199 -0.00015 0.00000 0.00118 0.00118 0.01318 A12 1.57798 0.00006 0.00000 0.00063 0.00063 1.57862 A13 3.13122 -0.00002 0.00000 -0.00289 -0.00289 3.12833 A14 1.55260 0.00011 0.00000 -0.00141 -0.00141 1.55119 A15 3.13765 0.00004 0.00000 0.00091 0.00091 3.13856 A16 1.93532 0.00010 0.00000 0.00041 0.00041 1.93573 A17 1.90356 0.00001 0.00000 -0.00021 -0.00021 1.90335 A18 1.91491 0.00005 0.00000 0.00043 0.00043 1.91534 A19 1.90415 -0.00006 0.00000 -0.00037 -0.00037 1.90378 A20 1.93530 0.00005 0.00000 0.00023 0.00023 1.93553 A21 1.91403 0.00003 0.00000 0.00009 0.00009 1.91412 A22 1.92647 0.00012 0.00000 0.00004 0.00004 1.92651 A23 1.91757 0.00009 0.00000 0.00044 0.00044 1.91801 A24 1.91459 0.00028 0.00000 0.00093 0.00093 1.91552 A25 1.91012 -0.00005 0.00000 -0.00048 -0.00048 1.90964 A26 1.93325 -0.00003 0.00000 0.00055 0.00055 1.93380 A27 1.91011 -0.00005 0.00000 -0.00048 -0.00048 1.90963 A28 1.90818 -0.00002 0.00000 0.00026 0.00026 1.90844 A29 1.93225 -0.00011 0.00000 -0.00091 -0.00091 1.93134 A30 1.91809 0.00008 0.00000 0.00043 0.00043 1.91852 A31 1.90832 -0.00002 0.00000 0.00006 0.00006 1.90837 A32 1.93165 -0.00010 0.00000 -0.00052 -0.00052 1.93113 A33 1.91817 -0.00001 0.00000 -0.00012 -0.00012 1.91805 D1 0.54949 -0.00002 0.00000 -0.00628 -0.00628 0.54321 D2 2.56286 -0.00002 0.00000 -0.00766 -0.00766 2.55520 D3 -1.59138 -0.00003 0.00000 -0.00805 -0.00805 -1.59943 D4 2.09330 0.00005 0.00000 -0.01045 -0.01045 2.08285 D5 -3.13536 -0.00001 0.00000 -0.00336 -0.00336 -3.13871 D6 -1.06936 -0.00005 0.00000 -0.00335 -0.00335 -1.07271 D7 1.07903 0.00002 0.00000 -0.00305 -0.00305 1.07598 D8 -1.26698 0.00041 0.00000 -0.02408 -0.02408 -1.29107 D9 -1.35802 -0.00041 0.00000 -0.02895 -0.02895 -1.38696 D10 1.50844 -0.00051 0.00000 0.02406 0.02406 1.53250 D11 1.55029 0.00047 0.00000 0.03028 0.03028 1.58057 D12 1.31259 0.00000 0.00000 0.11050 0.11050 1.42309 D13 -0.04172 0.00004 0.00000 0.02730 0.02730 -0.01442 D14 -0.05313 0.00000 0.00000 0.06872 0.06872 0.01559 D15 3.05127 -0.00003 0.00000 -0.00446 -0.00446 3.04680 D16 0.94870 0.00002 0.00000 -0.00410 -0.00410 0.94461 D17 -1.12052 -0.00001 0.00000 -0.00415 -0.00415 -1.12467 D18 -0.95408 -0.00001 0.00000 -0.00263 -0.00263 -0.95671 D19 -3.05729 -0.00003 0.00000 -0.00261 -0.00261 -3.05990 D20 1.11521 0.00003 0.00000 -0.00259 -0.00259 1.11262 D21 -3.13769 -0.00001 0.00000 -0.00970 -0.00970 -3.14739 D22 1.04874 -0.00001 0.00000 -0.00967 -0.00967 1.03907 D23 -1.04283 -0.00007 0.00000 -0.00998 -0.00998 -1.05281 D24 -1.03563 0.00007 0.00000 0.00137 0.00137 -1.03426 D25 3.13936 0.00000 0.00000 0.00090 0.00090 3.14026 D26 1.03116 -0.00008 0.00000 0.00040 0.00040 1.03156 D27 -0.95923 0.00001 0.00000 0.00418 0.00418 -0.95506 D28 -3.06083 -0.00001 0.00000 0.00424 0.00424 -3.05659 D29 1.11789 0.00002 0.00000 0.00463 0.00463 1.12251 D30 0.95400 -0.00001 0.00000 0.00549 0.00549 0.95949 D31 3.05530 0.00001 0.00000 0.00544 0.00544 3.06074 D32 -1.12388 0.00005 0.00000 0.00557 0.00557 -1.11831 Item Value Threshold Converged? Maximum Force 0.000506 0.000450 NO RMS Force 0.000116 0.000300 YES Maximum Displacement 0.110503 0.001800 NO RMS Displacement 0.014719 0.001200 NO Predicted change in Energy=-4.459380D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CH-135-47\Freq\RB3LYP\LANL2DZ\C10H18Mo1O4P2\CONDOR_JOB\06-Feb -2009\1\\# freq b3lyp/lanl2dz geom=connectivity pop=(full,nbo)\\metall igandcis freqency\\0,1\Mo\O,1,B1\P,1,B2,2,A1\C,3,B3,1,A2,2,D1,0\C,3,B4 ,1,A3,2,D2,0\C,3,B5,1,A4,2,D3,0\P,1,B6,3,A5,4,D4,0\C,7,B7,1,A6,3,D5,0\ C,7,B8,1,A7,3,D6,0\C,7,B9,1,A8,3,D7,0\C,2,B10,1,A9,3,D8,0\O,1,B11,11,A 10,2,D9,0\C,12,B12,1,A11,11,D10,0\C,1,B13,13,A12,12,D11,0\O,14,B14,1,A 13,13,D12,0\C,1,B15,13,A14,12,D13,0\O,16,B16,1,A15,13,D14,0\H,4,B17,3, A16,1,D15,0\H,4,B18,3,A17,1,D16,0\H,4,B19,3,A18,1,D17,0\H,5,B20,3,A19, 1,D18,0\H,5,B21,3,A20,1,D19,0\H,5,B22,3,A21,1,D20,0\H,6,B23,3,A22,1,D2 1,0\H,6,B24,3,A23,1,D22,0\H,6,B25,3,A24,1,D23,0\H,8,B26,7,A25,1,D24,0\ H,8,B27,7,A26,1,D25,0\H,8,B28,7,A27,1,D26,0\H,9,B29,7,A28,1,D27,0\H,9, B30,7,A29,1,D28,0\H,9,B31,7,A30,1,D29,0\H,10,B32,7,A31,1,D30,0\H,10,B3 3,7,A32,1,D31,0\H,10,B34,7,A33,1,D32,0\\B1=3.22037455\B2=2.64784106\B3 =1.89039016\B4=1.89041545\B5=1.89563818\B6=2.65207717\B7=1.89003454\B8 =1.89297935\B9=1.89296345\B10=1.18793997\B11=3.1741035\B12=1.19126719\ B13=2.03253351\B14=1.18796062\B15=1.98102459\B16=1.19235866\B17=1.0965 433\B18=1.09442095\B19=1.09463411\B20=1.0943855\B21=1.09656138\B22=1.0 9464146\B23=1.09652773\B24=1.0948545\B25=1.0948711\B26=1.0942831\B27=1 .09657465\B28=1.09428476\B29=1.09460772\B30=1.09650945\B31=1.09459123\ B32=1.09461003\B33=1.09651806\B34=1.09452402\A1=89.88510915\A2=113.969 62615\A3=113.52183737\A4=123.22540807\A5=95.32160202\A6=114.06914887\A 7=118.25228215\A8=118.43881951\A9=0.41240456\A10=90.43813097\A11=0.687 23535\A12=90.41182664\A13=179.40569\A14=88.95742554\A15=179.77436889\A 16=110.88582461\A17=109.06603779\A18=109.71600061\A19=109.09960488\A20 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Job cpu time: 0 days 2 hours 18 minutes 51.0 seconds. File lengths (MBytes): RWF= 206 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 03 at Fri Feb 6 11:47:03 2009.