Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03 Initial command: /apps/gaussian/g03_e01/g03/l1.exe /var/condor/execute/dir_9860/Gau-9898.inp -scrdir=/var/condor/execute/dir_9860/ Entering Link 1 = /apps/gaussian/g03_e01/g03/l1.exe PID= 9899. 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 16-Feb-2009 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=3015MB %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; -------------------- Trans PMe3 Frequency -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Mo C 1 B1 O 2 B2 1 A1 C 1 B3 2 A2 3 D1 0 O 4 B4 1 A3 2 D2 0 C 1 B5 4 A4 5 D3 0 O 6 B6 1 A5 4 D4 0 C 1 B7 6 A6 7 D5 0 O 8 B8 1 A7 6 D6 0 P 1 B9 8 A8 9 D7 0 C 10 B10 1 A9 8 D8 0 H 11 B11 10 A10 1 D9 0 H 11 B12 10 A11 1 D10 0 H 11 B13 10 A12 1 D11 0 C 10 B14 1 A13 8 D12 0 H 15 B15 10 A14 1 D13 0 H 15 B16 10 A15 1 D14 0 H 15 B17 10 A16 1 D15 0 C 10 B18 1 A17 8 D16 0 H 19 B19 10 A18 1 D17 0 H 19 B20 10 A19 1 D18 0 H 19 B21 10 A20 1 D19 0 P 1 B22 8 A21 9 D20 0 C 23 B23 1 A22 8 D21 0 H 24 B24 23 A23 1 D22 0 H 24 B25 23 A24 1 D23 0 H 24 B26 23 A25 1 D24 0 C 23 B27 1 A26 8 D25 0 H 28 B28 23 A27 1 D26 0 H 28 B29 23 A28 1 D27 0 H 28 B30 23 A29 1 D28 0 C 23 B31 1 A30 8 D29 0 H 32 B32 23 A31 1 D30 0 H 32 B33 23 A32 1 D31 0 H 32 B34 23 A33 1 D32 0 Variables: B1 2.02838 B2 1.18998 B3 2.0283 B4 1.18998 B5 2.02826 B6 1.18993 B7 2.02819 B8 1.18993 B9 2.571 B10 1.88983 B11 1.0967 B12 1.09467 B13 1.09472 B14 1.88971 B15 1.0946 B16 1.09669 B17 1.09477 B18 1.88957 B19 1.09664 B20 1.09462 B21 1.09471 B22 2.57097 B23 1.88971 B24 1.09669 B25 1.09459 B26 1.09478 B27 1.88955 B28 1.09462 B29 1.09665 B30 1.0947 B31 1.88983 B32 1.0967 B33 1.09472 B34 1.09467 A1 179.80246 A2 179.98805 A3 179.79126 A4 90.01461 A5 179.8214 A6 179.99417 A7 179.8205 A8 89.27155 A9 115.71381 A10 110.88564 A11 109.40242 A12 109.33491 A13 116.86433 A14 109.48954 A15 110.84073 A16 109.32231 A17 117.41772 A18 110.83592 A19 109.45578 A20 109.36943 A21 90.73619 A22 116.78099 A23 110.83762 A24 109.49374 A25 109.32309 A26 117.49772 A27 109.45009 A28 110.84086 A29 109.36825 A30 115.71263 A31 110.88644 A32 109.3364 A33 109.40046 D1 156.07017 D2 22.58163 D3 93.3273 D4 -83.55026 D5 139.6352 D6 39.5489 D7 -5.94068 D8 39.84056 D9 179.7964 D10 -59.5013 D11 59.15919 D12 159.0377 D13 60.26706 D14 -178.99334 D15 -58.39396 D16 -79.97156 D17 179.0461 D18 -60.25243 D19 58.39909 D20 174.04242 D21 21.1271 D22 178.89087 D23 -60.37185 D24 58.2944 D25 -99.86256 D26 60.12563 D27 -179.16909 D28 -58.51847 D29 140.25215 D30 -179.71081 D31 -59.07288 D32 59.58663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 2.0284 calculate D2E/DX2 analytically ! ! B2 1.19 calculate D2E/DX2 analytically ! ! B3 2.0283 calculate D2E/DX2 analytically ! ! B4 1.19 calculate D2E/DX2 analytically ! ! B5 2.0283 calculate D2E/DX2 analytically ! ! B6 1.1899 calculate D2E/DX2 analytically ! ! B7 2.0282 calculate D2E/DX2 analytically ! ! B8 1.1899 calculate D2E/DX2 analytically ! ! B9 2.571 calculate D2E/DX2 analytically ! ! B10 1.8898 calculate D2E/DX2 analytically ! ! B11 1.0967 calculate D2E/DX2 analytically ! ! B12 1.0947 calculate D2E/DX2 analytically ! ! B13 1.0947 calculate D2E/DX2 analytically ! ! B14 1.8897 calculate D2E/DX2 analytically ! ! B15 1.0946 calculate D2E/DX2 analytically ! ! B16 1.0967 calculate D2E/DX2 analytically ! ! B17 1.0948 calculate D2E/DX2 analytically ! ! B18 1.8896 calculate D2E/DX2 analytically ! ! B19 1.0966 calculate D2E/DX2 analytically ! ! B20 1.0946 calculate D2E/DX2 analytically ! ! B21 1.0947 calculate D2E/DX2 analytically ! ! B22 2.571 calculate D2E/DX2 analytically ! ! B23 1.8897 calculate D2E/DX2 analytically ! ! B24 1.0967 calculate D2E/DX2 analytically ! ! B25 1.0946 calculate D2E/DX2 analytically ! ! B26 1.0948 calculate D2E/DX2 analytically ! ! B27 1.8896 calculate D2E/DX2 analytically ! ! B28 1.0946 calculate D2E/DX2 analytically ! ! B29 1.0966 calculate D2E/DX2 analytically ! ! B30 1.0947 calculate D2E/DX2 analytically ! ! B31 1.8898 calculate D2E/DX2 analytically ! ! B32 1.0967 calculate D2E/DX2 analytically ! ! B33 1.0947 calculate D2E/DX2 analytically ! ! B34 1.0947 calculate D2E/DX2 analytically ! ! A1 179.8025 calculate D2E/DX2 analytically ! ! A2 179.988 calculate D2E/DX2 analytically ! ! A3 179.7913 calculate D2E/DX2 analytically ! ! A4 90.0146 calculate D2E/DX2 analytically ! ! A5 179.8214 calculate D2E/DX2 analytically ! ! A6 179.9942 calculate D2E/DX2 analytically ! ! A7 179.8205 calculate D2E/DX2 analytically ! ! A8 89.2716 calculate D2E/DX2 analytically ! ! A9 115.7138 calculate D2E/DX2 analytically ! ! A10 110.8856 calculate D2E/DX2 analytically ! ! A11 109.4024 calculate D2E/DX2 analytically ! ! A12 109.3349 calculate D2E/DX2 analytically ! ! A13 116.8643 calculate D2E/DX2 analytically ! ! A14 109.4895 calculate D2E/DX2 analytically ! ! A15 110.8407 calculate D2E/DX2 analytically ! ! A16 109.3223 calculate D2E/DX2 analytically ! ! A17 117.4177 calculate D2E/DX2 analytically ! ! A18 110.8359 calculate D2E/DX2 analytically ! ! A19 109.4558 calculate D2E/DX2 analytically ! ! A20 109.3694 calculate D2E/DX2 analytically ! ! A21 90.7362 calculate D2E/DX2 analytically ! ! A22 116.781 calculate D2E/DX2 analytically ! ! A23 110.8376 calculate D2E/DX2 analytically ! ! A24 109.4937 calculate D2E/DX2 analytically ! ! A25 109.3231 calculate D2E/DX2 analytically ! ! A26 117.4977 calculate D2E/DX2 analytically ! ! A27 109.4501 calculate D2E/DX2 analytically ! ! A28 110.8409 calculate D2E/DX2 analytically ! ! A29 109.3683 calculate D2E/DX2 analytically ! ! A30 115.7126 calculate D2E/DX2 analytically ! ! A31 110.8864 calculate D2E/DX2 analytically ! ! A32 109.3364 calculate D2E/DX2 analytically ! ! A33 109.4005 calculate D2E/DX2 analytically ! ! D1 156.0702 calculate D2E/DX2 analytically ! ! D2 22.5816 calculate D2E/DX2 analytically ! ! D3 93.3273 calculate D2E/DX2 analytically ! ! D4 -83.5503 calculate D2E/DX2 analytically ! ! D5 139.6352 calculate D2E/DX2 analytically ! ! D6 39.5489 calculate D2E/DX2 analytically ! ! D7 -5.9407 calculate D2E/DX2 analytically ! ! D8 39.8406 calculate D2E/DX2 analytically ! ! D9 179.7964 calculate D2E/DX2 analytically ! ! D10 -59.5013 calculate D2E/DX2 analytically ! ! D11 59.1592 calculate D2E/DX2 analytically ! ! D12 159.0377 calculate D2E/DX2 analytically ! ! D13 60.2671 calculate D2E/DX2 analytically ! ! D14 -178.9933 calculate D2E/DX2 analytically ! ! D15 -58.394 calculate D2E/DX2 analytically ! ! D16 -79.9716 calculate D2E/DX2 analytically ! ! D17 179.0461 calculate D2E/DX2 analytically ! ! D18 -60.2524 calculate D2E/DX2 analytically ! ! D19 58.3991 calculate D2E/DX2 analytically ! ! D20 174.0424 calculate D2E/DX2 analytically ! ! D21 21.1271 calculate D2E/DX2 analytically ! ! D22 178.8909 calculate D2E/DX2 analytically ! ! D23 -60.3719 calculate D2E/DX2 analytically ! ! D24 58.2944 calculate D2E/DX2 analytically ! ! D25 -99.8626 calculate D2E/DX2 analytically ! ! D26 60.1256 calculate D2E/DX2 analytically ! ! D27 -179.1691 calculate D2E/DX2 analytically ! ! D28 -58.5185 calculate D2E/DX2 analytically ! ! D29 140.2521 calculate D2E/DX2 analytically ! ! D30 -179.7108 calculate D2E/DX2 analytically ! ! D31 -59.0729 calculate D2E/DX2 analytically ! ! D32 59.5866 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 6 0 0.000000 0.000000 2.028380 3 8 0 0.004103 0.000000 3.218355 4 6 0 -0.000387 -0.000172 -2.028300 5 8 0 -0.004948 -0.000374 -3.218274 6 6 0 0.165329 -2.021508 0.000657 7 8 0 0.258649 -3.207770 0.000626 8 6 0 -0.165182 2.021451 -0.000506 9 8 0 -0.258408 3.207723 -0.000333 10 15 0 2.558918 0.241911 0.058930 11 6 0 3.227040 1.618870 1.167562 12 1 0 4.322887 1.648903 1.136325 13 1 0 2.827928 2.581499 0.832368 14 1 0 2.898229 1.446679 2.197441 15 6 0 3.543170 -1.245928 0.682285 16 1 0 3.346722 -2.109324 0.038784 17 1 0 4.618383 -1.029943 0.682894 18 1 0 3.222203 -1.492126 1.699585 19 6 0 3.435213 0.617240 -1.572539 20 1 0 4.516963 0.714476 -1.420917 21 1 0 3.239897 -0.190096 -2.285451 22 1 0 3.041988 1.549835 -1.989705 23 15 0 -2.558870 -0.242255 -0.058171 24 6 0 -3.540901 1.245098 -0.686195 25 1 0 -4.616247 1.029805 -0.688424 26 1 0 -3.345158 2.109597 -0.043968 27 1 0 -3.217873 1.489140 -1.703366 28 6 0 -3.437421 -0.612907 1.573140 29 1 0 -3.241011 0.195319 2.284748 30 1 0 -4.519241 -0.708240 1.420781 31 1 0 -3.046413 -1.545517 1.992338 32 6 0 -3.226976 -1.621101 -1.164461 33 1 0 -4.322873 -1.650246 -1.134223 34 1 0 -2.897048 -1.451421 -2.194401 35 1 0 -2.828898 -2.583287 -0.826777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.028380 0.000000 3 O 3.218358 1.189983 0.000000 4 C 2.028300 4.056680 5.246658 0.000000 5 O 3.218278 5.246656 6.436636 1.189982 0.000000 6 C 2.028258 2.868011 3.803429 2.868785 3.804667 7 O 3.218181 3.803745 4.550644 3.804252 4.551724 8 C 2.028188 2.868785 3.804733 2.868111 3.803614 9 O 3.218114 3.804200 4.551741 3.803921 4.550964 10 P 2.571003 3.238104 4.070328 3.311371 4.167994 11 C 3.794434 3.711541 4.148954 4.821941 5.683595 12 H 4.764187 4.711900 5.070072 5.605801 6.357107 13 H 3.918437 4.011454 4.508998 4.779938 5.576643 14 H 3.914251 3.243639 3.392803 5.324682 6.312873 15 C 3.817316 3.989782 4.528685 4.632059 5.418016 16 H 3.956172 4.428124 5.072674 4.463686 5.127356 17 H 4.780856 4.919408 5.364786 5.453809 6.136310 18 H 3.936701 3.566109 3.858662 5.148605 6.068373 19 C 3.828126 5.014807 5.925046 3.520264 3.863236 20 H 4.788783 5.728096 6.511469 4.613685 4.918250 21 H 3.969427 5.398352 6.387362 3.256015 3.381592 22 H 3.951532 5.272635 6.225321 3.414682 3.632677 23 P 2.570970 3.310619 4.166910 3.238186 4.070292 24 C 3.815640 4.632188 5.418749 3.985873 4.523891 25 H 4.779557 5.454471 6.137675 4.915515 5.359617 26 H 3.955049 4.464874 5.129395 4.424499 5.068057 27 H 3.933662 5.147637 6.068114 3.560316 3.851816 28 C 3.829659 3.521187 3.863479 5.015877 5.925767 29 H 3.970185 3.256996 3.382386 5.398356 6.386990 30 H 4.789965 4.614577 4.918691 5.728662 6.511586 31 H 3.954575 3.416219 3.632821 5.275594 6.228037 32 C 3.794379 4.820330 5.681278 3.712750 4.150466 33 H 4.764138 5.604695 6.355390 4.712325 5.070486 34 H 3.913426 5.322723 6.310406 3.244127 3.393832 35 H 3.919132 4.777861 5.573361 4.014551 4.512803 6 7 8 9 10 6 C 0.000000 7 O 1.189927 0.000000 8 C 4.056446 5.246369 0.000000 9 O 5.246371 6.436295 1.189930 0.000000 10 P 3.294804 4.146678 3.254384 4.091073 0.000000 11 C 4.897764 5.785286 3.610212 4.004595 1.889833 12 H 5.661003 6.433904 4.644776 4.970933 2.500399 13 H 5.382272 6.388163 3.156904 3.257455 2.478759 14 H 4.931828 5.784226 3.813899 4.230348 2.477868 15 C 3.532131 3.886073 4.989373 5.895164 1.889706 16 H 3.182833 3.277840 5.422021 6.424132 2.479788 17 H 4.612845 4.920945 5.714940 6.496745 2.499668 18 H 3.537100 3.822636 5.168162 6.090397 2.477615 19 C 4.486656 5.214989 4.172043 4.777580 1.889565 20 H 5.333217 5.961379 5.064409 5.571222 2.499441 21 H 4.246567 4.818750 4.659021 5.385636 2.479211 22 H 4.999120 5.860307 3.803324 4.195093 2.478089 23 P 3.254298 4.090983 3.295061 4.147025 5.141972 24 C 4.987847 5.893754 3.531058 3.885494 6.226507 25 H 5.713913 6.495878 4.611786 4.920118 7.256880 26 H 5.421396 6.423691 3.181494 3.276554 6.193299 27 H 5.164726 6.086933 3.535817 3.822601 6.167056 28 C 4.175723 4.781950 4.485950 5.213363 6.243367 29 H 4.662032 5.389419 4.244746 4.815817 6.212536 30 H 5.068197 5.576085 5.331894 5.958945 7.270335 31 H 3.809021 4.201599 4.999617 5.859778 6.192955 32 C 3.609094 4.003065 4.898730 5.786634 6.200328 33 H 4.644324 4.970323 5.661543 6.434707 7.236223 34 H 3.810699 4.226266 4.933265 5.786534 6.141045 35 H 3.156839 3.256919 5.383467 6.389540 6.147746 11 12 13 14 15 11 C 0.000000 12 H 1.096704 0.000000 13 H 1.094669 1.788023 0.000000 14 H 1.094723 1.787880 1.776565 0.000000 15 C 2.922755 3.032187 3.896574 3.156228 0.000000 16 H 3.897165 4.035068 4.785681 4.184030 1.094595 17 H 3.030998 2.732972 4.033681 3.374380 1.096692 18 H 3.156163 3.375623 4.183531 2.998232 1.094775 19 C 2.924851 3.031542 3.163967 3.897317 2.926992 20 H 3.030190 2.729525 3.378743 4.030997 3.035608 21 H 3.898182 4.032784 4.191927 4.784568 3.164525 22 H 3.163439 3.379731 3.012349 4.190883 3.899615 23 P 6.200239 7.236151 6.146889 6.141678 6.228203 24 C 7.027172 8.082314 6.682364 7.058214 7.632955 25 H 8.081388 9.144458 7.754760 8.060357 8.581019 26 H 6.700925 7.772017 6.252811 6.666577 7.696495 27 H 7.056625 8.059307 6.646420 7.254295 7.673566 28 C 7.039912 8.094997 7.071603 6.691196 7.065620 29 H 6.716419 7.787447 6.680964 6.266082 7.118299 30 H 8.092245 9.155342 8.071525 7.763101 8.113998 31 H 7.074589 8.077355 7.272253 6.658383 6.725220 32 C 7.588812 8.543242 7.636167 7.630976 7.027524 33 H 8.543215 9.528324 8.538683 8.534357 8.083181 34 H 7.631116 8.534238 7.628966 7.827675 7.056483 35 H 7.636092 8.538925 7.837567 7.628008 6.683490 16 17 18 19 20 16 H 0.000000 17 H 1.788033 0.000000 18 H 1.776146 1.787902 0.000000 19 C 3.168335 3.033164 3.898922 0.000000 20 H 3.387335 2.734831 4.035223 1.096644 0.000000 21 H 3.016110 3.378852 4.192387 1.094615 1.787895 22 H 4.194887 4.035227 4.785066 1.094708 1.787987 23 P 6.194462 7.258277 6.170306 6.241880 7.269101 24 C 7.695264 8.580451 7.676191 7.060168 8.108671 25 H 8.590217 9.560411 8.573448 8.110356 9.167961 26 H 7.911219 8.590868 7.690423 7.108944 8.102796 27 H 7.686217 8.570118 7.870361 6.711250 7.778661 28 C 7.114640 8.115567 6.718601 7.657784 8.602241 29 H 7.331708 8.114017 6.705446 7.721958 8.613225 30 H 8.108411 9.173012 7.786023 8.601756 9.578745 31 H 6.708682 7.792917 6.275674 7.706966 8.600147 32 C 6.700721 8.081575 7.057712 7.039990 8.092545 33 H 7.772348 9.145095 8.061243 8.094536 9.155152 34 H 6.663678 8.058422 7.253275 6.690560 7.762535 35 H 6.253968 7.755900 6.647477 7.073798 8.074028 21 22 23 24 25 21 H 0.000000 22 H 1.775948 0.000000 23 P 6.212020 6.189670 0.000000 24 C 7.113130 6.717621 1.889714 0.000000 25 H 8.109109 7.785392 2.499631 1.096688 0.000000 26 H 7.326375 6.700362 2.479851 1.094591 1.788000 27 H 6.697868 6.266700 2.477636 1.094778 1.787889 28 C 7.723604 7.704158 1.889553 2.927027 3.033612 29 H 7.939611 7.718920 2.479124 3.165197 3.380442 30 H 8.614456 8.596656 2.499499 3.035132 2.734767 31 H 7.723622 7.906104 2.478059 3.899563 4.035238 32 C 6.717502 7.073597 1.889831 2.922736 3.030509 33 H 7.787994 8.075491 2.500407 3.032363 2.732668 34 H 6.265885 6.657446 2.477887 3.156017 3.373439 35 H 6.684711 7.273404 2.478729 3.896568 4.033384 26 27 28 29 30 26 H 0.000000 27 H 1.776167 0.000000 28 C 3.167898 3.899012 0.000000 29 H 3.016326 4.192799 1.094619 0.000000 30 H 3.385877 4.035137 1.096648 1.787940 0.000000 31 H 4.194716 4.785057 1.094704 1.775917 1.787997 32 C 3.897125 3.156596 2.924928 3.898285 3.030964 33 H 4.034973 3.376491 3.031487 4.033101 2.730198 34 H 4.184019 2.998490 3.897367 4.784646 4.031547 35 H 4.785653 4.183823 3.164221 4.191905 3.380026 31 32 33 34 35 31 H 0.000000 32 C 3.162862 0.000000 33 H 3.378714 1.096702 0.000000 34 H 4.190459 1.094723 1.787872 0.000000 35 H 3.011924 1.094668 1.788030 1.776559 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 -0.000020 0.000041 0.000059 2 6 0 -0.071086 -1.530357 -1.329285 3 8 0 -0.116857 -2.428350 -2.108755 4 6 0 0.071445 1.530282 1.329441 5 8 0 0.117692 2.428159 2.109016 6 6 0 0.039683 -1.331331 1.529667 7 8 0 0.066673 -2.112145 2.427179 8 6 0 -0.039868 1.331256 -1.529591 9 8 0 -0.066958 2.111965 -2.427194 10 15 0 -2.570772 0.011855 0.033971 11 6 0 -3.412938 0.050751 -1.657393 12 1 0 -4.504447 0.050228 -1.550777 13 1 0 -3.101563 0.950203 -2.198071 14 1 0 -3.104707 -0.825955 -2.236011 15 6 0 -3.421002 -1.472442 0.837064 16 1 0 -3.115958 -1.544683 1.885810 17 1 0 -4.511886 -1.374353 0.781529 18 1 0 -3.112657 -2.388451 0.322883 19 6 0 -3.422784 1.453665 0.909023 20 1 0 -4.513469 1.359763 0.844082 21 1 0 -3.122094 1.470474 1.961394 22 1 0 -3.111358 2.395053 0.445140 23 15 0 2.570692 -0.012573 -0.034088 24 6 0 3.418927 1.474840 -0.833537 25 1 0 4.509930 1.378431 -0.777472 26 1 0 3.114517 1.548792 -1.882344 27 1 0 3.108746 2.389257 -0.317622 28 6 0 3.424481 -1.451109 -0.912762 29 1 0 3.122659 -1.466395 -1.964837 30 1 0 4.515069 -1.355402 -0.848770 31 1 0 3.115189 -2.393952 -0.450419 32 6 0 3.412951 -0.054473 1.657156 33 1 0 4.504455 -0.052612 1.550524 34 1 0 3.103865 0.820589 2.237804 35 1 0 3.102472 -0.955472 2.195767 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4392092 0.2445487 0.2444249 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 1240.3105984508 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= 7057 LenP2D= 28077. 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. Keep R1 integrals in memory in canonical form, NReq= 215676528. Defaulting to unpruned grid for atomic number 42. EnCoef did 100 forward-backward iterations EnCoef did 3 forward-backward iterations SCF Done: E(RB+HF-LYP) = -773.357324822 A.U. after 15 cycles Convg = 0.9343D-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= 7057 LenP2D= 28077. 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. Store integrals in memory, NReq= 211019043. 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. 71 vectors were produced by pass 5. 13 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 4.56D-15 Conv= 1.00D-12. Inverted reduced A of dimension 612 with in-core refinement. Isotropic polarizability for W= 0.000000 215.72 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 -- -19.20765 -19.20765 -19.20762 -19.20761 -10.29585 Alpha occ. eigenvalues -- -10.29581 -10.29576 -10.29573 -10.19423 -10.19418 Alpha occ. eigenvalues -- -10.19393 -10.19389 -10.19336 -10.19336 -2.44020 Alpha occ. eigenvalues -- -1.46991 -1.46984 -1.45843 -1.12092 -1.12020 Alpha occ. eigenvalues -- -1.11984 -1.11980 -0.78241 -0.78171 -0.70834 Alpha occ. eigenvalues -- -0.70832 -0.70791 -0.70788 -0.57088 -0.55938 Alpha occ. eigenvalues -- -0.55324 -0.54210 -0.53232 -0.53229 -0.46082 Alpha occ. eigenvalues -- -0.45839 -0.44668 -0.44657 -0.44405 -0.44402 Alpha occ. eigenvalues -- -0.44351 -0.44259 -0.43873 -0.43186 -0.43135 Alpha occ. eigenvalues -- -0.43094 -0.43007 -0.42593 -0.42556 -0.41880 Alpha occ. eigenvalues -- -0.41815 -0.41585 -0.41501 -0.41415 -0.40556 Alpha occ. eigenvalues -- -0.40501 -0.37333 -0.37319 -0.35123 -0.35098 Alpha occ. eigenvalues -- -0.34800 -0.34757 -0.31400 -0.27123 -0.22245 Alpha occ. eigenvalues -- -0.20316 -0.20291 Alpha virt. eigenvalues -- -0.05609 -0.04055 -0.04045 -0.03162 0.01479 Alpha virt. eigenvalues -- 0.01742 0.02266 0.02649 0.02719 0.03952 Alpha virt. eigenvalues -- 0.03974 0.04912 0.05817 0.05857 0.05901 Alpha virt. eigenvalues -- 0.06750 0.06803 0.08603 0.09353 0.09602 Alpha virt. eigenvalues -- 0.14184 0.14580 0.14830 0.15012 0.15368 Alpha virt. eigenvalues -- 0.18038 0.18064 0.18288 0.18770 0.19021 Alpha virt. eigenvalues -- 0.19444 0.19662 0.20414 0.21927 0.22281 Alpha virt. eigenvalues -- 0.23379 0.23629 0.23667 0.24305 0.24840 Alpha virt. eigenvalues -- 0.25237 0.25859 0.27160 0.28027 0.28141 Alpha virt. eigenvalues -- 0.28223 0.28456 0.29560 0.31676 0.31812 Alpha virt. eigenvalues -- 0.32602 0.33110 0.34021 0.36120 0.36341 Alpha virt. eigenvalues -- 0.36404 0.36570 0.36728 0.37249 0.39549 Alpha virt. eigenvalues -- 0.39875 0.41363 0.42369 0.42951 0.46818 Alpha virt. eigenvalues -- 0.47224 0.47823 0.47908 0.49612 0.50902 Alpha virt. eigenvalues -- 0.52686 0.55781 0.55897 0.58387 0.58641 Alpha virt. eigenvalues -- 0.58780 0.60378 0.60450 0.60941 0.67982 Alpha virt. eigenvalues -- 0.68772 0.69110 0.69729 0.69760 0.71376 Alpha virt. eigenvalues -- 0.71493 0.71670 0.72435 0.80309 0.82962 Alpha virt. eigenvalues -- 0.84235 0.84481 0.84685 0.86327 0.87917 Alpha virt. eigenvalues -- 0.88623 0.91797 0.93044 0.96183 0.96248 Alpha virt. eigenvalues -- 0.96882 1.05635 1.07327 1.09405 1.10399 Alpha virt. eigenvalues -- 1.10605 1.10808 1.11218 1.13346 1.13823 Alpha virt. eigenvalues -- 1.14126 1.15337 1.15385 1.16014 1.16314 Alpha virt. eigenvalues -- 1.17529 1.18011 1.18034 1.18481 1.22965 Alpha virt. eigenvalues -- 1.25673 1.26028 1.26180 1.31337 1.33712 Alpha virt. eigenvalues -- 1.36735 1.75871 1.81881 1.82814 1.85024 Alpha virt. eigenvalues -- 13.26316 17.19201 18.95040 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.20765 -19.20765 -19.20762 -19.20761 -10.29585 1 1 Mo 1S 0.00036 0.00027 0.00033 0.00031 0.00022 2 2S 0.00007 0.00006 0.00007 0.00006 0.00036 3 3S -0.00134 -0.00099 -0.00120 -0.00114 0.00460 4 4PX -0.00002 0.00001 -0.00001 0.00002 -0.00002 5 4PY -0.00005 -0.00003 0.00004 0.00004 -0.00102 6 4PZ -0.00003 0.00005 -0.00004 0.00004 -0.00087 7 5PX -0.00013 0.00009 -0.00007 0.00015 -0.00038 8 5PY 0.00035 0.00020 -0.00026 -0.00031 -0.00979 9 5PZ 0.00024 -0.00036 0.00031 -0.00030 -0.00837 10 6PX 0.00006 -0.00005 0.00004 -0.00007 0.00001 11 6PY 0.00045 0.00028 -0.00036 -0.00040 0.00051 12 6PZ 0.00027 -0.00044 0.00039 -0.00035 0.00046 13 7D 0 0.00001 0.00002 0.00002 0.00001 0.00002 14 7D+1 0.00000 0.00000 0.00000 0.00000 -0.00001 15 7D-1 0.00003 -0.00004 -0.00004 0.00004 -0.00003 16 7D+2 -0.00002 -0.00001 -0.00002 -0.00002 -0.00003 17 7D-2 0.00000 -0.00001 -0.00001 0.00001 -0.00001 18 8D 0 -0.00023 -0.00051 -0.00054 -0.00014 -0.00015 19 8D+1 -0.00005 -0.00001 -0.00002 -0.00005 0.00016 20 8D-1 -0.00132 0.00184 0.00158 -0.00163 0.00652 21 8D+2 0.00076 0.00036 0.00048 0.00068 -0.00155 22 8D-2 -0.00008 0.00009 0.00008 -0.00010 0.00032 23 2 C 1S 0.00007 -0.00001 0.00000 -0.00001 0.99570 24 2S -0.00026 0.00001 -0.00004 -0.00011 0.01613 25 3S 0.00470 -0.00109 -0.00031 0.00133 -0.02020 26 4PX 0.00000 0.00000 0.00001 0.00001 -0.00012 27 4PY 0.00013 -0.00004 0.00001 0.00004 -0.00231 28 4PZ 0.00011 0.00000 -0.00002 0.00004 -0.00200 29 5PX 0.00000 -0.00001 -0.00002 -0.00004 -0.00016 30 5PY -0.00117 -0.00017 -0.00008 0.00049 -0.00365 31 5PZ -0.00099 0.00011 -0.00032 0.00042 -0.00322 32 3 O 1S 0.98605 -0.15920 -0.00262 -0.00137 -0.00020 33 2S 0.00675 -0.00108 -0.00001 -0.00001 0.00018 34 3S -0.00551 0.00084 -0.00003 0.00002 -0.00086 35 4PX 0.00007 -0.00001 0.00000 0.00000 -0.00003 36 4PY 0.00134 -0.00021 -0.00001 0.00000 -0.00042 37 4PZ 0.00116 -0.00019 0.00000 0.00000 -0.00037 38 5PX -0.00010 0.00002 0.00000 0.00002 0.00002 39 5PY -0.00149 0.00028 0.00001 -0.00007 -0.00004 40 5PZ -0.00130 0.00021 0.00003 -0.00005 -0.00002 41 4 C 1S -0.00001 0.00000 0.00000 0.00007 -0.05715 42 2S -0.00011 -0.00002 -0.00004 -0.00026 -0.00129 43 3S 0.00127 -0.00052 -0.00026 0.00482 0.00083 44 4PX -0.00001 0.00000 0.00000 0.00000 0.00001 45 4PY -0.00005 -0.00001 0.00002 -0.00013 0.00004 46 4PZ -0.00004 0.00003 -0.00002 -0.00011 0.00004 47 5PX 0.00004 0.00001 0.00001 0.00000 -0.00009 48 5PY -0.00046 0.00017 0.00037 0.00113 0.00003 49 5PZ -0.00035 0.00039 0.00007 0.00099 -0.00001 50 5 O 1S 0.00174 0.00193 0.01600 0.99870 0.00001 51 2S 0.00001 0.00002 0.00012 0.00684 -0.00009 52 3S 0.00000 -0.00006 -0.00014 -0.00557 0.00021 53 4PX 0.00000 0.00000 0.00000 -0.00007 -0.00001 54 4PY -0.00001 0.00000 -0.00002 -0.00135 0.00003 55 4PZ -0.00001 -0.00001 -0.00001 -0.00117 0.00003 56 5PX -0.00002 0.00000 0.00000 0.00010 0.00004 57 5PY 0.00007 -0.00002 -0.00001 0.00152 -0.00025 58 5PZ 0.00005 -0.00004 0.00002 0.00131 -0.00020 59 6 C 1S 0.00001 0.00007 -0.00001 0.00000 -0.02281 60 2S -0.00007 -0.00025 -0.00011 -0.00003 -0.00058 61 3S 0.00043 0.00481 0.00134 -0.00036 0.00318 62 4PX 0.00000 0.00000 0.00000 0.00000 0.00003 63 4PY 0.00000 0.00012 0.00004 0.00002 0.00013 64 4PZ -0.00003 -0.00013 -0.00005 0.00002 -0.00002 65 5PX 0.00001 0.00000 0.00002 0.00001 -0.00013 66 5PY -0.00050 -0.00092 0.00042 -0.00005 0.00277 67 5PZ 0.00028 0.00112 -0.00047 0.00035 -0.00071 68 7 O 1S 0.15919 0.98605 -0.00291 -0.00214 0.00000 69 2S 0.00110 0.00675 -0.00002 -0.00001 -0.00011 70 3S -0.00094 -0.00550 0.00002 -0.00003 0.00052 71 4PX -0.00001 -0.00004 0.00000 0.00000 0.00000 72 4PY 0.00019 0.00116 0.00000 -0.00001 0.00008 73 4PZ -0.00021 -0.00133 0.00000 0.00000 -0.00003 74 5PX 0.00001 0.00006 -0.00001 0.00000 0.00002 75 5PY -0.00018 -0.00131 -0.00006 0.00001 -0.00053 76 5PZ 0.00023 0.00150 0.00006 -0.00004 0.00002 77 8 C 1S 0.00000 -0.00001 0.00007 0.00000 -0.01891 78 2S -0.00005 -0.00011 -0.00026 -0.00002 -0.00054 79 3S -0.00010 0.00141 0.00480 -0.00043 0.00330 80 4PX 0.00000 0.00000 0.00000 0.00000 0.00003 81 4PY -0.00002 -0.00004 -0.00011 0.00002 0.00001 82 4PZ -0.00001 0.00005 0.00013 0.00001 0.00012 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-0.000013 0.000000 -0.000011 -0.000001 -0.000009 26 H 0.001498 0.000023 -0.000001 -0.000036 0.000000 -0.000007 27 H 0.002451 -0.000021 0.000000 0.000436 -0.000011 0.000011 28 C -0.039049 -0.002887 0.001572 0.000298 -0.000005 -0.000257 29 H 0.001687 0.000688 -0.000172 -0.000003 0.000000 -0.000026 30 H 0.003946 0.000153 -0.000002 -0.000009 0.000000 -0.000014 31 H 0.002283 -0.000063 -0.000213 0.000005 0.000000 0.000143 32 C -0.049310 0.000431 -0.000003 -0.000954 0.000221 -0.001590 33 H 0.004689 -0.000010 0.000000 0.000013 -0.000002 0.000053 34 H 0.002087 -0.000016 0.000000 0.001388 0.000171 -0.000255 35 H 0.001724 0.000020 0.000000 -0.000142 -0.000003 0.001736 7 8 9 10 11 12 1 Mo 0.007345 0.031658 0.007352 0.222980 -0.049321 0.004690 2 C -0.000518 0.001342 -0.000466 0.008479 -0.000947 0.000014 3 O 0.000051 -0.000492 0.000050 -0.001350 0.000221 -0.000002 4 C -0.000466 0.002701 -0.000518 0.006692 0.000432 -0.000010 5 O 0.000050 -0.000546 0.000051 -0.001526 -0.000003 0.000000 6 C 0.556854 -0.015844 0.000063 0.007247 0.000406 -0.000009 7 O 7.617703 0.000063 0.000000 -0.001486 -0.000006 0.000000 8 C 0.000063 5.406598 0.556814 0.008297 -0.001594 0.000053 9 O 0.000000 0.556814 7.617779 -0.001403 0.000271 -0.000002 10 P -0.001486 0.008297 -0.001403 3.574949 0.252705 -0.029261 11 C -0.000006 -0.001594 0.000271 0.252705 5.782387 0.326063 12 H 0.000000 0.000053 -0.000002 -0.029261 0.326063 0.501394 13 H 0.000000 0.001737 0.000286 -0.026438 0.341538 -0.016762 14 H 0.000000 -0.000252 -0.000023 -0.026531 0.341353 -0.016552 15 C 0.001082 0.000328 -0.000006 0.251996 -0.081468 0.000587 16 H 0.000016 -0.000007 0.000000 -0.026274 0.003115 0.000003 17 H -0.000002 -0.000009 0.000000 -0.029562 0.000643 0.001671 18 H -0.000136 0.000010 0.000000 -0.026477 0.000707 -0.000117 19 C 0.000037 -0.000269 0.000156 0.251917 -0.081526 0.000630 20 H 0.000000 -0.000014 0.000000 -0.029728 0.000724 0.001627 21 H -0.000002 -0.000026 0.000000 -0.026306 0.003159 0.000002 22 H 0.000000 0.000146 -0.000015 -0.026382 0.000707 -0.000113 23 P -0.001402 0.007242 -0.001483 -0.005222 0.000097 0.000000 24 C -0.000006 -0.002670 0.001079 0.000091 -0.000003 0.000000 25 H 0.000000 0.000130 -0.000002 0.000000 0.000000 0.000000 26 H 0.000000 0.001252 0.000017 0.000000 0.000000 0.000000 27 H 0.000000 -0.000282 -0.000136 0.000000 0.000000 0.000000 28 C 0.000153 0.000164 0.000037 0.000085 -0.000003 0.000000 29 H 0.000000 0.000027 -0.000003 0.000000 0.000000 0.000000 30 H 0.000000 -0.000014 0.000000 0.000000 0.000000 0.000000 31 H -0.000014 -0.000024 0.000000 0.000000 0.000000 0.000000 32 C 0.000275 0.000407 -0.000006 0.000097 0.000000 0.000000 33 H -0.000002 -0.000009 0.000000 0.000000 0.000000 0.000000 34 H -0.000023 0.000018 0.000000 0.000000 0.000000 0.000000 35 H 0.000285 -0.000013 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 Mo 0.001726 0.002086 -0.042438 0.001495 0.004195 0.002449 2 C -0.000143 0.001389 -0.000487 -0.000036 -0.000011 0.000428 3 O -0.000003 0.000171 0.000241 0.000000 -0.000001 -0.000012 4 C 0.000020 -0.000016 0.000323 0.000023 -0.000013 -0.000021 5 O 0.000000 0.000000 0.000012 -0.000001 0.000000 0.000000 6 C -0.000013 0.000018 -0.002670 0.001247 0.000130 -0.000280 7 O 0.000000 0.000000 0.001082 0.000016 -0.000002 -0.000136 8 C 0.001737 -0.000252 0.000328 -0.000007 -0.000009 0.000010 9 O 0.000286 -0.000023 -0.000006 0.000000 0.000000 0.000000 10 P -0.026438 -0.026531 0.251996 -0.026274 -0.029562 -0.026477 11 C 0.341538 0.341353 -0.081468 0.003115 0.000643 0.000707 12 H -0.016762 -0.016552 0.000587 0.000003 0.001671 -0.000117 13 H 0.453523 -0.013500 0.003050 -0.000024 0.000007 -0.000011 14 H -0.013500 0.454192 0.000669 -0.000011 -0.000100 0.000343 15 C 0.003050 0.000669 5.774820 0.341744 0.326971 0.341109 16 H -0.000024 -0.000011 0.341744 0.455591 -0.017131 -0.013531 17 H 0.000007 -0.000100 0.326971 -0.017131 0.501083 -0.016538 18 H -0.000011 0.000343 0.341109 -0.013531 -0.016538 0.456557 19 C 0.000683 0.003061 -0.081861 0.000665 0.000790 0.003123 20 H -0.000089 0.000006 0.000795 -0.000084 0.001505 0.000001 21 H -0.000012 -0.000024 0.000682 0.000397 -0.000096 -0.000012 22 H 0.000352 -0.000012 0.003156 -0.000012 0.000001 -0.000025 23 P 0.000000 0.000000 0.000090 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 -0.000003 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 C 0.000000 0.000000 -0.000003 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 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 0.000000 0.000000 19 20 21 22 23 24 1 Mo -0.039142 0.003956 0.001688 0.002287 0.223004 -0.042575 2 C 0.000299 -0.000009 -0.000003 0.000005 0.006690 0.000325 3 O -0.000005 0.000000 0.000000 0.000000 -0.001532 0.000011 4 C -0.002892 0.000154 0.000691 -0.000066 0.008537 -0.000499 5 O 0.001568 -0.000002 -0.000172 -0.000213 -0.001353 0.000244 6 C 0.000166 -0.000014 0.000027 -0.000024 0.008239 0.000328 7 O 0.000037 0.000000 -0.000002 0.000000 -0.001402 -0.000006 8 C -0.000269 -0.000014 -0.000026 0.000146 0.007242 -0.002670 9 O 0.000156 0.000000 0.000000 -0.000015 -0.001483 0.001079 10 P 0.251917 -0.029728 -0.026306 -0.026382 -0.005222 0.000091 11 C -0.081526 0.000724 0.003159 0.000707 0.000097 -0.000003 12 H 0.000630 0.001627 0.000002 -0.000113 0.000000 0.000000 13 H 0.000683 -0.000089 -0.000012 0.000352 0.000000 0.000000 14 H 0.003061 0.000006 -0.000024 -0.000012 0.000000 0.000000 15 C -0.081861 0.000795 0.000682 0.003156 0.000090 0.000000 16 H 0.000665 -0.000084 0.000397 -0.000012 0.000000 0.000000 17 H 0.000790 0.001505 -0.000096 0.000001 0.000000 0.000000 18 H 0.003123 0.000001 -0.000012 -0.000025 0.000000 0.000000 19 C 5.771215 0.327158 0.341499 0.341077 0.000086 -0.000003 20 H 0.327158 0.501263 -0.017106 -0.016690 0.000000 0.000000 21 H 0.341499 -0.017106 0.457081 -0.013512 0.000000 0.000000 22 H 0.341077 -0.016690 -0.013512 0.457272 0.000000 0.000000 23 P 0.000086 0.000000 0.000000 0.000000 3.574914 0.251936 24 C -0.000003 0.000000 0.000000 0.000000 0.251936 5.774995 25 H 0.000000 0.000000 0.000000 0.000000 -0.029578 0.326913 26 H 0.000000 0.000000 0.000000 0.000000 -0.026271 0.341742 27 H 0.000000 0.000000 0.000000 0.000000 -0.026477 0.341131 28 C 0.000000 0.000000 0.000000 0.000000 0.251994 -0.081857 29 H 0.000000 0.000000 0.000000 0.000000 -0.026310 0.000678 30 H 0.000000 0.000000 0.000000 0.000000 -0.029709 0.000795 31 H 0.000000 0.000000 0.000000 0.000000 -0.026385 0.003158 32 C -0.000003 0.000000 0.000000 0.000000 0.252694 -0.081414 33 H 0.000000 0.000000 0.000000 0.000000 -0.029262 0.000575 34 H 0.000000 0.000000 0.000000 0.000000 -0.026529 0.000671 35 H 0.000000 0.000000 0.000000 0.000000 -0.026439 0.003050 25 26 27 28 29 30 1 Mo 0.004208 0.001498 0.002451 -0.039049 0.001687 0.003946 2 C -0.000013 0.000023 -0.000021 -0.002887 0.000688 0.000153 3 O 0.000000 -0.000001 0.000000 0.001572 -0.000172 -0.000002 4 C -0.000011 -0.000036 0.000436 0.000298 -0.000003 -0.000009 5 O -0.000001 0.000000 -0.000011 -0.000005 0.000000 0.000000 6 C -0.000009 -0.000007 0.000011 -0.000257 -0.000026 -0.000014 7 O 0.000000 0.000000 0.000000 0.000153 0.000000 0.000000 8 C 0.000130 0.001252 -0.000282 0.000164 0.000027 -0.000014 9 O -0.000002 0.000017 -0.000136 0.000037 -0.000003 0.000000 10 P 0.000000 0.000000 0.000000 0.000085 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000003 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 -0.000003 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 P -0.029578 -0.026271 -0.026477 0.251994 -0.026310 -0.029709 24 C 0.326913 0.341742 0.341131 -0.081857 0.000678 0.000795 25 H 0.501190 -0.017139 -0.016532 0.000788 -0.000095 0.001506 26 H -0.017139 0.455595 -0.013528 0.000669 0.000397 -0.000084 27 H -0.016532 -0.013528 0.456455 0.003121 -0.000012 0.000001 28 C 0.000788 0.000669 0.003121 5.771059 0.341497 0.327222 29 H -0.000095 0.000397 -0.000012 0.341497 0.457063 -0.017094 30 H 0.001506 -0.000084 0.000001 0.327222 -0.017094 0.501144 31 H 0.000000 -0.000012 -0.000025 0.341055 -0.013516 -0.016695 32 C 0.000645 0.003114 0.000704 -0.081572 0.003160 0.000721 33 H 0.001674 0.000003 -0.000116 0.000644 0.000002 0.001622 34 H -0.000100 -0.000011 0.000342 0.003061 -0.000024 0.000006 35 H 0.000007 -0.000024 -0.000011 0.000680 -0.000012 -0.000089 31 32 33 34 35 1 Mo 0.002283 -0.049310 0.004689 0.002087 0.001724 2 C -0.000063 0.000431 -0.000010 -0.000016 0.000020 3 O -0.000213 -0.000003 0.000000 0.000000 0.000000 4 C 0.000005 -0.000954 0.000013 0.001388 -0.000142 5 O 0.000000 0.000221 -0.000002 0.000171 -0.000003 6 C 0.000143 -0.001590 0.000053 -0.000255 0.001736 7 O -0.000014 0.000275 -0.000002 -0.000023 0.000285 8 C -0.000024 0.000407 -0.000009 0.000018 -0.000013 9 O 0.000000 -0.000006 0.000000 0.000000 0.000000 10 P 0.000000 0.000097 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 -0.000003 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 -0.000003 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 P -0.026385 0.252694 -0.029262 -0.026529 -0.026439 24 C 0.003158 -0.081414 0.000575 0.000671 0.003050 25 H 0.000000 0.000645 0.001674 -0.000100 0.000007 26 H -0.000012 0.003114 0.000003 -0.000011 -0.000024 27 H -0.000025 0.000704 -0.000116 0.000342 -0.000011 28 C 0.341055 -0.081572 0.000644 0.003061 0.000680 29 H -0.013516 0.003160 0.000002 -0.000024 -0.000012 30 H -0.016695 0.000721 0.001622 0.000006 -0.000089 31 H 0.457358 0.000710 -0.000114 -0.000012 0.000353 32 C 0.000710 5.782373 0.326067 0.341370 0.341524 33 H -0.000114 0.326067 0.501390 -0.016551 -0.016764 34 H -0.000012 0.341370 -0.016551 0.454134 -0.013500 35 H 0.000353 0.341524 -0.016764 -0.013500 0.453585 Mulliken atomic charges: 1 1 Mo 0.004409 2 C 0.001710 3 O -0.178955 4 C 0.001575 5 O -0.178987 6 C 0.003140 7 O -0.179852 8 C 0.003078 9 O -0.179895 10 P 0.672410 11 C -0.839658 12 H 0.226094 13 H 0.254074 14 H 0.253731 15 C -0.838720 16 H 0.252812 17 H 0.226466 18 H 0.252433 19 C -0.838427 20 H 0.226548 21 H 0.252045 22 H 0.252061 23 P 0.672426 24 C -0.838696 25 H 0.226418 26 H 0.252803 27 H 0.252500 28 C -0.838466 29 H 0.252069 30 H 0.226596 31 H 0.252008 32 C -0.839657 33 H 0.226097 34 H 0.253775 35 H 0.254034 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Mo 0.004409 2 C 0.001710 3 O -0.178955 4 C 0.001575 5 O -0.178987 6 C 0.003140 7 O -0.179852 8 C 0.003078 9 O -0.179895 10 P 0.672410 11 C -0.105758 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.107010 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 C -0.107774 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 P 0.672426 24 C -0.106974 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 C -0.107793 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 C -0.105751 33 H 0.000000 34 H 0.000000 35 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 Mo -2.297045 2 C 1.245170 3 O -0.912677 4 C 1.245170 5 O -0.912753 6 C 1.246663 7 O -0.914378 8 C 1.246620 9 O -0.914427 10 P 1.008926 11 C -0.242162 12 H -0.013562 13 H 0.043278 14 H 0.041155 15 C -0.239167 16 H 0.041623 17 H -0.015027 18 H 0.036974 19 C -0.237665 20 H -0.016031 21 H 0.038982 22 H 0.036490 23 P 1.008910 24 C -0.239149 25 H -0.015062 26 H 0.041627 27 H 0.037030 28 C -0.237682 29 H 0.038993 30 H -0.015974 31 H 0.036451 32 C -0.242158 33 H -0.013562 34 H 0.041157 35 H 0.043262 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Mo -2.297045 2 C 1.245170 3 O -0.912677 4 C 1.245170 5 O -0.912753 6 C 1.246663 7 O -0.914378 8 C 1.246620 9 O -0.914427 10 P 1.008926 11 C -0.171290 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.175598 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 C -0.178224 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 P 1.008910 24 C -0.175555 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 C -0.178213 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 C -0.171301 33 H 0.000000 34 H 0.000000 35 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 5088.4403 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0028 Z= -0.0005 Tot= 0.0028 Quadrupole moment (field-independent basis, Debye-Ang): XX= -101.2011 YY= -145.8796 ZZ= -145.8692 XY= -0.3738 XZ= -1.0680 YZ= 0.0207 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 29.7822 YY= -14.8963 ZZ= -14.8859 XY= -0.3738 XZ= -1.0680 YZ= 0.0207 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= -0.0225 ZZZ= 0.0012 XYY= -0.0029 XXY= -0.0293 XXZ= -0.0032 XZZ= -0.0025 YZZ= -0.0043 YYZ= -0.0024 XYZ= -0.0049 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3835.3121 YYYY= -1654.2323 ZZZZ= -1650.7930 XXXY= -0.6754 XXXZ= -1.1458 YYYX= -3.5522 YYYZ= -20.9724 ZZZX= -14.8379 ZZZY= 21.2678 XXYY= -941.6110 XXZZ= -941.2832 YYZZ= -649.3369 XXYZ= -0.0416 YYXZ= 3.0892 ZZXY= -0.4707 N-N= 1.240310598451D+03 E-N=-4.259568784005D+03 KE= 7.159278259926D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.20765 29.12432 2 (A)--O -19.20765 29.12432 3 (A)--O -19.20762 29.12431 4 (A)--O -19.20761 29.12433 5 (A)--O -10.29585 15.96803 6 (A)--O -10.29581 15.96807 7 (A)--O -10.29576 15.96806 8 (A)--O -10.29573 15.96815 9 (A)--O -10.19423 15.96374 10 (A)--O -10.19418 15.96373 11 (A)--O -10.19393 15.96377 12 (A)--O -10.19389 15.96377 13 (A)--O -10.19336 15.96377 14 (A)--O -10.19336 15.96377 15 (A)--O -2.44020 1.18098 16 (A)--O -1.46991 1.79400 17 (A)--O -1.46984 1.79399 18 (A)--O -1.45843 1.81238 19 (A)--O -1.12092 2.81287 20 (A)--O -1.12020 2.82158 21 (A)--O -1.11984 2.81906 22 (A)--O -1.11980 2.81903 23 (A)--O -0.78241 0.91813 24 (A)--O -0.78171 0.92652 25 (A)--O -0.70834 1.30248 26 (A)--O -0.70832 1.30292 27 (A)--O -0.70791 1.30249 28 (A)--O -0.70788 1.30324 29 (A)--O -0.57088 1.28207 30 (A)--O -0.55938 0.84012 31 (A)--O -0.55324 1.62570 32 (A)--O -0.54210 2.38320 33 (A)--O -0.53232 2.51637 34 (A)--O -0.53229 2.51656 35 (A)--O -0.46082 1.26380 36 (A)--O -0.45839 0.93640 37 (A)--O -0.44668 1.16468 38 (A)--O -0.44657 1.14942 39 (A)--O -0.44405 1.00437 40 (A)--O -0.44402 1.54416 41 (A)--O -0.44351 1.59033 42 (A)--O -0.44259 0.93223 43 (A)--O -0.43873 1.86190 44 (A)--O -0.43186 1.48186 45 (A)--O -0.43135 1.50205 46 (A)--O -0.43094 1.76839 47 (A)--O -0.43007 1.80066 48 (A)--O -0.42593 1.73943 49 (A)--O -0.42556 1.80936 50 (A)--O -0.41880 2.03882 51 (A)--O -0.41815 1.09675 52 (A)--O -0.41585 1.30280 53 (A)--O -0.41501 1.20752 54 (A)--O -0.41415 1.23224 55 (A)--O -0.40556 1.04140 56 (A)--O -0.40501 1.06623 57 (A)--O -0.37333 1.85635 58 (A)--O -0.37319 1.85605 59 (A)--O -0.35123 1.05925 60 (A)--O -0.35098 1.05820 61 (A)--O -0.34800 1.12257 62 (A)--O -0.34757 1.12540 63 (A)--O -0.31400 0.97779 64 (A)--O -0.27123 0.93298 65 (A)--O -0.22245 1.79541 66 (A)--O -0.20316 1.70919 67 (A)--O -0.20291 1.71011 68 (A)--V -0.05609 1.76465 69 (A)--V -0.04055 1.95096 70 (A)--V -0.04045 1.95193 71 (A)--V -0.03162 1.99175 72 (A)--V 0.01479 2.24019 73 (A)--V 0.01742 0.50806 74 (A)--V 0.02266 1.50833 75 (A)--V 0.02649 0.56555 76 (A)--V 0.02719 0.55260 77 (A)--V 0.03952 2.27634 78 (A)--V 0.03974 2.28285 79 (A)--V 0.04912 2.20770 80 (A)--V 0.05817 1.11937 81 (A)--V 0.05857 0.91996 82 (A)--V 0.05901 0.96906 83 (A)--V 0.06750 1.19502 84 (A)--V 0.06803 1.20289 85 (A)--V 0.08603 2.32838 86 (A)--V 0.09353 1.02844 87 (A)--V 0.09602 1.09303 88 (A)--V 0.14184 0.73216 89 (A)--V 0.14580 0.71512 90 (A)--V 0.14830 0.80746 91 (A)--V 0.15012 0.76235 92 (A)--V 0.15368 0.90103 93 (A)--V 0.18038 1.06553 94 (A)--V 0.18064 1.20753 95 (A)--V 0.18288 1.18924 96 (A)--V 0.18770 1.23340 97 (A)--V 0.19021 0.84889 98 (A)--V 0.19444 0.86229 99 (A)--V 0.19662 1.32628 100 (A)--V 0.20414 1.14805 101 (A)--V 0.21927 1.11215 102 (A)--V 0.22281 1.25245 103 (A)--V 0.23379 1.19537 104 (A)--V 0.23629 1.26497 105 (A)--V 0.23667 1.35467 106 (A)--V 0.24305 1.21488 107 (A)--V 0.24840 1.37194 108 (A)--V 0.25237 1.36677 109 (A)--V 0.25859 1.30875 110 (A)--V 0.27160 1.29617 111 (A)--V 0.28027 1.43405 112 (A)--V 0.28141 1.43253 113 (A)--V 0.28223 1.53236 114 (A)--V 0.28456 1.51853 115 (A)--V 0.29560 1.48411 116 (A)--V 0.31676 1.23379 117 (A)--V 0.31812 1.24954 118 (A)--V 0.32602 1.55144 119 (A)--V 0.33110 1.43109 120 (A)--V 0.34021 1.36980 121 (A)--V 0.36120 1.25866 122 (A)--V 0.36341 1.69561 123 (A)--V 0.36404 1.67597 124 (A)--V 0.36570 1.40855 125 (A)--V 0.36728 1.36981 126 (A)--V 0.37249 1.29350 127 (A)--V 0.39549 1.48383 128 (A)--V 0.39875 1.53601 129 (A)--V 0.41363 1.68025 130 (A)--V 0.42369 1.05530 131 (A)--V 0.42951 1.20027 132 (A)--V 0.46818 1.71114 133 (A)--V 0.47224 1.60672 134 (A)--V 0.47823 1.78657 135 (A)--V 0.47908 1.60456 136 (A)--V 0.49612 1.68280 137 (A)--V 0.50902 1.67598 138 (A)--V 0.52686 1.60412 139 (A)--V 0.55781 1.91383 140 (A)--V 0.55897 1.92423 141 (A)--V 0.58387 2.73670 142 (A)--V 0.58641 1.48845 143 (A)--V 0.58780 1.96410 144 (A)--V 0.60378 2.39564 145 (A)--V 0.60450 2.43071 146 (A)--V 0.60941 2.09479 147 (A)--V 0.67982 2.00373 148 (A)--V 0.68772 3.12968 149 (A)--V 0.69110 1.79344 150 (A)--V 0.69729 2.86590 151 (A)--V 0.69760 2.18043 152 (A)--V 0.71376 3.41655 153 (A)--V 0.71493 1.81947 154 (A)--V 0.71670 3.38866 155 (A)--V 0.72435 1.83847 156 (A)--V 0.80309 2.61569 157 (A)--V 0.82962 2.07594 158 (A)--V 0.84235 2.00829 159 (A)--V 0.84481 2.17016 160 (A)--V 0.84685 2.53679 161 (A)--V 0.86327 2.47613 162 (A)--V 0.87917 2.41265 163 (A)--V 0.88623 2.09697 164 (A)--V 0.91797 2.43438 165 (A)--V 0.93044 2.41497 166 (A)--V 0.96183 2.61624 167 (A)--V 0.96248 2.31399 168 (A)--V 0.96882 2.64201 169 (A)--V 1.05635 2.86642 170 (A)--V 1.07327 2.54161 171 (A)--V 1.09405 2.57254 172 (A)--V 1.10399 2.73826 173 (A)--V 1.10605 2.78443 174 (A)--V 1.10808 2.74479 175 (A)--V 1.11218 2.72598 176 (A)--V 1.13346 2.65460 177 (A)--V 1.13823 2.69353 178 (A)--V 1.14126 2.68390 179 (A)--V 1.15337 2.62990 180 (A)--V 1.15385 2.62466 181 (A)--V 1.16014 2.70749 182 (A)--V 1.16314 2.62381 183 (A)--V 1.17529 2.65639 184 (A)--V 1.18011 2.65119 185 (A)--V 1.18034 2.69258 186 (A)--V 1.18481 2.66724 187 (A)--V 1.22965 2.56374 188 (A)--V 1.25673 2.92681 189 (A)--V 1.26028 2.57363 190 (A)--V 1.26180 2.50147 191 (A)--V 1.31337 2.62881 192 (A)--V 1.33712 2.67708 193 (A)--V 1.36735 2.73042 194 (A)--V 1.75871 4.20371 195 (A)--V 1.81881 4.23858 196 (A)--V 1.82814 4.23639 197 (A)--V 1.85024 4.25525 198 (A)--V 13.26316 3.36565 199 (A)--V 17.19201 3.74031 200 (A)--V 18.95040 4.17444 Total kinetic energy from orbitals= 7.159278259926D+02 Exact polarizability: 223.436 0.825 211.964 2.339 0.018 211.759 Approx polarizability: 281.951 4.014 490.380 11.350 -0.086 489.945 ******************************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: Trans PMe3 Frequency Storage needed: 123910 in NPA, 161847 in NBO ( 395175605 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Mo 1 S Cor( 4S) 1.97839 -2.29705 2 Mo 1 S Val( 5S) 0.40511 0.54441 3 Mo 1 S Ryd( 6S) 0.00269 10.93378 4 Mo 1 px Cor( 4p) 1.99385 -1.42430 5 Mo 1 px Val( 5p) 0.32555 0.38052 6 Mo 1 px Ryd( 6p) 0.00172 0.38581 7 Mo 1 py Cor( 4p) 1.99039 -1.41731 8 Mo 1 py Val( 6p) 0.37606 0.18389 9 Mo 1 py Ryd( 5p) 0.00142 0.16903 10 Mo 1 pz Cor( 4p) 1.99038 -1.41726 11 Mo 1 pz Val( 6p) 0.37556 0.18362 12 Mo 1 pz Ryd( 5p) 0.00140 0.16434 13 Mo 1 dxy Val( 4d) 1.54792 -0.15093 14 Mo 1 dxy Ryd( 5d) 0.00287 0.55665 15 Mo 1 dxz Val( 4d) 1.54846 -0.15082 16 Mo 1 dxz Ryd( 5d) 0.00283 0.55451 17 Mo 1 dyz Val( 4d) 1.10464 -0.18969 18 Mo 1 dyz Ryd( 5d) 0.00462 0.74724 19 Mo 1 dx2y2 Val( 4d) 1.17178 -0.14618 20 Mo 1 dx2y2 Ryd( 5d) 0.00478 0.74150 21 Mo 1 dz2 Val( 4d) 1.33628 -0.14587 22 Mo 1 dz2 Ryd( 5d) 0.00277 0.65263 23 C 2 S Cor( 1S) 1.99904 -10.15310 24 C 2 S Val( 2S) 1.16111 -0.30831 25 C 2 S Ryd( 3S) 0.02736 1.26169 26 C 2 px Val( 2p) 0.65831 -0.10609 27 C 2 px Ryd( 3p) 0.00343 0.47675 28 C 2 py Val( 2p) 0.71229 -0.03927 29 C 2 py Ryd( 3p) 0.01286 0.65755 30 C 2 pz Val( 2p) 0.68771 -0.05564 31 C 2 pz Ryd( 3p) 0.01054 0.60221 32 O 3 S Cor( 1S) 1.99983 -18.95974 33 O 3 S Val( 2S) 1.72433 -0.96782 34 O 3 S Ryd( 3S) 0.00148 2.12451 35 O 3 px Val( 2p) 1.56833 -0.31181 36 O 3 px Ryd( 3p) 0.00125 0.83563 37 O 3 py Val( 2p) 1.60191 -0.35642 38 O 3 py Ryd( 3p) 0.00096 0.77602 39 O 3 pz Val( 2p) 1.58662 -0.34522 40 O 3 pz Ryd( 3p) 0.00091 0.79109 41 C 4 S Cor( 1S) 1.99904 -10.15306 42 C 4 S Val( 2S) 1.16107 -0.30826 43 C 4 S Ryd( 3S) 0.02736 1.26191 44 C 4 px Val( 2p) 0.65842 -0.10606 45 C 4 px Ryd( 3p) 0.00343 0.47681 46 C 4 py Val( 2p) 0.71228 -0.03926 47 C 4 py Ryd( 3p) 0.01286 0.65763 48 C 4 pz Val( 2p) 0.68774 -0.05561 49 C 4 pz Ryd( 3p) 0.01054 0.60230 50 O 5 S Cor( 1S) 1.99983 -18.95971 51 O 5 S Val( 2S) 1.72432 -0.96778 52 O 5 S Ryd( 3S) 0.00148 2.12443 53 O 5 px Val( 2p) 1.56839 -0.31178 54 O 5 px Ryd( 3p) 0.00125 0.83571 55 O 5 py Val( 2p) 1.60188 -0.35638 56 O 5 py Ryd( 3p) 0.00096 0.77609 57 O 5 pz Val( 2p) 1.58662 -0.34519 58 O 5 pz Ryd( 3p) 0.00091 0.79109 59 C 6 S Cor( 1S) 1.99904 -10.15298 60 C 6 S Val( 2S) 1.16119 -0.30832 61 C 6 S Ryd( 3S) 0.02728 1.25732 62 C 6 px Val( 2p) 0.65780 -0.10610 63 C 6 px Ryd( 3p) 0.00341 0.47843 64 C 6 py Val( 2p) 0.68775 -0.05561 65 C 6 py Ryd( 3p) 0.01066 0.59839 66 C 6 pz Val( 2p) 0.71249 -0.03927 67 C 6 pz Ryd( 3p) 0.01282 0.66298 68 O 7 S Cor( 1S) 1.99983 -18.95967 69 O 7 S Val( 2S) 1.72422 -0.96779 70 O 7 S Ryd( 3S) 0.00147 2.13298 71 O 7 px Val( 2p) 1.56841 -0.31185 72 O 7 px Ryd( 3p) 0.00124 0.83194 73 O 7 py Val( 2p) 1.58674 -0.34534 74 O 7 py Ryd( 3p) 0.00090 0.79053 75 O 7 pz Val( 2p) 1.60217 -0.35649 76 O 7 pz Ryd( 3p) 0.00097 0.77516 77 C 8 S Cor( 1S) 1.99904 -10.15295 78 C 8 S Val( 2S) 1.16115 -0.30828 79 C 8 S Ryd( 3S) 0.02728 1.25745 80 C 8 px Val( 2p) 0.65790 -0.10609 81 C 8 px Ryd( 3p) 0.00341 0.47841 82 C 8 py Val( 2p) 0.68773 -0.05561 83 C 8 py Ryd( 3p) 0.01065 0.59839 84 C 8 pz Val( 2p) 0.71253 -0.03925 85 C 8 pz Ryd( 3p) 0.01282 0.66311 86 O 9 S Cor( 1S) 1.99983 -18.95965 87 O 9 S Val( 2S) 1.72421 -0.96776 88 O 9 S Ryd( 3S) 0.00147 2.13307 89 O 9 px Val( 2p) 1.56846 -0.31183 90 O 9 px Ryd( 3p) 0.00125 0.83197 91 O 9 py Val( 2p) 1.58671 -0.34531 92 O 9 py Ryd( 3p) 0.00090 0.79055 93 O 9 pz Val( 2p) 1.60217 -0.35647 94 O 9 pz Ryd( 3p) 0.00097 0.77515 95 P 10 S Val( 3S) 1.18138 -0.22837 96 P 10 S Ryd( 4S) 0.00157 16.22343 97 P 10 px Val( 3p) 1.09431 -0.09843 98 P 10 px Ryd( 4p) 0.00580 0.70213 99 P 10 py Val( 3p) 0.77338 -0.09343 100 P 10 py Ryd( 4p) 0.00260 0.69313 101 P 10 pz Val( 3p) 0.77348 -0.09413 102 P 10 pz Ryd( 4p) 0.00265 0.68285 103 C 11 S Cor( 1S) 1.99937 -10.07007 104 C 11 S Val( 2S) 1.18591 -0.32192 105 C 11 S Ryd( 3S) 0.00159 1.06473 106 C 11 px Val( 2p) 1.24243 -0.10369 107 C 11 px Ryd( 3p) 0.00171 0.36262 108 C 11 py Val( 2p) 1.27041 -0.10213 109 C 11 py Ryd( 3p) 0.00176 0.34037 110 C 11 pz Val( 2p) 1.21126 -0.11843 111 C 11 pz Ryd( 3p) 0.00385 0.31301 112 H 12 S Val( 1S) 0.76560 0.08138 113 H 12 S Ryd( 2S) 0.00136 0.85011 114 H 13 S Val( 1S) 0.75059 0.09173 115 H 13 S Ryd( 2S) 0.00073 0.89290 116 H 14 S Val( 1S) 0.75087 0.09170 117 H 14 S Ryd( 2S) 0.00069 0.88834 118 C 15 S Cor( 1S) 1.99937 -10.07070 119 C 15 S Val( 2S) 1.18620 -0.32263 120 C 15 S Ryd( 3S) 0.00155 1.07710 121 C 15 px Val( 2p) 1.24224 -0.10334 122 C 15 px Ryd( 3p) 0.00176 0.37165 123 C 15 py Val( 2p) 1.22439 -0.11556 124 C 15 py Ryd( 3p) 0.00341 0.31995 125 C 15 pz Val( 2p) 1.25746 -0.10652 126 C 15 pz Ryd( 3p) 0.00227 0.33284 127 H 16 S Val( 1S) 0.75024 0.09119 128 H 16 S Ryd( 2S) 0.00071 0.88096 129 H 17 S Val( 1S) 0.76533 0.08149 130 H 17 S Ryd( 2S) 0.00136 0.85953 131 H 18 S Val( 1S) 0.75079 0.09140 132 H 18 S Ryd( 2S) 0.00065 0.87197 133 C 19 S Cor( 1S) 1.99937 -10.07097 134 C 19 S Val( 2S) 1.18631 -0.32290 135 C 19 S Ryd( 3S) 0.00154 1.08579 136 C 19 px Val( 2p) 1.24220 -0.10299 137 C 19 px Ryd( 3p) 0.00179 0.37872 138 C 19 py Val( 2p) 1.22699 -0.11521 139 C 19 py Ryd( 3p) 0.00333 0.32163 140 C 19 pz Val( 2p) 1.25483 -0.10758 141 C 19 pz Ryd( 3p) 0.00237 0.33122 142 H 20 S Val( 1S) 0.76525 0.08163 143 H 20 S Ryd( 2S) 0.00136 0.86550 144 H 21 S Val( 1S) 0.75027 0.09100 145 H 21 S Ryd( 2S) 0.00069 0.87215 146 H 22 S Val( 1S) 0.75052 0.09129 147 H 22 S Ryd( 2S) 0.00065 0.86730 148 P 23 S Val( 3S) 1.18135 -0.22835 149 P 23 S Ryd( 4S) 0.00157 16.22353 150 P 23 px Val( 3p) 1.09430 -0.09843 151 P 23 px Ryd( 4p) 0.00580 0.70210 152 P 23 py Val( 3p) 0.77339 -0.09343 153 P 23 py Ryd( 4p) 0.00260 0.69308 154 P 23 pz Val( 3p) 0.77348 -0.09413 155 P 23 pz Ryd( 4p) 0.00265 0.68288 156 C 24 S Cor( 1S) 1.99937 -10.07065 157 C 24 S Val( 2S) 1.18619 -0.32257 158 C 24 S Ryd( 3S) 0.00156 1.07713 159 C 24 px Val( 2p) 1.24230 -0.10328 160 C 24 px Ryd( 3p) 0.00176 0.37202 161 C 24 py Val( 2p) 1.22420 -0.11559 162 C 24 py Ryd( 3p) 0.00341 0.31990 163 C 24 pz Val( 2p) 1.25758 -0.10644 164 C 24 pz Ryd( 3p) 0.00226 0.33295 165 H 25 S Val( 1S) 0.76537 0.08153 166 H 25 S Ryd( 2S) 0.00136 0.85960 167 H 26 S Val( 1S) 0.75025 0.09121 168 H 26 S Ryd( 2S) 0.00071 0.88109 169 H 27 S Val( 1S) 0.75078 0.09146 170 H 27 S Ryd( 2S) 0.00065 0.87221 171 C 28 S Cor( 1S) 1.99937 -10.07101 172 C 28 S Val( 2S) 1.18632 -0.32296 173 C 28 S Ryd( 3S) 0.00154 1.08571 174 C 28 px Val( 2p) 1.24216 -0.10306 175 C 28 px Ryd( 3p) 0.00179 0.37834 176 C 28 py Val( 2p) 1.22718 -0.11519 177 C 28 py Ryd( 3p) 0.00333 0.32167 178 C 28 pz Val( 2p) 1.25470 -0.10766 179 C 28 pz Ryd( 3p) 0.00238 0.33109 180 H 29 S Val( 1S) 0.75026 0.09097 181 H 29 S Ryd( 2S) 0.00069 0.87207 182 H 30 S Val( 1S) 0.76521 0.08159 183 H 30 S Ryd( 2S) 0.00136 0.86539 184 H 31 S Val( 1S) 0.75053 0.09123 185 H 31 S Ryd( 2S) 0.00065 0.86716 186 C 32 S Cor( 1S) 1.99937 -10.07007 187 C 32 S Val( 2S) 1.18591 -0.32192 188 C 32 S Ryd( 3S) 0.00159 1.06477 189 C 32 px Val( 2p) 1.24243 -0.10369 190 C 32 px Ryd( 3p) 0.00172 0.36269 191 C 32 py Val( 2p) 1.27041 -0.10213 192 C 32 py Ryd( 3p) 0.00176 0.34036 193 C 32 pz Val( 2p) 1.21126 -0.11843 194 C 32 pz Ryd( 3p) 0.00385 0.31302 195 H 33 S Val( 1S) 0.76560 0.08138 196 H 33 S Ryd( 2S) 0.00136 0.85014 197 H 34 S Val( 1S) 0.75085 0.09172 198 H 34 S Ryd( 2S) 0.00069 0.88836 199 H 35 S Val( 1S) 0.75061 0.09171 200 H 35 S Ryd( 2S) 0.00073 0.89281 [ 48 electrons found in the effective core potential] WARNING: 4 low occupancy (<1.9990e) core orbitals found on Mo 1 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 -2.16950 35.95302 8.19138 0.02510 44.16950 C 2 0.72735 1.99904 3.21942 0.05420 5.27265 O 3 -0.48562 1.99983 6.48119 0.00460 8.48562 C 4 0.72726 1.99904 3.21951 0.05419 5.27274 O 5 -0.48564 1.99983 6.48121 0.00460 8.48564 C 6 0.72757 1.99904 3.21923 0.05416 5.27243 O 7 -0.48595 1.99983 6.48153 0.00459 8.48595 C 8 0.72750 1.99904 3.21931 0.05416 5.27250 O 9 -0.48598 1.99983 6.48156 0.00459 8.48598 P 10 1.16483 10.00000 3.82254 0.01262 13.83517 C 11 -0.91829 1.99937 4.91001 0.00891 6.91829 H 12 0.23303 0.00000 0.76560 0.00136 0.76697 H 13 0.24868 0.00000 0.75059 0.00073 0.75132 H 14 0.24844 0.00000 0.75087 0.00069 0.75156 C 15 -0.91864 1.99937 4.91028 0.00899 6.91864 H 16 0.24905 0.00000 0.75024 0.00071 0.75095 H 17 0.23331 0.00000 0.76533 0.00136 0.76669 H 18 0.24856 0.00000 0.75079 0.00065 0.75144 C 19 -0.91875 1.99937 4.91034 0.00903 6.91875 H 20 0.23339 0.00000 0.76525 0.00136 0.76661 H 21 0.24904 0.00000 0.75027 0.00069 0.75096 H 22 0.24882 0.00000 0.75052 0.00065 0.75118 P 23 1.16486 10.00000 3.82252 0.01262 13.83514 C 24 -0.91863 1.99937 4.91027 0.00899 6.91863 H 25 0.23327 0.00000 0.76537 0.00136 0.76673 H 26 0.24904 0.00000 0.75025 0.00071 0.75096 H 27 0.24858 0.00000 0.75078 0.00065 0.75142 C 28 -0.91876 1.99937 4.91036 0.00903 6.91876 H 29 0.24906 0.00000 0.75026 0.00069 0.75094 H 30 0.23343 0.00000 0.76521 0.00136 0.76657 H 31 0.24881 0.00000 0.75053 0.00065 0.75119 C 32 -0.91829 1.99937 4.91001 0.00891 6.91829 H 33 0.23304 0.00000 0.76560 0.00136 0.76696 H 34 0.24846 0.00000 0.75085 0.00069 0.75154 H 35 0.24866 0.00000 0.75061 0.00073 0.75134 ======================================================================= * Total * 0.00000 83.94472 97.69957 0.35571 182.00000 Natural Population -------------------------------------------------------- Effective Core 48.00000 Core 35.94472 ( 99.8464% of 36) Valence 97.69957 ( 99.6934% of 98) Natural Minimal Basis 181.64429 ( 99.8046% of 182) Natural Rydberg Basis 0.35571 ( 0.1954% of 182) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Mo 1 [core]5S( 0.41)4d( 6.71)5p( 0.33)5d( 0.02)6p( 0.75) C 2 [core]2S( 1.16)2p( 2.06)3S( 0.03)3p( 0.03) O 3 [core]2S( 1.72)2p( 4.76) C 4 [core]2S( 1.16)2p( 2.06)3S( 0.03)3p( 0.03) O 5 [core]2S( 1.72)2p( 4.76) C 6 [core]2S( 1.16)2p( 2.06)3S( 0.03)3p( 0.03) O 7 [core]2S( 1.72)2p( 4.76) C 8 [core]2S( 1.16)2p( 2.06)3S( 0.03)3p( 0.03) O 9 [core]2S( 1.72)2p( 4.76) P 10 [core]3S( 1.18)3p( 2.64)4p( 0.01) C 11 [core]2S( 1.19)2p( 3.72)3p( 0.01) H 12 1S( 0.77) H 13 1S( 0.75) H 14 1S( 0.75) C 15 [core]2S( 1.19)2p( 3.72)3p( 0.01) H 16 1S( 0.75) H 17 1S( 0.77) H 18 1S( 0.75) C 19 [core]2S( 1.19)2p( 3.72)3p( 0.01) H 20 1S( 0.77) H 21 1S( 0.75) H 22 1S( 0.75) P 23 [core]3S( 1.18)3p( 2.64)4p( 0.01) C 24 [core]2S( 1.19)2p( 3.72)3p( 0.01) H 25 1S( 0.77) H 26 1S( 0.75) H 27 1S( 0.75) C 28 [core]2S( 1.19)2p( 3.72)3p( 0.01) H 29 1S( 0.75) H 30 1S( 0.77) H 31 1S( 0.75) C 32 [core]2S( 1.19)2p( 3.72)3p( 0.01) H 33 1S( 0.77) H 34 1S( 0.75) H 35 1S( 0.75) 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) 1.90 179.41246 2.58754 18 42 0 7 5 8 0.17 2(2) 1.90 179.41246 2.58754 18 42 0 7 5 8 0.17 3(1) 1.80 179.41246 2.58754 18 42 0 7 3 8 0.17 4(2) 1.80 179.41246 2.58754 18 42 0 7 3 8 0.17 5(1) 1.70 178.99686 3.00314 18 42 0 7 3 8 0.17 6(2) 1.70 178.99657 3.00343 18 42 0 7 3 8 0.17 7(3) 1.70 178.99686 3.00314 18 42 0 7 3 8 0.17 8(1) 1.60 178.99686 3.00314 18 42 0 7 3 8 0.17 9(2) 1.60 178.99657 3.00343 18 42 0 7 3 8 0.17 10(3) 1.60 178.99686 3.00314 18 42 0 7 3 8 0.17 11(1) 1.50 176.05581 5.94419 18 35 0 14 0 8 1.07 12(2) 1.50 176.05578 5.94422 18 35 0 14 0 8 1.07 13(1) 1.90 179.41246 2.58754 18 42 0 7 5 8 0.17 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 4 low occupancy (<1.9990e) core orbitals found on Mo 1 -------------------------------------------------------- Effective Core 48.00000 Core 35.94473 ( 99.846% of 36) Valence Lewis 95.46773 ( 97.416% of 98) ================== ============================ Total Lewis 179.41246 ( 98.578% of 182) ----------------------------------------------------- Valence non-Lewis 2.37498 ( 1.305% of 182) Rydberg non-Lewis 0.21256 ( 0.117% of 182) ================== ============================ Total non-Lewis 2.58754 ( 1.422% of 182) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.91441) BD ( 1)Mo 1 - C 2 ( 29.68%) 0.5448*Mo 1 s( 16.82%)p 2.97( 50.00%)d 1.97( 33.18%) -0.0031 0.4101 0.0027 0.0001 -0.0197 -0.0015 0.0002 -0.5334 -0.0092 0.0002 -0.4636 -0.0082 0.0252 -0.0029 0.0201 -0.0022 0.4938 -0.0274 -0.2815 0.0142 0.0821 -0.0037 ( 70.32%) 0.8386* C 2 s( 69.49%)p 0.44( 30.51%) 0.0005 0.8325 -0.0433 0.0197 0.0000 0.4160 0.0266 0.3611 0.0234 2. (1.91439) BD ( 1)Mo 1 - C 4 ( 29.68%) 0.5448*Mo 1 s( 16.83%)p 2.97( 50.00%)d 1.97( 33.17%) -0.0031 0.4102 0.0028 -0.0001 0.0198 0.0015 -0.0002 0.5334 0.0092 -0.0002 0.4636 0.0082 0.0256 -0.0029 0.0204 -0.0022 0.4938 -0.0274 -0.2813 0.0142 0.0821 -0.0037 ( 70.32%) 0.8386* C 4 s( 69.49%)p 0.44( 30.51%) 0.0005 0.8325 -0.0433 -0.0198 0.0000 -0.4160 -0.0266 -0.3612 -0.0234 3. (1.91444) BD ( 1)Mo 1 - C 6 ( 29.67%) 0.5447*Mo 1 s( 16.82%)p 2.97( 50.00%)d 1.97( 33.18%) -0.0031 0.4101 0.0027 0.0000 0.0110 0.0008 0.0002 -0.4640 -0.0081 -0.0002 0.5333 0.0094 -0.0131 0.0018 0.0118 -0.0013 -0.4942 0.0275 -0.2127 0.0105 0.2024 -0.0105 ( 70.33%) 0.8386* C 6 s( 69.49%)p 0.44( 30.51%) 0.0005 0.8325 -0.0432 -0.0114 -0.0001 0.3618 0.0231 -0.4157 -0.0269 4. (1.91443) BD ( 1)Mo 1 - C 8 ( 29.67%) 0.5447*Mo 1 s( 16.83%)p 2.97( 50.00%)d 1.97( 33.18%) -0.0031 0.4102 0.0027 0.0000 -0.0110 -0.0008 -0.0002 0.4640 0.0081 0.0002 -0.5333 -0.0094 -0.0133 0.0018 0.0120 -0.0013 -0.4942 0.0275 -0.2126 0.0105 0.2025 -0.0105 ( 70.33%) 0.8386* C 8 s( 69.49%)p 0.44( 30.51%) 0.0005 0.8325 -0.0432 0.0115 0.0001 -0.3617 -0.0231 0.4157 0.0269 5. (1.86043) BD ( 1)Mo 1 - P 10 ( 28.96%) 0.5381*Mo 1 s( 16.35%)p 3.06( 50.00%)d 2.06( 33.65%) -0.0016 0.4042 0.0078 0.0034 -0.7058 0.0356 0.0000 0.0076 -0.0002 -0.0001 0.0212 -0.0006 -0.0108 -0.0006 -0.0317 -0.0018 0.0004 0.0000 0.5002 -0.0399 -0.2882 0.0231 ( 71.04%) 0.8429* P 10 s( 37.82%)p 1.64( 62.18%) 0.6148 -0.0168 0.7873 -0.0434 -0.0001 0.0002 0.0006 0.0006 6. (1.86042) BD ( 1)Mo 1 - P 23 ( 28.96%) 0.5382*Mo 1 s( 16.35%)p 3.06( 50.00%)d 2.06( 33.66%) -0.0016 0.4042 0.0078 -0.0034 0.7058 -0.0356 0.0001 -0.0078 0.0003 0.0001 -0.0212 0.0006 -0.0118 -0.0006 -0.0318 -0.0018 0.0004 0.0000 0.5002 -0.0399 -0.2882 0.0231 ( 71.04%) 0.8428* P 23 s( 37.82%)p 1.64( 62.18%) 0.6148 -0.0168 -0.7873 0.0434 -0.0005 -0.0002 -0.0006 -0.0006 7. (1.99790) BD ( 1) C 2 - O 3 ( 29.89%) 0.5467* C 2 s( 32.83%)p 2.05( 67.17%) -0.0002 0.5473 0.1696 -0.0452 0.0034 -0.6159 0.0461 -0.5354 0.0397 ( 70.11%) 0.8373* O 3 s( 43.48%)p 1.30( 56.52%) 0.0000 0.6590 0.0228 0.0150 -0.0009 0.5677 -0.0190 0.4920 -0.0166 8. (1.99488) BD ( 2) C 2 - O 3 ( 24.21%) 0.4920* C 2 s( 0.01%)p 1.00( 99.99%) 0.0000 0.0086 0.0031 0.9862 0.0188 -0.1391 -0.0012 0.0869 0.0027 ( 75.79%) 0.8706* O 3 s( 0.01%)p 1.00( 99.99%) 0.0000 0.0094 0.0001 0.9872 0.0021 -0.1238 -0.0005 0.1002 -0.0002 9. (1.99464) BD ( 3) C 2 - O 3 ( 24.75%) 0.4975* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0011 -0.0004 -0.1566 -0.0025 -0.6419 -0.0086 0.7505 0.0102 ( 75.25%) 0.8675* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0011 0.0000 -0.1567 -0.0002 -0.6437 -0.0003 0.7490 0.0004 10. (1.99790) BD ( 1) C 4 - O 5 ( 29.89%) 0.5467* C 4 s( 32.83%)p 2.05( 67.17%) 0.0002 -0.5473 -0.1696 -0.0454 0.0035 -0.6158 0.0461 -0.5354 0.0397 ( 70.11%) 0.8373* O 5 s( 43.48%)p 1.30( 56.52%) 0.0000 -0.6590 -0.0228 0.0153 -0.0009 0.5676 -0.0190 0.4920 -0.0166 11. (1.99488) BD ( 2) C 4 - O 5 ( 24.21%) 0.4920* C 4 s( 0.01%)p 1.00( 99.99%) 0.0000 -0.0087 -0.0031 0.9865 0.0188 -0.1383 -0.0011 0.0855 0.0027 ( 75.79%) 0.8706* O 5 s( 0.01%)p 1.00( 99.99%) 0.0000 -0.0094 -0.0001 0.9874 0.0021 -0.1231 -0.0005 0.0987 -0.0002 12. (1.99464) BD ( 3) C 4 - O 5 ( 24.75%) 0.4975* C 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0011 0.0004 -0.1551 -0.0025 -0.6422 -0.0086 0.7505 0.0102 ( 75.25%) 0.8675* O 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0010 0.0000 -0.1552 -0.0002 -0.6440 -0.0003 0.7491 0.0004 13. (1.99787) BD ( 1) C 6 - O 7 ( 29.88%) 0.5466* C 6 s( 32.82%)p 2.05( 67.18%) -0.0002 0.5473 0.1694 0.0263 -0.0018 -0.5361 0.0401 0.6164 -0.0457 ( 70.12%) 0.8374* O 7 s( 43.52%)p 1.30( 56.48%) 0.0000 0.6593 0.0228 -0.0092 0.0006 0.4931 -0.0166 -0.5666 0.0191 14. (1.99489) BD ( 2) C 6 - O 7 ( 24.23%) 0.4923* C 6 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0049 -0.0018 0.9631 0.0190 0.2193 0.0030 0.1546 0.0035 ( 75.77%) 0.8704* O 7 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0051 0.0000 0.9636 0.0022 0.2121 0.0004 0.1630 0.0000 15. (1.99462) BD ( 3) C 6 - O 7 ( 24.71%) 0.4971* C 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0012 0.0004 -0.2668 -0.0045 0.7221 0.0092 0.6382 0.0082 ( 75.29%) 0.8677* O 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0013 0.0000 -0.2669 -0.0003 0.7241 0.0003 0.6360 0.0003 16. (1.99787) BD ( 1) C 8 - O 9 ( 29.88%) 0.5467* C 8 s( 32.82%)p 2.05( 67.18%) 0.0002 -0.5473 -0.1694 0.0264 -0.0018 -0.5361 0.0401 0.6164 -0.0457 ( 70.12%) 0.8374* O 9 s( 43.52%)p 1.30( 56.48%) 0.0000 -0.6593 -0.0228 -0.0092 0.0006 0.4930 -0.0166 -0.5667 0.0191 17. (1.99489) BD ( 2) C 8 - O 9 ( 24.23%) 0.4923* C 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0049 0.0018 0.9639 0.0191 0.2171 0.0030 0.1525 0.0034 ( 75.77%) 0.8705* O 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0051 0.0000 0.9644 0.0022 0.2098 0.0004 0.1609 0.0000 18. (1.99462) BD ( 3) C 8 - O 9 ( 24.72%) 0.4972* C 8 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0013 -0.0004 -0.2638 -0.0044 0.7228 0.0092 0.6386 0.0082 ( 75.28%) 0.8677* O 9 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0013 0.0000 -0.2639 -0.0003 0.7248 0.0003 0.6364 0.0003 19. (1.98109) BD ( 1) P 10 - C 11 ( 40.67%) 0.6377* P 10 s( 20.60%)p 3.85( 79.40%) 0.4537 0.0134 -0.3537 -0.0069 0.0194 0.0008 -0.8174 -0.0184 ( 59.33%) 0.7703* C 11 s( 24.45%)p 3.09( 75.55%) 0.0003 0.4941 -0.0182 0.3833 0.0127 -0.0177 -0.0006 0.7795 0.0224 20. (1.98108) BD ( 1) P 10 - C 15 ( 40.68%) 0.6378* P 10 s( 20.73%)p 3.82( 79.27%) 0.4551 0.0138 -0.3558 -0.0062 -0.7169 -0.0164 0.3896 0.0099 ( 59.32%) 0.7702* C 15 s( 24.48%)p 3.09( 75.52%) 0.0003 0.4944 -0.0181 0.3878 0.0119 0.6840 0.0194 -0.3694 -0.0107 21. (1.98108) BD ( 1) P 10 - C 19 ( 40.69%) 0.6379* P 10 s( 20.80%)p 3.81( 79.20%) 0.4558 0.0140 -0.3562 -0.0058 0.6965 0.0164 0.4237 0.0106 ( 59.31%) 0.7701* C 19 s( 24.49%)p 3.08( 75.51%) 0.0003 0.4945 -0.0180 0.3888 0.0115 -0.6642 -0.0188 -0.4028 -0.0115 22. (1.99323) BD ( 1) C 11 - H 12 ( 61.84%) 0.7864* C 11 s( 25.53%)p 2.92( 74.47%) 0.0000 -0.5053 -0.0062 0.8568 -0.0096 0.0007 0.0005 -0.1005 -0.0179 ( 38.16%) 0.6178* H 12 s(100.00%) -1.0000 -0.0025 23. (1.98993) BD ( 1) C 11 - H 13 ( 62.42%) 0.7901* C 11 s( 24.96%)p 3.01( 75.04%) -0.0001 0.4995 0.0074 0.2450 0.0065 0.7158 -0.0017 -0.4214 0.0184 ( 37.58%) 0.6130* H 13 s(100.00%) 1.0000 0.0006 24. (1.99007) BD ( 1) C 11 - H 14 ( 62.41%) 0.7900* C 11 s( 24.93%)p 3.01( 75.07%) -0.0001 0.4992 0.0076 0.2425 0.0060 -0.6981 0.0014 -0.4520 0.0187 ( 37.59%) 0.6131* H 14 s(100.00%) 1.0000 0.0006 25. (1.98982) BD ( 1) C 15 - H 16 ( 62.44%) 0.7902* C 15 s( 24.97%)p 3.01( 75.03%) -0.0001 0.4996 0.0071 0.2401 0.0078 -0.0492 0.0152 0.8306 -0.0097 ( 37.56%) 0.6129* H 16 s(100.00%) 1.0000 0.0006 26. (1.99308) BD ( 1) C 15 - H 17 ( 61.85%) 0.7864* C 15 s( 25.53%)p 2.92( 74.47%) 0.0000 -0.5052 -0.0064 0.8563 -0.0093 -0.0919 -0.0161 0.0515 0.0091 ( 38.15%) 0.6177* H 17 s(100.00%) -1.0000 -0.0026 27. (1.99015) BD ( 1) C 15 - H 18 ( 62.41%) 0.7900* C 15 s( 24.90%)p 3.02( 75.10%) -0.0001 0.4989 0.0074 0.2423 0.0067 -0.7218 0.0176 -0.4134 -0.0067 ( 37.59%) 0.6131* H 18 s(100.00%) 1.0000 0.0005 28. (1.99302) BD ( 1) C 19 - H 20 ( 61.85%) 0.7865* C 19 s( 25.53%)p 2.92( 74.47%) 0.0000 -0.5052 -0.0066 0.8561 -0.0091 0.0882 0.0160 0.0597 0.0099 ( 38.15%) 0.6176* H 20 s(100.00%) -1.0000 -0.0026 29. (1.98985) BD ( 1) C 19 - H 21 ( 62.43%) 0.7901* C 19 s( 24.94%)p 3.01( 75.06%) -0.0001 0.4994 0.0070 0.2365 0.0081 0.0055 -0.0146 0.8332 -0.0109 ( 37.57%) 0.6129* H 21 s(100.00%) 1.0000 0.0006 30. (1.99005) BD ( 1) C 19 - H 22 ( 62.42%) 0.7901* C 19 s( 24.91%)p 3.01( 75.09%) -0.0001 0.4990 0.0072 0.2447 0.0074 0.7422 -0.0170 -0.3740 -0.0075 ( 37.58%) 0.6130* H 22 s(100.00%) 1.0000 0.0006 31. (1.98108) BD ( 1) P 23 - C 24 ( 40.68%) 0.6378* P 23 s( 20.72%)p 3.83( 79.28%) 0.4550 0.0137 0.3551 0.0062 0.7183 0.0164 -0.3878 -0.0099 ( 59.32%) 0.7702* C 24 s( 24.48%)p 3.09( 75.52%) 0.0003 0.4944 -0.0181 -0.3869 -0.0119 -0.6854 -0.0195 0.3677 0.0106 32. (1.98108) BD ( 1) P 23 - C 28 ( 40.70%) 0.6379* P 23 s( 20.81%)p 3.81( 79.19%) 0.4560 0.0140 0.3569 0.0058 -0.6951 -0.0164 -0.4254 -0.0106 ( 59.30%) 0.7701* C 28 s( 24.49%)p 3.08( 75.51%) 0.0003 0.4945 -0.0180 -0.3896 -0.0115 0.6627 0.0188 0.4045 0.0115 33. (1.98109) BD ( 1) P 23 - C 32 ( 40.67%) 0.6377* P 23 s( 20.60%)p 3.85( 79.40%) 0.4537 0.0134 0.3537 0.0069 -0.0210 -0.0009 0.8173 0.0184 ( 59.33%) 0.7703* C 32 s( 24.45%)p 3.09( 75.55%) 0.0003 0.4941 -0.0182 -0.3834 -0.0127 0.0190 0.0006 -0.7794 -0.0224 34. (1.99308) BD ( 1) C 24 - H 25 ( 61.85%) 0.7864* C 24 s( 25.52%)p 2.92( 74.48%) 0.0000 0.5052 0.0064 0.8564 -0.0093 -0.0906 -0.0162 0.0519 0.0090 ( 38.15%) 0.6177* H 25 s(100.00%) 1.0000 0.0026 35. (1.98982) BD ( 1) C 24 - H 26 ( 62.44%) 0.7902* C 24 s( 24.97%)p 3.01( 75.03%) 0.0001 -0.4996 -0.0071 0.2396 0.0078 -0.0506 0.0153 0.8307 -0.0097 ( 37.56%) 0.6129* H 26 s(100.00%) -1.0000 -0.0006 36. (1.99015) BD ( 1) C 24 - H 27 ( 62.41%) 0.7900* C 24 s( 24.90%)p 3.02( 75.10%) -0.0001 0.4989 0.0074 -0.2438 -0.0066 0.7205 -0.0176 0.4148 0.0067 ( 37.59%) 0.6131* H 27 s(100.00%) 1.0000 0.0005 37. (1.98985) BD ( 1) C 28 - H 29 ( 62.43%) 0.7902* C 28 s( 24.94%)p 3.01( 75.06%) 0.0001 -0.4993 -0.0070 0.2373 0.0081 0.0043 -0.0146 0.8330 -0.0109 ( 37.57%) 0.6129* H 29 s(100.00%) -1.0000 -0.0006 38. (1.99301) BD ( 1) C 28 - H 30 ( 61.86%) 0.7865* C 28 s( 25.53%)p 2.92( 74.47%) 0.0000 0.5052 0.0065 0.8560 -0.0091 0.0896 0.0160 0.0591 0.0100 ( 38.14%) 0.6176* H 30 s(100.00%) 1.0000 0.0026 39. (1.99005) BD ( 1) C 28 - H 31 ( 62.42%) 0.7901* C 28 s( 24.91%)p 3.01( 75.09%) -0.0001 0.4990 0.0072 -0.2430 -0.0075 -0.7433 0.0170 0.3727 0.0076 ( 37.58%) 0.6130* H 31 s(100.00%) 1.0000 0.0006 40. (1.99323) BD ( 1) C 32 - H 33 ( 61.84%) 0.7864* C 32 s( 25.53%)p 2.92( 74.47%) 0.0000 0.5053 0.0062 0.8568 -0.0096 0.0018 0.0006 -0.1005 -0.0179 ( 38.16%) 0.6178* H 33 s(100.00%) 1.0000 0.0025 41. (1.99007) BD ( 1) C 32 - H 34 ( 62.41%) 0.7900* C 32 s( 24.93%)p 3.01( 75.07%) -0.0001 0.4992 0.0075 -0.2431 -0.0060 0.6968 -0.0013 0.4536 -0.0187 ( 37.59%) 0.6131* H 34 s(100.00%) 1.0000 0.0006 42. (1.98994) BD ( 1) C 32 - H 35 ( 62.42%) 0.7901* C 32 s( 24.96%)p 3.01( 75.04%) -0.0001 0.4995 0.0074 -0.2443 -0.0065 -0.7170 0.0018 0.4198 -0.0184 ( 37.58%) 0.6130* H 35 s(100.00%) 1.0000 0.0006 43. (1.97823) CR ( 1)Mo 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 1.0000 0.0063 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0015 0.0000 0.0009 0.0000 44. (1.99401) CR ( 2)Mo 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0048 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 45. (1.99038) CR ( 3)Mo 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 1.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46. (1.99037) CR ( 4)Mo 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 47. (1.99905) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0001 0.0000 0.0000 -0.0003 0.0000 -0.0003 0.0000 48. (1.99983) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 49. (1.99905) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0001 0.0000 0.0000 0.0003 0.0000 0.0003 0.0000 50. (1.99983) CR ( 1) O 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0002 0.0000 0.0002 0.0000 51. (1.99905) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0001 0.0000 0.0000 -0.0003 0.0000 0.0003 0.0000 52. (1.99983) CR ( 1) O 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 53. (1.99905) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0001 0.0000 0.0000 0.0003 0.0000 -0.0003 0.0000 54. (1.99983) CR ( 1) O 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 55. (1.99937) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0003 0.0000 56. (1.99937) CR ( 1) C 15 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0001 0.0000 -0.0003 0.0000 0.0001 0.0000 57. (1.99937) CR ( 1) C 19 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0001 0.0000 0.0002 0.0000 0.0001 0.0000 58. (1.99937) CR ( 1) C 24 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0001 0.0000 0.0003 0.0000 -0.0001 0.0000 59. (1.99937) CR ( 1) C 28 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0001 0.0000 -0.0002 0.0000 -0.0001 0.0000 60. (1.99937) CR ( 1) C 32 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0003 0.0000 61. (1.55088) LP ( 1)Mo 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0004 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.1421 0.0043 -0.9878 -0.0300 0.0054 0.0005 -0.0356 0.0015 0.0421 -0.0010 62. (1.55002) LP ( 2)Mo 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0009 -0.0001 0.0000 -0.0007 0.0000 0.0000 0.0002 0.0000 0.0000 0.0003 0.0000 -0.9884 -0.0295 -0.1406 -0.0042 0.0391 0.0076 -0.0274 0.0003 0.0079 -0.0014 63. (1.42567) LP ( 3)Mo 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0040 0.0003 0.0189 -0.0013 0.1388 0.0043 0.4947 0.0153 0.8571 0.0265 64. (1.97205) LP ( 1) O 3 s( 56.53%)p 0.77( 43.47%) -0.0004 0.7517 -0.0145 -0.0257 -0.0005 -0.4975 -0.0054 -0.4319 -0.0047 65. (1.97205) LP ( 1) O 5 s( 56.53%)p 0.77( 43.47%) -0.0004 0.7517 -0.0145 0.0260 0.0005 0.4974 0.0054 0.4319 0.0047 66. (1.97203) LP ( 1) O 7 s( 56.50%)p 0.77( 43.50%) -0.0004 0.7516 -0.0144 0.0151 0.0003 -0.4327 -0.0046 0.4974 0.0054 67. (1.97203) LP ( 1) O 9 s( 56.50%)p 0.77( 43.50%) -0.0004 0.7516 -0.0144 -0.0151 -0.0003 0.4326 0.0046 -0.4975 -0.0054 68. (0.00270) RY*( 1)Mo 1 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.01%) 0.0000 -0.0108 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0002 -0.0041 0.0002 -0.0024 -0.0003 -0.0036 -0.0051 0.0025 0.0029 0.0020 69. (0.00158) RY*( 2)Mo 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0027 0.0058 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0006 0.0000 0.0000 0.0000 -0.0210 0.8620 -0.0044 0.1809 0.0309 0.4647 0.0005 0.0148 -0.0053 -0.0817 70. (0.00143) RY*( 3)Mo 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0052 0.0018 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0062 -0.2085 -0.0293 0.9643 0.0008 -0.0171 0.0075 0.0202 0.0024 -0.1581 71. (0.00127) RY*( 4)Mo 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0103 0.2298 0.0000 -0.0129 0.7300 0.0000 -0.0121 0.6434 0.0000 -0.0001 0.0000 0.0001 0.0001 0.0010 0.0000 0.0000 0.0000 -0.0002 72. (0.00123) RY*( 5)Mo 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0059 0.1304 0.0000 0.0116 -0.6783 0.0000 -0.0133 0.7229 0.0000 -0.0006 0.0000 0.0001 0.0000 0.0003 0.0000 -0.0001 0.0000 0.0000 73. (0.00108) RY*( 6)Mo 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0015 -0.0014 0.0000 0.0000 0.0013 0.0000 0.0000 0.0002 0.0000 0.0000 0.0007 -0.0221 0.4588 -0.0048 0.0977 -0.0454 -0.8728 0.0040 0.0810 0.0051 0.0952 74. (0.00088) RY*( 7)Mo 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0488 0.9631 0.0000 0.0001 -0.0824 0.0000 0.0008 -0.2514 0.0000 -0.0007 0.0000 -0.0001 0.0000 0.0008 0.0000 -0.0001 0.0000 0.0000 75. (0.00042) RY*( 8)Mo 1 s( 0.02%)p 0.00( 0.00%)d99.99( 99.98%) 0.0000 0.0132 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0003 -0.0363 0.0013 -0.1083 -0.0004 -0.0063 0.0602 0.8553 -0.0346 -0.5004 76. (0.00029) RY*( 9)Mo 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 -0.0007 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0010 0.0290 0.0044 -0.1234 0.0043 -0.1374 0.0141 -0.5072 0.0266 -0.8407 77. (0.02074) RY*( 1) C 2 s( 28.99%)p 2.45( 71.01%) 0.0000 -0.0846 0.5317 0.0033 0.0352 0.0877 0.6312 0.0758 0.5450 78. (0.00399) RY*( 2) C 2 s( 0.02%)p99.99( 99.98%) 0.0000 -0.0003 0.0140 -0.0059 0.2830 0.0106 -0.6426 -0.0082 0.7117 79. (0.00360) RY*( 3) C 2 s( 2.91%)p33.37( 97.09%) 0.0000 -0.0023 0.1706 -0.0165 0.9316 0.0185 0.0686 0.0206 -0.3120 80. (0.00333) RY*( 4) C 2 s( 65.75%)p 0.52( 34.25%) 0.0000 -0.0141 0.8108 0.0080 -0.2248 0.0897 -0.4255 0.0774 -0.3112 81. (0.00121) RY*( 1) O 3 s( 0.02%)p99.99( 99.98%) 0.0000 -0.0003 0.0146 0.0021 -0.9992 -0.0004 0.0087 -0.0002 0.0367 82. (0.00071) RY*( 2) O 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0024 -0.0001 0.0221 0.0003 -0.6553 -0.0004 0.7551 83. (0.00031) RY*( 3) O 3 s( 97.51%)p 0.03( 2.49%) 0.0000 -0.0075 0.9875 -0.0009 0.0096 -0.0216 -0.1152 -0.0187 -0.1034 84. (0.00015) RY*( 4) O 3 s( 2.44%)p39.97( 97.56%) 0.0000 0.0211 0.1548 0.0005 0.0325 0.0075 0.7462 0.0065 0.6462 85. (0.02074) RY*( 1) C 4 s( 28.99%)p 2.45( 71.01%) 0.0000 -0.0846 0.5318 -0.0034 -0.0355 -0.0877 -0.6310 -0.0758 -0.5451 86. (0.00399) RY*( 2) C 4 s( 0.02%)p99.99( 99.98%) 0.0000 -0.0003 0.0147 0.0059 -0.2808 -0.0106 0.6435 0.0082 -0.7117 87. (0.00360) RY*( 3) C 4 s( 2.95%)p32.90( 97.05%) 0.0000 -0.0023 0.1717 0.0165 -0.9318 -0.0186 -0.0664 -0.0206 0.3113 88. (0.00332) RY*( 4) C 4 s( 65.71%)p 0.52( 34.29%) 0.0000 -0.0141 0.8105 -0.0081 0.2266 -0.0897 0.4247 -0.0774 0.3117 89. (0.00121) RY*( 1) O 5 s( 0.02%)p99.99( 99.98%) 0.0000 -0.0003 0.0148 -0.0021 0.9992 0.0004 -0.0091 0.0002 -0.0369 90. (0.00071) RY*( 2) O 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0021 0.0001 -0.0220 -0.0003 0.6555 0.0004 -0.7549 91. (0.00031) RY*( 3) O 5 s( 97.51%)p 0.03( 2.49%) 0.0000 -0.0075 0.9874 0.0009 -0.0098 0.0216 0.1154 0.0187 0.1033 92. (0.00015) RY*( 4) O 5 s( 2.44%)p39.91( 97.56%) 0.0000 0.0211 0.1549 -0.0005 -0.0330 -0.0075 -0.7460 -0.0065 -0.6464 93. (0.02073) RY*( 1) C 6 s( 28.88%)p 2.46( 71.12%) 0.0000 -0.0846 0.5307 -0.0018 -0.0199 0.0760 0.5499 -0.0870 -0.6285 94. (0.00409) RY*( 2) C 6 s( 0.01%)p99.99( 99.99%) 0.0000 -0.0002 0.0100 0.0089 -0.4072 0.0104 -0.6979 0.0067 -0.5889 95. (0.00354) RY*( 3) C 6 s( 1.25%)p78.88( 98.75%) 0.0000 -0.0016 0.1119 0.0169 -0.9020 0.0081 0.2424 -0.0164 0.3385 96. (0.00332) RY*( 4) C 6 s( 67.54%)p 0.48( 32.46%) 0.0000 -0.0142 0.8217 -0.0050 0.1411 0.0793 -0.3867 -0.0906 0.3751 97. (0.00120) RY*( 1) O 7 s( 0.01%)p 1.00( 99.99%) 0.0000 -0.0002 0.0096 -0.0022 0.9991 -0.0004 -0.0157 0.0000 -0.0389 98. (0.00071) RY*( 2) O 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0012 0.0002 -0.0374 0.0003 -0.7543 0.0004 -0.6555 99. (0.00031) RY*( 3) O 7 s( 97.57%)p 0.02( 2.43%) 0.0000 -0.0075 0.9878 0.0005 -0.0065 -0.0187 -0.0993 0.0215 0.1164 100. (0.00015) RY*( 4) O 7 s( 2.39%)p40.76( 97.61%) 0.0000 0.0212 0.1533 -0.0003 -0.0203 0.0066 0.6486 -0.0076 -0.7449 101. (0.02073) RY*( 1) C 8 s( 28.88%)p 2.46( 71.12%) 0.0000 -0.0846 0.5307 0.0019 0.0200 -0.0760 -0.5497 0.0870 0.6286 102. (0.00409) RY*( 2) C 8 s( 0.01%)p99.99( 99.99%) 0.0000 -0.0002 0.0107 -0.0089 0.4037 -0.0105 0.6994 -0.0067 0.5894 103. (0.00354) RY*( 3) C 8 s( 1.29%)p76.31( 98.71%) 0.0000 -0.0016 0.1137 -0.0169 0.9031 -0.0083 -0.2390 0.0166 -0.3372 104. (0.00332) RY*( 4) C 8 s( 67.49%)p 0.48( 32.51%) 0.0000 -0.0142 0.8214 0.0050 -0.1436 -0.0793 0.3863 0.0906 -0.3752 105. (0.00120) RY*( 1) O 9 s( 0.01%)p 1.00( 99.99%) 0.0000 -0.0002 0.0096 0.0022 -0.9991 0.0004 0.0156 0.0000 0.0390 106. (0.00071) RY*( 2) O 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0009 -0.0002 0.0374 -0.0003 0.7544 -0.0003 0.6554 107. (0.00031) RY*( 3) O 9 s( 97.57%)p 0.02( 2.43%) 0.0000 -0.0075 0.9877 -0.0005 0.0065 0.0187 0.0995 -0.0215 -0.1163 108. (0.00015) RY*( 4) O 9 s( 2.40%)p40.69( 97.60%) 0.0000 0.0212 0.1534 0.0003 0.0204 -0.0066 -0.6485 0.0076 0.7450 109. (0.00256) RY*( 1) P 10 s( 10.59%)p 8.45( 89.41%) 0.0307 0.3239 0.0350 0.9444 -0.0005 0.0095 -0.0016 0.0310 110. (0.00204) RY*( 2) P 10 s( 0.03%)p99.99( 99.97%) 0.0019 0.0182 0.0008 0.0232 -0.0056 0.2386 0.0227 -0.9704 111. (0.00199) RY*( 3) P 10 s( 0.01%)p99.99( 99.99%) 0.0012 0.0117 0.0005 0.0135 0.0226 -0.9708 0.0055 -0.2382 112. (0.00037) RY*( 4) P 10 s( 89.41%)p 0.12( 10.59%) -0.0194 0.9454 0.0174 -0.3247 -0.0001 0.0041 -0.0003 0.0110 113. (0.00288) RY*( 1) C 11 s( 26.70%)p 2.75( 73.30%) 0.0000 0.0236 0.5162 0.0063 0.3426 -0.0005 0.0283 0.0109 -0.7840 114. (0.00175) RY*( 2) C 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0002 0.0002 0.0002 0.0142 -0.0022 -0.9995 -0.0004 -0.0298 115. (0.00107) RY*( 3) C 11 s( 8.54%)p10.72( 91.46%) 0.0000 0.0240 0.2912 0.0027 -0.9318 0.0000 -0.0067 0.0116 -0.2148 116. (0.00007) RY*( 4) C 11 s( 64.90%)p 0.54( 35.10%) 117. (0.00137) RY*( 1) H 12 s(100.00%) -0.0025 1.0000 118. (0.00073) RY*( 1) H 13 s(100.00%) -0.0006 1.0000 119. (0.00069) RY*( 1) H 14 s(100.00%) -0.0006 1.0000 120. (0.00297) RY*( 1) C 15 s( 23.58%)p 3.24( 76.42%) 0.0000 0.0226 0.4850 0.0055 0.3906 0.0090 -0.6782 -0.0054 0.3894 121. (0.00177) RY*( 2) C 15 s( 0.01%)p 1.00( 99.99%) 0.0000 0.0000 0.0092 -0.0004 -0.0414 0.0021 0.4844 0.0019 0.8738 122. (0.00105) RY*( 3) C 15 s( 13.35%)p 6.49( 86.65%) 0.0000 0.0242 0.3645 0.0038 -0.9024 0.0103 -0.2160 -0.0049 0.0731 123. (0.00007) RY*( 4) C 15 s( 63.20%)p 0.58( 36.80%) 124. (0.00071) RY*( 1) H 16 s(100.00%) -0.0006 1.0000 125. (0.00137) RY*( 1) H 17 s(100.00%) -0.0026 1.0000 126. (0.00065) RY*( 1) H 18 s(100.00%) -0.0005 1.0000 127. (0.00303) RY*( 1) C 19 s( 21.77%)p 3.59( 78.23%) 0.0000 0.0220 0.4661 0.0050 0.4171 -0.0086 0.6610 -0.0055 0.4138 128. (0.00178) RY*( 2) C 19 s( 0.01%)p 1.00( 99.99%) 0.0000 0.0000 0.0078 -0.0002 -0.0251 -0.0020 -0.5230 0.0022 0.8519 129. (0.00104) RY*( 3) C 19 s( 16.61%)p 5.02( 83.39%) 0.0000 0.0242 0.4068 0.0044 -0.8836 -0.0099 0.2083 -0.0056 0.0981 130. (0.00007) RY*( 4) C 19 s( 61.75%)p 0.62( 38.25%) 131. (0.00137) RY*( 1) H 20 s(100.00%) -0.0026 1.0000 132. (0.00069) RY*( 1) H 21 s(100.00%) -0.0006 1.0000 133. (0.00065) RY*( 1) H 22 s(100.00%) -0.0006 1.0000 134. (0.00256) RY*( 1) P 23 s( 10.58%)p 8.45( 89.42%) 0.0307 0.3239 -0.0350 -0.9443 0.0006 -0.0131 0.0016 -0.0312 135. (0.00204) RY*( 2) P 23 s( 0.03%)p99.99( 99.97%) 0.0018 0.0179 -0.0008 -0.0224 0.0058 -0.2466 -0.0226 0.9684 136. (0.00199) RY*( 3) P 23 s( 0.02%)p99.99( 99.98%) 0.0013 0.0128 -0.0005 -0.0171 -0.0225 0.9688 -0.0057 0.2460 137. (0.00037) RY*( 4) P 23 s( 89.42%)p 0.12( 10.58%) -0.0194 0.9454 -0.0174 0.3247 0.0001 -0.0040 0.0003 -0.0110 138. (0.00297) RY*( 1) C 24 s( 23.60%)p 3.24( 76.40%) 0.0000 0.0225 0.4852 -0.0055 -0.3913 -0.0090 0.6786 0.0054 -0.3876 139. (0.00177) RY*( 2) C 24 s( 0.01%)p 1.00( 99.99%) 0.0000 0.0000 0.0096 0.0004 0.0426 -0.0021 -0.4820 -0.0019 -0.8751 140. (0.00106) RY*( 3) C 24 s( 13.35%)p 6.49( 86.65%) 0.0000 0.0243 0.3645 -0.0038 0.9022 -0.0104 0.2175 0.0049 -0.0719 141. (0.00007) RY*( 4) C 24 s( 63.18%)p 0.58( 36.82%) 142. (0.00137) RY*( 1) H 25 s(100.00%) -0.0026 1.0000 143. (0.00071) RY*( 1) H 26 s(100.00%) -0.0006 1.0000 144. (0.00065) RY*( 1) H 27 s(100.00%) -0.0005 1.0000 145. (0.00303) RY*( 1) C 28 s( 21.75%)p 3.60( 78.25%) 0.0000 0.0220 0.4659 -0.0051 -0.4164 0.0086 -0.6605 0.0055 -0.4155 146. (0.00178) RY*( 2) C 28 s( 0.01%)p 1.00( 99.99%) 0.0000 0.0000 0.0074 0.0002 0.0239 0.0020 0.5252 -0.0022 -0.8506 147. (0.00104) RY*( 3) C 28 s( 16.59%)p 5.03( 83.41%) 0.0000 0.0242 0.4066 -0.0044 0.8839 0.0099 -0.2069 0.0056 -0.0993 148. (0.00007) RY*( 4) C 28 s( 61.78%)p 0.62( 38.22%) 149. (0.00069) RY*( 1) H 29 s(100.00%) -0.0006 1.0000 150. (0.00136) RY*( 1) H 30 s(100.00%) -0.0026 1.0000 151. (0.00065) RY*( 1) H 31 s(100.00%) -0.0006 1.0000 152. (0.00288) RY*( 1) C 32 s( 26.68%)p 2.75( 73.32%) 0.0000 0.0236 0.5160 -0.0063 -0.3428 0.0005 -0.0303 -0.0109 0.7839 153. (0.00175) RY*( 2) C 32 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 0.0007 0.0002 0.0169 -0.0022 -0.9993 -0.0004 -0.0317 154. (0.00107) RY*( 3) C 32 s( 8.55%)p10.69( 91.45%) 0.0000 0.0241 0.2915 -0.0027 0.9317 0.0000 0.0092 -0.0116 0.2150 155. (0.00007) RY*( 4) C 32 s( 64.89%)p 0.54( 35.11%) 156. (0.00137) RY*( 1) H 33 s(100.00%) -0.0025 1.0000 157. (0.00069) RY*( 1) H 34 s(100.00%) -0.0006 1.0000 158. (0.00073) RY*( 1) H 35 s(100.00%) -0.0006 1.0000 159. (0.07431) BD*( 1)Mo 1 - C 2 ( 70.32%) 0.8386*Mo 1 s( 16.82%)p 2.97( 50.00%)d 1.97( 33.18%) -0.0031 0.4101 0.0027 0.0001 -0.0197 -0.0015 0.0002 -0.5334 -0.0092 0.0002 -0.4636 -0.0082 0.0252 -0.0029 0.0201 -0.0022 0.4938 -0.0274 -0.2815 0.0142 0.0821 -0.0037 ( 29.68%) -0.5448* C 2 s( 69.49%)p 0.44( 30.51%) 0.0005 0.8325 -0.0433 0.0197 0.0000 0.4160 0.0266 0.3611 0.0234 160. (0.07432) BD*( 1)Mo 1 - C 4 ( 70.32%) 0.8386*Mo 1 s( 16.83%)p 2.97( 50.00%)d 1.97( 33.17%) -0.0031 0.4102 0.0028 -0.0001 0.0198 0.0015 -0.0002 0.5334 0.0092 -0.0002 0.4636 0.0082 0.0256 -0.0029 0.0204 -0.0022 0.4938 -0.0274 -0.2813 0.0142 0.0821 -0.0037 ( 29.68%) -0.5448* C 4 s( 69.49%)p 0.44( 30.51%) 0.0005 0.8325 -0.0433 -0.0198 0.0000 -0.4160 -0.0266 -0.3612 -0.0234 161. (0.07436) BD*( 1)Mo 1 - C 6 ( 70.33%) 0.8386*Mo 1 s( 16.82%)p 2.97( 50.00%)d 1.97( 33.18%) -0.0031 0.4101 0.0027 0.0000 0.0110 0.0008 0.0002 -0.4640 -0.0081 -0.0002 0.5333 0.0094 -0.0131 0.0018 0.0118 -0.0013 -0.4942 0.0275 -0.2127 0.0105 0.2024 -0.0105 ( 29.67%) -0.5447* C 6 s( 69.49%)p 0.44( 30.51%) 0.0005 0.8325 -0.0432 -0.0114 -0.0001 0.3618 0.0231 -0.4157 -0.0269 162. (0.07436) BD*( 1)Mo 1 - C 8 ( 70.33%) 0.8386*Mo 1 s( 16.83%)p 2.97( 50.00%)d 1.97( 33.18%) -0.0031 0.4102 0.0027 0.0000 -0.0110 -0.0008 -0.0002 0.4640 0.0081 0.0002 -0.5333 -0.0094 -0.0133 0.0018 0.0120 -0.0013 -0.4942 0.0275 -0.2126 0.0105 0.2025 -0.0105 ( 29.67%) -0.5447* C 8 s( 69.49%)p 0.44( 30.51%) 0.0005 0.8325 -0.0432 0.0115 0.0001 -0.3617 -0.0231 0.4157 0.0269 163. (0.08431) BD*( 1)Mo 1 - P 10 ( 71.04%) 0.8429*Mo 1 s( 16.35%)p 3.06( 50.00%)d 2.06( 33.65%) -0.0016 0.4042 0.0078 0.0034 -0.7058 0.0356 0.0000 0.0076 -0.0002 -0.0001 0.0212 -0.0006 -0.0108 -0.0006 -0.0317 -0.0018 0.0004 0.0000 0.5002 -0.0399 -0.2882 0.0231 ( 28.96%) -0.5381* P 10 s( 37.82%)p 1.64( 62.18%) 0.6148 -0.0168 0.7873 -0.0434 -0.0001 0.0002 0.0006 0.0006 164. (0.08431) BD*( 1)Mo 1 - P 23 ( 71.04%) 0.8428*Mo 1 s( 16.35%)p 3.06( 50.00%)d 2.06( 33.66%) -0.0016 0.4042 0.0078 -0.0034 0.7058 -0.0356 0.0001 -0.0078 0.0003 0.0001 -0.0212 0.0006 -0.0118 -0.0006 -0.0318 -0.0018 0.0004 0.0000 0.5002 -0.0399 -0.2882 0.0231 ( 28.96%) -0.5382* P 23 s( 37.82%)p 1.64( 62.18%) 0.6148 -0.0168 -0.7873 0.0434 -0.0005 -0.0002 -0.0006 -0.0006 165. (0.01062) BD*( 1) C 2 - O 3 ( 70.11%) 0.8373* C 2 s( 32.83%)p 2.05( 67.17%) -0.0002 0.5473 0.1696 -0.0452 0.0034 -0.6159 0.0461 -0.5354 0.0397 ( 29.89%) -0.5467* O 3 s( 43.48%)p 1.30( 56.52%) 0.0000 0.6590 0.0228 0.0150 -0.0009 0.5677 -0.0190 0.4920 -0.0166 166. (0.22867) BD*( 2) C 2 - O 3 ( 75.79%) 0.8706* C 2 s( 0.01%)p 1.00( 99.99%) 0.0000 0.0086 0.0031 0.9862 0.0188 -0.1391 -0.0012 0.0869 0.0027 ( 24.21%) -0.4920* O 3 s( 0.01%)p 1.00( 99.99%) 0.0000 0.0094 0.0001 0.9872 0.0021 -0.1238 -0.0005 0.1002 -0.0002 167. (0.15835) BD*( 3) C 2 - O 3 ( 75.25%) 0.8675* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0011 -0.0004 -0.1566 -0.0025 -0.6419 -0.0086 0.7505 0.0102 ( 24.75%) -0.4975* O 3 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0011 0.0000 -0.1567 -0.0002 -0.6437 -0.0003 0.7490 0.0004 168. (0.01062) BD*( 1) C 4 - O 5 ( 70.11%) 0.8373* C 4 s( 32.83%)p 2.05( 67.17%) 0.0002 -0.5473 -0.1696 -0.0454 0.0035 -0.6158 0.0461 -0.5354 0.0397 ( 29.89%) -0.5467* O 5 s( 43.48%)p 1.30( 56.52%) 0.0000 -0.6590 -0.0228 0.0153 -0.0009 0.5676 -0.0190 0.4920 -0.0166 169. (0.22887) BD*( 2) C 4 - O 5 ( 75.79%) 0.8706* C 4 s( 0.01%)p 1.00( 99.99%) 0.0000 -0.0087 -0.0031 0.9865 0.0188 -0.1383 -0.0011 0.0855 0.0027 ( 24.21%) -0.4920* O 5 s( 0.01%)p 1.00( 99.99%) 0.0000 -0.0094 -0.0001 0.9874 0.0021 -0.1231 -0.0005 0.0987 -0.0002 170. (0.15828) BD*( 3) C 4 - O 5 ( 75.25%) 0.8675* C 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0011 0.0004 -0.1551 -0.0025 -0.6422 -0.0086 0.7505 0.0102 ( 24.75%) -0.4975* O 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0010 0.0000 -0.1552 -0.0002 -0.6440 -0.0003 0.7491 0.0004 171. (0.01062) BD*( 1) C 6 - O 7 ( 70.12%) 0.8374* C 6 s( 32.82%)p 2.05( 67.18%) -0.0002 0.5473 0.1694 0.0263 -0.0018 -0.5361 0.0401 0.6164 -0.0457 ( 29.88%) -0.5466* O 7 s( 43.52%)p 1.30( 56.48%) 0.0000 0.6593 0.0228 -0.0092 0.0006 0.4931 -0.0166 -0.5666 0.0191 172. (0.22368) BD*( 2) C 6 - O 7 ( 75.77%) 0.8704* C 6 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0049 -0.0018 0.9631 0.0190 0.2193 0.0030 0.1546 0.0035 ( 24.23%) -0.4923* O 7 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0051 0.0000 0.9636 0.0022 0.2121 0.0004 0.1630 0.0000 173. (0.16327) BD*( 3) C 6 - O 7 ( 75.29%) 0.8677* C 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0012 0.0004 -0.2668 -0.0045 0.7221 0.0092 0.6382 0.0082 ( 24.71%) -0.4971* O 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0013 0.0000 -0.2669 -0.0003 0.7241 0.0003 0.6360 0.0003 174. (0.01062) BD*( 1) C 8 - O 9 ( 70.12%) 0.8374* C 8 s( 32.82%)p 2.05( 67.18%) 0.0002 -0.5473 -0.1694 0.0264 -0.0018 -0.5361 0.0401 0.6164 -0.0457 ( 29.88%) -0.5467* O 9 s( 43.52%)p 1.30( 56.48%) 0.0000 -0.6593 -0.0228 -0.0092 0.0006 0.4930 -0.0166 -0.5667 0.0191 175. (0.22396) BD*( 2) C 8 - O 9 ( 75.77%) 0.8705* C 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0049 0.0018 0.9639 0.0191 0.2171 0.0030 0.1525 0.0034 ( 24.23%) -0.4923* O 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0051 0.0000 0.9644 0.0022 0.2098 0.0004 0.1609 0.0000 176. (0.16313) BD*( 3) C 8 - O 9 ( 75.28%) 0.8677* C 8 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0013 -0.0004 -0.2638 -0.0044 0.7228 0.0092 0.6386 0.0082 ( 24.72%) -0.4972* O 9 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0013 0.0000 -0.2639 -0.0003 0.7248 0.0003 0.6364 0.0003 177. (0.03581) BD*( 1) P 10 - C 11 ( 59.33%) 0.7703* P 10 s( 20.60%)p 3.85( 79.40%) 0.4537 0.0134 -0.3537 -0.0069 0.0194 0.0008 -0.8174 -0.0184 ( 40.67%) -0.6377* C 11 s( 24.45%)p 3.09( 75.55%) 0.0003 0.4941 -0.0182 0.3833 0.0127 -0.0177 -0.0006 0.7795 0.0224 178. (0.03623) BD*( 1) P 10 - C 15 ( 59.32%) 0.7702* P 10 s( 20.73%)p 3.82( 79.27%) 0.4551 0.0138 -0.3558 -0.0062 -0.7169 -0.0164 0.3896 0.0099 ( 40.68%) -0.6378* C 15 s( 24.48%)p 3.09( 75.52%) 0.0003 0.4944 -0.0181 0.3878 0.0119 0.6840 0.0194 -0.3694 -0.0107 179. (0.03649) BD*( 1) P 10 - C 19 ( 59.31%) 0.7701* P 10 s( 20.80%)p 3.81( 79.20%) 0.4558 0.0140 -0.3562 -0.0058 0.6965 0.0164 0.4237 0.0106 ( 40.69%) -0.6379* C 19 s( 24.49%)p 3.08( 75.51%) 0.0003 0.4945 -0.0180 0.3888 0.0115 -0.6642 -0.0188 -0.4028 -0.0115 180. (0.00797) BD*( 1) C 11 - H 12 ( 38.16%) 0.6178* C 11 s( 25.53%)p 2.92( 74.47%) 0.0000 0.5053 0.0062 -0.8568 0.0096 -0.0007 -0.0005 0.1005 0.0179 ( 61.84%) -0.7864* H 12 s(100.00%) 1.0000 0.0025 181. (0.00452) BD*( 1) C 11 - H 13 ( 37.58%) 0.6130* C 11 s( 24.96%)p 3.01( 75.04%) 0.0001 -0.4995 -0.0074 -0.2450 -0.0065 -0.7158 0.0017 0.4214 -0.0184 ( 62.42%) -0.7901* H 13 s(100.00%) -1.0000 -0.0006 182. (0.00445) BD*( 1) C 11 - H 14 ( 37.59%) 0.6131* C 11 s( 24.93%)p 3.01( 75.07%) 0.0001 -0.4992 -0.0076 -0.2425 -0.0060 0.6981 -0.0014 0.4520 -0.0187 ( 62.41%) -0.7900* H 14 s(100.00%) -1.0000 -0.0006 183. (0.00447) BD*( 1) C 15 - H 16 ( 37.56%) 0.6129* C 15 s( 24.97%)p 3.01( 75.03%) 0.0001 -0.4996 -0.0071 -0.2401 -0.0078 0.0492 -0.0152 -0.8306 0.0097 ( 62.44%) -0.7902* H 16 s(100.00%) -1.0000 -0.0006 184. (0.00803) BD*( 1) C 15 - H 17 ( 38.15%) 0.6177* C 15 s( 25.53%)p 2.92( 74.47%) 0.0000 0.5052 0.0064 -0.8563 0.0093 0.0919 0.0161 -0.0515 -0.0091 ( 61.85%) -0.7864* H 17 s(100.00%) 1.0000 0.0026 185. (0.00435) BD*( 1) C 15 - H 18 ( 37.59%) 0.6131* C 15 s( 24.90%)p 3.02( 75.10%) 0.0001 -0.4989 -0.0074 -0.2423 -0.0067 0.7218 -0.0176 0.4134 0.0067 ( 62.41%) -0.7900* H 18 s(100.00%) -1.0000 -0.0005 186. (0.00807) BD*( 1) C 19 - H 20 ( 38.15%) 0.6176* C 19 s( 25.53%)p 2.92( 74.47%) 0.0000 0.5052 0.0066 -0.8561 0.0091 -0.0882 -0.0160 -0.0597 -0.0099 ( 61.85%) -0.7865* H 20 s(100.00%) 1.0000 0.0026 187. (0.00440) BD*( 1) C 19 - H 21 ( 37.57%) 0.6129* C 19 s( 24.94%)p 3.01( 75.06%) 0.0001 -0.4994 -0.0070 -0.2365 -0.0081 -0.0055 0.0146 -0.8332 0.0109 ( 62.43%) -0.7901* H 21 s(100.00%) -1.0000 -0.0006 188. (0.00435) BD*( 1) C 19 - H 22 ( 37.58%) 0.6130* C 19 s( 24.91%)p 3.01( 75.09%) 0.0001 -0.4990 -0.0072 -0.2447 -0.0074 -0.7422 0.0170 0.3740 0.0075 ( 62.42%) -0.7901* H 22 s(100.00%) -1.0000 -0.0006 189. (0.03621) BD*( 1) P 23 - C 24 ( 59.32%) 0.7702* P 23 s( 20.72%)p 3.83( 79.28%) 0.4550 0.0137 0.3551 0.0062 0.7183 0.0164 -0.3878 -0.0099 ( 40.68%) -0.6378* C 24 s( 24.48%)p 3.09( 75.52%) 0.0003 0.4944 -0.0181 -0.3869 -0.0119 -0.6854 -0.0195 0.3677 0.0106 190. (0.03652) BD*( 1) P 23 - C 28 ( 59.30%) 0.7701* P 23 s( 20.81%)p 3.81( 79.19%) 0.4560 0.0140 0.3569 0.0058 -0.6951 -0.0164 -0.4254 -0.0106 ( 40.70%) -0.6379* C 28 s( 24.49%)p 3.08( 75.51%) 0.0003 0.4945 -0.0180 -0.3896 -0.0115 0.6627 0.0188 0.4045 0.0115 191. (0.03581) BD*( 1) P 23 - C 32 ( 59.33%) 0.7703* P 23 s( 20.60%)p 3.85( 79.40%) 0.4537 0.0134 0.3537 0.0069 -0.0210 -0.0009 0.8173 0.0184 ( 40.67%) -0.6377* C 32 s( 24.45%)p 3.09( 75.55%) 0.0003 0.4941 -0.0182 -0.3834 -0.0127 0.0190 0.0006 -0.7794 -0.0224 192. (0.00804) BD*( 1) C 24 - H 25 ( 38.15%) 0.6177* C 24 s( 25.52%)p 2.92( 74.48%) 0.0000 -0.5052 -0.0064 -0.8564 0.0093 0.0906 0.0162 -0.0519 -0.0090 ( 61.85%) -0.7864* H 25 s(100.00%) -1.0000 -0.0026 193. (0.00447) BD*( 1) C 24 - H 26 ( 37.56%) 0.6129* C 24 s( 24.97%)p 3.01( 75.03%) -0.0001 0.4996 0.0071 -0.2396 -0.0078 0.0506 -0.0153 -0.8307 0.0097 ( 62.44%) -0.7902* H 26 s(100.00%) 1.0000 0.0006 194. (0.00435) BD*( 1) C 24 - H 27 ( 37.59%) 0.6131* C 24 s( 24.90%)p 3.02( 75.10%) 0.0001 -0.4989 -0.0074 0.2438 0.0066 -0.7205 0.0176 -0.4148 -0.0067 ( 62.41%) -0.7900* H 27 s(100.00%) -1.0000 -0.0005 195. (0.00440) BD*( 1) C 28 - H 29 ( 37.57%) 0.6129* C 28 s( 24.94%)p 3.01( 75.06%) -0.0001 0.4993 0.0070 -0.2373 -0.0081 -0.0043 0.0146 -0.8330 0.0109 ( 62.43%) -0.7902* H 29 s(100.00%) 1.0000 0.0006 196. (0.00807) BD*( 1) C 28 - H 30 ( 38.14%) 0.6176* C 28 s( 25.53%)p 2.92( 74.47%) 0.0000 -0.5052 -0.0065 -0.8560 0.0091 -0.0896 -0.0160 -0.0591 -0.0100 ( 61.86%) -0.7865* H 30 s(100.00%) -1.0000 -0.0026 197. (0.00435) BD*( 1) C 28 - H 31 ( 37.58%) 0.6130* C 28 s( 24.91%)p 3.01( 75.09%) 0.0001 -0.4990 -0.0072 0.2430 0.0075 0.7433 -0.0170 -0.3727 -0.0076 ( 62.42%) -0.7901* H 31 s(100.00%) -1.0000 -0.0006 198. (0.00797) BD*( 1) C 32 - H 33 ( 38.16%) 0.6178* C 32 s( 25.53%)p 2.92( 74.47%) 0.0000 -0.5053 -0.0062 -0.8568 0.0096 -0.0018 -0.0006 0.1005 0.0179 ( 61.84%) -0.7864* H 33 s(100.00%) -1.0000 -0.0025 199. (0.00444) BD*( 1) C 32 - H 34 ( 37.59%) 0.6131* C 32 s( 24.93%)p 3.01( 75.07%) 0.0001 -0.4992 -0.0075 0.2431 0.0060 -0.6968 0.0013 -0.4536 0.0187 ( 62.41%) -0.7900* H 34 s(100.00%) -1.0000 -0.0006 200. (0.00452) BD*( 1) C 32 - H 35 ( 37.58%) 0.6130* C 32 s( 24.96%)p 3.01( 75.04%) 0.0001 -0.4995 -0.0074 0.2443 0.0065 0.7170 -0.0018 -0.4198 0.0184 ( 62.42%) -0.7901* H 35 s(100.00%) -1.0000 -0.0006 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 ======================================================================================== 5. BD ( 1)Mo 1 - P 10 89.2 179.7 88.2 179.4 1.1 -- -- -- 6. BD ( 1)Mo 1 - P 23 90.8 359.7 91.8 359.4 1.1 -- -- -- 7. BD ( 1) C 2 - O 3 130.9 267.1 -- -- -- 49.1 88.5 1.1 8. BD ( 2) C 2 - O 3 130.9 267.1 85.0 352.1 89.5 84.3 352.8 89.4 9. BD ( 3) C 2 - O 3 130.9 267.1 138.6 76.3 89.9 138.5 76.3 89.9 10. BD ( 1) C 4 - O 5 49.1 87.1 -- -- -- 130.9 268.5 1.1 11. BD ( 2) C 4 - O 5 49.1 87.1 95.0 172.1 89.5 95.6 172.9 89.4 12. BD ( 3) C 4 - O 5 49.1 87.1 41.4 256.4 89.9 41.5 256.4 89.9 14. BD ( 2) C 6 - O 7 41.0 272.0 98.9 192.8 89.8 99.4 192.4 89.7 15. BD ( 3) C 6 - O 7 41.0 272.0 50.4 110.4 89.9 50.5 110.3 89.9 17. BD ( 2) C 8 - O 9 139.0 92.0 81.2 12.6 89.8 80.8 12.3 89.7 18. BD ( 3) C 8 - O 9 139.0 92.0 129.7 290.1 89.9 129.5 290.0 89.9 19. BD ( 1) P 10 - C 11 153.5 177.4 156.6 176.8 3.1 -- -- -- 20. BD ( 1) P 10 - C 15 64.9 240.2 64.0 243.7 3.3 -- -- -- 21. BD ( 1) P 10 - C 19 62.4 120.6 61.5 116.9 3.4 -- -- -- 22. BD ( 1) C 11 - H 12 84.4 180.0 82.0 180.1 2.4 -- -- -- 23. BD ( 1) C 11 - H 13 119.6 70.9 118.0 70.6 1.6 -- -- -- 24. BD ( 1) C 11 - H 14 121.9 289.4 120.4 289.6 1.6 -- -- -- 25. BD ( 1) C 15 - H 16 16.6 346.7 16.9 352.2 1.6 -- -- -- 26. BD ( 1) C 15 - H 17 92.9 174.9 94.1 172.7 2.4 -- -- -- 27. BD ( 1) C 15 - H 18 118.0 288.6 119.4 289.5 1.5 -- -- -- 28. BD ( 1) C 19 - H 20 93.4 184.9 94.7 187.0 2.4 -- -- -- 29. BD ( 1) C 19 - H 21 16.0 3.2 16.6 357.9 1.6 -- -- -- 30. BD ( 1) C 19 - H 22 115.1 71.7 116.4 70.8 1.6 -- -- -- 31. BD ( 1) P 23 - C 24 115.0 60.3 115.9 63.8 3.3 -- -- -- 32. BD ( 1) P 23 - C 28 117.7 300.7 118.6 297.0 3.4 -- -- -- 33. BD ( 1) P 23 - C 32 26.5 357.2 23.4 356.5 3.1 -- -- -- 34. BD ( 1) C 24 - H 25 87.1 355.0 85.9 352.8 2.4 -- -- -- 35. BD ( 1) C 24 - H 26 163.4 166.3 163.1 171.9 1.6 -- -- -- 36. BD ( 1) C 24 - H 27 61.9 108.7 60.5 109.6 1.5 -- -- -- 37. BD ( 1) C 28 - H 29 164.0 182.9 163.4 177.6 1.6 -- -- -- 38. BD ( 1) C 28 - H 30 86.7 5.0 85.4 7.1 2.4 -- -- -- 39. BD ( 1) C 28 - H 31 65.0 251.8 63.7 251.0 1.6 -- -- -- 40. BD ( 1) C 32 - H 33 95.6 0.1 98.0 0.2 2.4 -- -- -- 41. BD ( 1) C 32 - H 34 58.0 109.5 59.5 109.7 1.6 -- -- -- 42. BD ( 1) C 32 - H 35 60.5 251.0 62.1 250.7 1.6 -- -- -- 64. LP ( 1) O 3 -- -- 130.9 267.0 -- -- -- -- 65. LP ( 1) O 5 -- -- 49.1 87.0 -- -- -- -- 66. LP ( 1) O 7 -- -- 41.0 272.0 -- -- -- -- 67. LP ( 1) O 9 -- -- 139.0 92.0 -- -- -- -- 166. BD*( 2) C 2 - O 3 130.9 267.1 85.0 352.1 89.5 84.3 352.8 89.4 167. BD*( 3) C 2 - O 3 130.9 267.1 138.6 76.3 89.9 138.5 76.3 89.9 169. BD*( 2) C 4 - O 5 49.1 87.1 95.0 172.1 89.5 95.6 172.9 89.4 170. BD*( 3) C 4 - O 5 49.1 87.1 41.4 256.4 89.9 41.5 256.4 89.9 172. BD*( 2) C 6 - O 7 41.0 272.0 98.9 192.8 89.8 99.4 192.4 89.7 173. BD*( 3) C 6 - O 7 41.0 272.0 50.4 110.4 89.9 50.5 110.3 89.9 175. BD*( 2) C 8 - O 9 139.0 92.0 81.2 12.6 89.8 80.8 12.3 89.7 176. BD*( 3) C 8 - O 9 139.0 92.0 129.7 290.1 89.9 129.5 290.0 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 - C 2 / 68. RY*( 1)Mo 1 2.41 11.44 0.151 1. BD ( 1)Mo 1 - C 2 / 80. RY*( 4) C 2 1.03 2.02 0.042 1. BD ( 1)Mo 1 - C 2 / 83. RY*( 3) O 3 1.48 2.64 0.057 1. BD ( 1)Mo 1 - C 2 / 85. RY*( 1) C 4 1.36 1.12 0.035 1. BD ( 1)Mo 1 - C 2 / 93. RY*( 1) C 6 0.57 1.12 0.023 1. BD ( 1)Mo 1 - C 2 /101. RY*( 1) C 8 0.57 1.12 0.023 1. BD ( 1)Mo 1 - C 2 /159. BD*( 1)Mo 1 - C 2 0.55 0.95 0.020 1. BD ( 1)Mo 1 - C 2 /160. BD*( 1)Mo 1 - C 4 9.86 0.95 0.087 1. BD ( 1)Mo 1 - C 2 /161. BD*( 1)Mo 1 - C 6 6.23 0.95 0.069 1. BD ( 1)Mo 1 - C 2 /162. BD*( 1)Mo 1 - C 8 6.23 0.95 0.069 1. BD ( 1)Mo 1 - C 2 /163. BD*( 1)Mo 1 - P 10 4.12 1.00 0.057 1. BD ( 1)Mo 1 - C 2 /164. BD*( 1)Mo 1 - P 23 4.01 1.00 0.056 1. BD ( 1)Mo 1 - C 2 /165. BD*( 1) C 2 - O 3 0.94 1.13 0.030 1. BD ( 1)Mo 1 - C 2 /171. BD*( 1) C 6 - O 7 0.90 1.13 0.029 1. BD ( 1)Mo 1 - C 2 /173. BD*( 3) C 6 - O 7 1.88 0.56 0.030 1. BD ( 1)Mo 1 - C 2 /174. BD*( 1) C 8 - O 9 0.89 1.13 0.029 1. BD ( 1)Mo 1 - C 2 /176. BD*( 3) C 8 - O 9 1.87 0.56 0.030 1. BD ( 1)Mo 1 - C 2 /179. BD*( 1) P 10 - C 19 0.94 0.77 0.024 2. BD ( 1)Mo 1 - C 4 / 68. RY*( 1)Mo 1 2.41 11.44 0.151 2. BD ( 1)Mo 1 - C 4 / 77. RY*( 1) C 2 1.36 1.12 0.035 2. BD ( 1)Mo 1 - C 4 / 88. RY*( 4) C 4 1.04 2.02 0.042 2. BD ( 1)Mo 1 - C 4 / 91. RY*( 3) O 5 1.48 2.64 0.057 2. BD ( 1)Mo 1 - C 4 / 93. RY*( 1) C 6 0.57 1.12 0.023 2. BD ( 1)Mo 1 - C 4 /101. RY*( 1) C 8 0.57 1.12 0.023 2. BD ( 1)Mo 1 - C 4 /159. BD*( 1)Mo 1 - C 2 9.86 0.95 0.087 2. BD ( 1)Mo 1 - C 4 /160. BD*( 1)Mo 1 - C 4 0.55 0.95 0.020 2. BD ( 1)Mo 1 - C 4 /161. BD*( 1)Mo 1 - C 6 6.23 0.95 0.069 2. BD ( 1)Mo 1 - C 4 /162. BD*( 1)Mo 1 - C 8 6.23 0.95 0.069 2. BD ( 1)Mo 1 - C 4 /163. BD*( 1)Mo 1 - P 10 4.01 1.00 0.056 2. BD ( 1)Mo 1 - C 4 /164. BD*( 1)Mo 1 - P 23 4.13 1.00 0.057 2. BD ( 1)Mo 1 - C 4 /168. BD*( 1) C 4 - O 5 0.94 1.13 0.030 2. BD ( 1)Mo 1 - C 4 /171. BD*( 1) C 6 - O 7 0.89 1.13 0.029 2. BD ( 1)Mo 1 - C 4 /173. BD*( 3) C 6 - O 7 1.87 0.56 0.030 2. BD ( 1)Mo 1 - C 4 /174. BD*( 1) C 8 - O 9 0.90 1.13 0.029 2. BD ( 1)Mo 1 - C 4 /176. BD*( 3) C 8 - O 9 1.88 0.56 0.030 2. BD ( 1)Mo 1 - C 4 /190. BD*( 1) P 23 - C 28 0.95 0.77 0.024 3. BD ( 1)Mo 1 - C 6 / 68. RY*( 1)Mo 1 2.45 11.44 0.153 3. BD ( 1)Mo 1 - C 6 / 77. RY*( 1) C 2 0.57 1.12 0.023 3. BD ( 1)Mo 1 - C 6 / 85. RY*( 1) C 4 0.57 1.12 0.023 3. BD ( 1)Mo 1 - C 6 / 96. RY*( 4) C 6 1.04 2.04 0.042 3. BD ( 1)Mo 1 - C 6 / 99. RY*( 3) O 7 1.51 2.65 0.058 3. BD ( 1)Mo 1 - C 6 /101. RY*( 1) C 8 1.37 1.12 0.036 3. BD ( 1)Mo 1 - C 6 /159. BD*( 1)Mo 1 - C 2 6.23 0.95 0.069 3. BD ( 1)Mo 1 - C 6 /160. BD*( 1)Mo 1 - C 4 6.24 0.95 0.069 3. BD ( 1)Mo 1 - C 6 /161. BD*( 1)Mo 1 - C 6 0.55 0.95 0.020 3. BD ( 1)Mo 1 - C 6 /162. BD*( 1)Mo 1 - C 8 9.85 0.95 0.086 3. BD ( 1)Mo 1 - C 6 /163. BD*( 1)Mo 1 - P 10 4.06 1.00 0.057 3. BD ( 1)Mo 1 - C 6 /164. BD*( 1)Mo 1 - P 23 4.12 1.00 0.057 3. BD ( 1)Mo 1 - C 6 /165. BD*( 1) C 2 - O 3 0.90 1.13 0.029 3. BD ( 1)Mo 1 - C 6 /167. BD*( 3) C 2 - O 3 2.00 0.56 0.031 3. BD ( 1)Mo 1 - C 6 /168. BD*( 1) C 4 - O 5 0.89 1.13 0.029 3. BD ( 1)Mo 1 - C 6 /170. BD*( 3) C 4 - O 5 1.99 0.56 0.031 3. BD ( 1)Mo 1 - C 6 /171. BD*( 1) C 6 - O 7 0.94 1.13 0.030 3. BD ( 1)Mo 1 - C 6 /177. BD*( 1) P 10 - C 11 0.57 0.77 0.019 3. BD ( 1)Mo 1 - C 6 /189. BD*( 1) P 23 - C 24 0.83 0.77 0.023 4. BD ( 1)Mo 1 - C 8 / 68. RY*( 1)Mo 1 2.45 11.44 0.153 4. BD ( 1)Mo 1 - C 8 / 77. RY*( 1) C 2 0.58 1.12 0.023 4. BD ( 1)Mo 1 - C 8 / 85. RY*( 1) C 4 0.57 1.12 0.023 4. BD ( 1)Mo 1 - C 8 / 93. RY*( 1) C 6 1.37 1.12 0.036 4. BD ( 1)Mo 1 - C 8 /104. RY*( 4) C 8 1.04 2.04 0.042 4. BD ( 1)Mo 1 - C 8 /107. RY*( 3) O 9 1.51 2.65 0.058 4. BD ( 1)Mo 1 - C 8 /159. BD*( 1)Mo 1 - C 2 6.24 0.95 0.069 4. BD ( 1)Mo 1 - C 8 /160. BD*( 1)Mo 1 - C 4 6.24 0.95 0.069 4. BD ( 1)Mo 1 - C 8 /161. BD*( 1)Mo 1 - C 6 9.84 0.95 0.086 4. BD ( 1)Mo 1 - C 8 /162. BD*( 1)Mo 1 - C 8 0.55 0.95 0.020 4. BD ( 1)Mo 1 - C 8 /163. BD*( 1)Mo 1 - P 10 4.12 1.00 0.057 4. BD ( 1)Mo 1 - C 8 /164. BD*( 1)Mo 1 - P 23 4.06 1.00 0.057 4. BD ( 1)Mo 1 - C 8 /165. BD*( 1) C 2 - O 3 0.89 1.13 0.029 4. BD ( 1)Mo 1 - C 8 /167. BD*( 3) C 2 - O 3 1.99 0.56 0.030 4. BD ( 1)Mo 1 - C 8 /168. BD*( 1) C 4 - O 5 0.90 1.13 0.029 4. BD ( 1)Mo 1 - C 8 /170. BD*( 3) C 4 - O 5 2.00 0.56 0.031 4. BD ( 1)Mo 1 - C 8 /174. BD*( 1) C 8 - O 9 0.94 1.13 0.030 4. BD ( 1)Mo 1 - C 8 /178. BD*( 1) P 10 - C 15 0.83 0.77 0.023 4. BD ( 1)Mo 1 - C 8 /191. BD*( 1) P 23 - C 32 0.57 0.77 0.019 5. BD ( 1)Mo 1 - P 10 / 68. RY*( 1)Mo 1 3.42 11.24 0.181 5. BD ( 1)Mo 1 - P 10 / 80. RY*( 4) C 2 0.70 1.82 0.033 5. BD ( 1)Mo 1 - P 10 / 88. RY*( 4) C 4 0.83 1.82 0.036 5. BD ( 1)Mo 1 - P 10 / 96. RY*( 4) C 6 0.82 1.84 0.036 5. BD ( 1)Mo 1 - P 10 /104. RY*( 4) C 8 0.73 1.84 0.034 5. BD ( 1)Mo 1 - P 10 /109. RY*( 1) P 10 0.62 2.53 0.037 5. BD ( 1)Mo 1 - P 10 /112. RY*( 4) P 10 1.99 15.09 0.161 5. BD ( 1)Mo 1 - P 10 /159. BD*( 1)Mo 1 - C 2 4.78 0.75 0.054 5. BD ( 1)Mo 1 - P 10 /160. BD*( 1)Mo 1 - C 4 4.59 0.75 0.053 5. BD ( 1)Mo 1 - P 10 /161. BD*( 1)Mo 1 - C 6 4.65 0.75 0.054 5. BD ( 1)Mo 1 - P 10 /162. BD*( 1)Mo 1 - C 8 4.76 0.75 0.054 5. BD ( 1)Mo 1 - P 10 /163. BD*( 1)Mo 1 - P 10 6.46 0.80 0.065 5. BD ( 1)Mo 1 - P 10 /164. BD*( 1)Mo 1 - P 23 8.20 0.80 0.073 5. BD ( 1)Mo 1 - P 10 /165. BD*( 1) C 2 - O 3 0.56 0.93 0.021 5. BD ( 1)Mo 1 - P 10 /166. BD*( 2) C 2 - O 3 3.47 0.36 0.032 5. BD ( 1)Mo 1 - P 10 /168. BD*( 1) C 4 - O 5 0.62 0.93 0.022 5. BD ( 1)Mo 1 - P 10 /169. BD*( 2) C 4 - O 5 3.08 0.36 0.031 5. BD ( 1)Mo 1 - P 10 /171. BD*( 1) C 6 - O 7 0.62 0.93 0.022 5. BD ( 1)Mo 1 - P 10 /172. BD*( 2) C 6 - O 7 2.97 0.36 0.030 5. BD ( 1)Mo 1 - P 10 /174. BD*( 1) C 8 - O 9 0.57 0.93 0.021 5. BD ( 1)Mo 1 - P 10 /175. BD*( 2) C 8 - O 9 3.18 0.36 0.031 5. BD ( 1)Mo 1 - P 10 /177. BD*( 1) P 10 - C 11 1.74 0.57 0.029 5. BD ( 1)Mo 1 - P 10 /178. BD*( 1) P 10 - C 15 1.83 0.57 0.030 5. BD ( 1)Mo 1 - P 10 /179. BD*( 1) P 10 - C 19 1.88 0.57 0.030 5. BD ( 1)Mo 1 - P 10 /180. BD*( 1) C 11 - H 12 2.15 0.82 0.039 5. BD ( 1)Mo 1 - P 10 /184. BD*( 1) C 15 - H 17 2.12 0.82 0.039 5. BD ( 1)Mo 1 - P 10 /186. BD*( 1) C 19 - H 20 2.11 0.82 0.039 6. BD ( 1)Mo 1 - P 23 / 68. RY*( 1)Mo 1 3.42 11.24 0.181 6. BD ( 1)Mo 1 - P 23 / 80. RY*( 4) C 2 0.83 1.82 0.036 6. BD ( 1)Mo 1 - P 23 / 88. RY*( 4) C 4 0.70 1.82 0.033 6. BD ( 1)Mo 1 - P 23 / 96. RY*( 4) C 6 0.73 1.84 0.034 6. BD ( 1)Mo 1 - P 23 /104. RY*( 4) C 8 0.82 1.84 0.036 6. BD ( 1)Mo 1 - P 23 /134. RY*( 1) P 23 0.62 2.53 0.037 6. BD ( 1)Mo 1 - P 23 /137. RY*( 4) P 23 1.99 15.09 0.161 6. BD ( 1)Mo 1 - P 23 /159. BD*( 1)Mo 1 - C 2 4.59 0.75 0.053 6. BD ( 1)Mo 1 - P 23 /160. BD*( 1)Mo 1 - C 4 4.79 0.75 0.054 6. BD ( 1)Mo 1 - P 23 /161. BD*( 1)Mo 1 - C 6 4.75 0.75 0.054 6. BD ( 1)Mo 1 - P 23 /162. BD*( 1)Mo 1 - C 8 4.65 0.75 0.054 6. BD ( 1)Mo 1 - P 23 /163. BD*( 1)Mo 1 - P 10 8.21 0.80 0.073 6. BD ( 1)Mo 1 - P 23 /164. BD*( 1)Mo 1 - P 23 6.47 0.80 0.065 6. BD ( 1)Mo 1 - P 23 /165. BD*( 1) C 2 - O 3 0.62 0.93 0.022 6. BD ( 1)Mo 1 - P 23 /166. BD*( 2) C 2 - O 3 3.09 0.36 0.031 6. BD ( 1)Mo 1 - P 23 /168. BD*( 1) C 4 - O 5 0.56 0.93 0.021 6. BD ( 1)Mo 1 - P 23 /169. BD*( 2) C 4 - O 5 3.47 0.36 0.032 6. BD ( 1)Mo 1 - P 23 /171. BD*( 1) C 6 - O 7 0.57 0.93 0.021 6. BD ( 1)Mo 1 - P 23 /172. BD*( 2) C 6 - O 7 3.17 0.36 0.031 6. BD ( 1)Mo 1 - P 23 /174. BD*( 1) C 8 - O 9 0.62 0.93 0.022 6. BD ( 1)Mo 1 - P 23 /175. BD*( 2) C 8 - O 9 2.97 0.36 0.030 6. BD ( 1)Mo 1 - P 23 /189. BD*( 1) P 23 - C 24 1.82 0.57 0.029 6. BD ( 1)Mo 1 - P 23 /190. BD*( 1) P 23 - C 28 1.88 0.57 0.030 6. BD ( 1)Mo 1 - P 23 /191. BD*( 1) P 23 - C 32 1.74 0.57 0.029 6. BD ( 1)Mo 1 - P 23 /192. BD*( 1) C 24 - H 25 2.13 0.82 0.039 6. BD ( 1)Mo 1 - P 23 /196. BD*( 1) C 28 - H 30 2.11 0.82 0.039 6. BD ( 1)Mo 1 - P 23 /198. BD*( 1) C 32 - H 33 2.15 0.82 0.039 7. BD ( 1) C 2 - O 3 / 68. RY*( 1)Mo 1 0.67 12.06 0.081 7. BD ( 1) C 2 - O 3 / 77. RY*( 1) C 2 2.25 1.73 0.056 7. BD ( 1) C 2 - O 3 / 88. RY*( 4) C 4 0.61 2.63 0.036 7. BD ( 1) C 2 - O 3 /159. BD*( 1)Mo 1 - C 2 1.03 1.56 0.036 9. BD ( 3) C 2 - O 3 / 63. LP ( 3)Mo 1 1.72 0.27 0.036 10. BD ( 1) C 4 - O 5 / 68. RY*( 1)Mo 1 0.67 12.06 0.080 10. BD ( 1) C 4 - O 5 / 80. RY*( 4) C 2 0.61 2.63 0.036 10. BD ( 1) C 4 - O 5 / 85. RY*( 1) C 4 2.25 1.73 0.056 10. BD ( 1) C 4 - O 5 /160. BD*( 1)Mo 1 - C 4 1.03 1.56 0.036 12. BD ( 3) C 4 - O 5 / 63. LP ( 3)Mo 1 1.72 0.27 0.036 13. BD ( 1) C 6 - O 7 / 68. RY*( 1)Mo 1 0.68 12.06 0.081 13. BD ( 1) C 6 - O 7 / 93. RY*( 1) C 6 2.26 1.73 0.056 13. BD ( 1) C 6 - O 7 /104. RY*( 4) C 8 0.63 2.66 0.036 13. BD ( 1) C 6 - O 7 /161. BD*( 1)Mo 1 - C 6 1.04 1.56 0.037 15. BD ( 3) C 6 - O 7 / 63. LP ( 3)Mo 1 1.63 0.27 0.035 16. BD ( 1) C 8 - O 9 / 68. RY*( 1)Mo 1 0.68 12.06 0.081 16. BD ( 1) C 8 - O 9 / 96. RY*( 4) C 6 0.63 2.66 0.037 16. BD ( 1) C 8 - O 9 /101. RY*( 1) C 8 2.26 1.73 0.056 16. BD ( 1) C 8 - O 9 /162. BD*( 1)Mo 1 - C 8 1.04 1.56 0.037 18. BD ( 3) C 8 - O 9 / 63. LP ( 3)Mo 1 1.63 0.27 0.035 19. BD ( 1) P 10 - C 11 /178. BD*( 1) P 10 - C 15 0.57 0.72 0.018 19. BD ( 1) P 10 - C 11 /179. BD*( 1) P 10 - C 19 0.57 0.72 0.018 19. BD ( 1) P 10 - C 11 /183. BD*( 1) C 15 - H 16 1.37 0.98 0.033 19. BD ( 1) P 10 - C 11 /187. BD*( 1) C 19 - H 21 1.36 0.98 0.033 20. BD ( 1) P 10 - C 15 /177. BD*( 1) P 10 - C 11 0.57 0.72 0.018 20. BD ( 1) P 10 - C 15 /179. BD*( 1) P 10 - C 19 0.57 0.72 0.018 20. BD ( 1) P 10 - C 15 /181. BD*( 1) C 11 - H 13 1.37 0.99 0.033 20. BD ( 1) P 10 - C 15 /188. BD*( 1) C 19 - H 22 1.34 0.99 0.033 21. BD ( 1) P 10 - C 19 /177. BD*( 1) P 10 - C 11 0.57 0.72 0.018 21. BD ( 1) P 10 - C 19 /178. BD*( 1) P 10 - C 15 0.58 0.72 0.018 21. BD ( 1) P 10 - C 19 /182. BD*( 1) C 11 - H 14 1.36 0.99 0.033 21. BD ( 1) P 10 - C 19 /185. BD*( 1) C 15 - H 18 1.34 0.99 0.033 22. BD ( 1) C 11 - H 12 /163. BD*( 1)Mo 1 - P 10 1.06 0.96 0.029 23. BD ( 1) C 11 - H 13 /178. BD*( 1) P 10 - C 15 1.83 0.73 0.033 24. BD ( 1) C 11 - H 14 /179. BD*( 1) P 10 - C 19 1.87 0.73 0.033 25. BD ( 1) C 15 - H 16 /177. BD*( 1) P 10 - C 11 1.78 0.73 0.032 26. BD ( 1) C 15 - H 17 /163. BD*( 1)Mo 1 - P 10 1.08 0.96 0.029 27. BD ( 1) C 15 - H 18 /179. BD*( 1) P 10 - C 19 1.89 0.73 0.033 28. BD ( 1) C 19 - H 20 /163. BD*( 1)Mo 1 - P 10 1.08 0.96 0.029 29. BD ( 1) C 19 - H 21 /177. BD*( 1) P 10 - C 11 1.79 0.73 0.032 30. BD ( 1) C 19 - H 22 /178. BD*( 1) P 10 - C 15 1.87 0.73 0.033 31. BD ( 1) P 23 - C 24 /190. BD*( 1) P 23 - C 28 0.57 0.72 0.018 31. BD ( 1) P 23 - C 24 /191. BD*( 1) P 23 - C 32 0.57 0.72 0.018 31. BD ( 1) P 23 - C 24 /197. BD*( 1) C 28 - H 31 1.34 0.99 0.033 31. BD ( 1) P 23 - C 24 /200. BD*( 1) C 32 - H 35 1.37 0.99 0.033 32. BD ( 1) P 23 - C 28 /189. BD*( 1) P 23 - C 24 0.58 0.72 0.018 32. BD ( 1) P 23 - C 28 /191. BD*( 1) P 23 - C 32 0.58 0.72 0.018 32. BD ( 1) P 23 - C 28 /194. BD*( 1) C 24 - H 27 1.34 0.99 0.033 32. BD ( 1) P 23 - C 28 /199. BD*( 1) C 32 - H 34 1.36 0.99 0.033 33. BD ( 1) P 23 - C 32 /189. BD*( 1) P 23 - C 24 0.57 0.72 0.018 33. BD ( 1) P 23 - C 32 /190. BD*( 1) P 23 - C 28 0.57 0.72 0.018 33. BD ( 1) P 23 - C 32 /193. BD*( 1) C 24 - H 26 1.37 0.98 0.033 33. BD ( 1) P 23 - C 32 /195. BD*( 1) C 28 - H 29 1.36 0.98 0.033 34. BD ( 1) C 24 - H 25 /164. BD*( 1)Mo 1 - P 23 1.08 0.96 0.029 35. BD ( 1) C 24 - H 26 /191. BD*( 1) P 23 - C 32 1.78 0.73 0.032 36. BD ( 1) C 24 - H 27 /190. BD*( 1) P 23 - C 28 1.90 0.73 0.033 37. BD ( 1) C 28 - H 29 /191. BD*( 1) P 23 - C 32 1.79 0.73 0.032 38. BD ( 1) C 28 - H 30 /164. BD*( 1)Mo 1 - P 23 1.08 0.96 0.029 39. BD ( 1) C 28 - H 31 /189. BD*( 1) P 23 - C 24 1.86 0.73 0.033 40. BD ( 1) C 32 - H 33 /164. BD*( 1)Mo 1 - P 23 1.06 0.96 0.029 41. BD ( 1) C 32 - H 34 /190. BD*( 1) P 23 - C 28 1.88 0.73 0.033 42. BD ( 1) C 32 - H 35 /189. BD*( 1) P 23 - C 24 1.83 0.73 0.033 43. CR ( 1)Mo 1 / 68. RY*( 1)Mo 1 2.81 13.18 0.172 43. CR ( 1)Mo 1 / 77. RY*( 1) C 2 2.40 2.85 0.074 43. CR ( 1)Mo 1 / 80. RY*( 4) C 2 0.75 3.76 0.048 43. CR ( 1)Mo 1 / 85. RY*( 1) C 4 2.40 2.86 0.074 43. CR ( 1)Mo 1 / 88. RY*( 4) C 4 0.75 3.76 0.048 43. CR ( 1)Mo 1 / 93. RY*( 1) C 6 2.41 2.86 0.074 43. CR ( 1)Mo 1 / 96. RY*( 4) C 6 0.77 3.78 0.048 43. CR ( 1)Mo 1 /101. RY*( 1) C 8 2.41 2.86 0.074 43. CR ( 1)Mo 1 /104. RY*( 4) C 8 0.77 3.78 0.048 43. CR ( 1)Mo 1 /109. RY*( 1) P 10 0.71 4.46 0.050 43. CR ( 1)Mo 1 /134. RY*( 1) P 23 0.71 4.46 0.050 43. CR ( 1)Mo 1 /159. BD*( 1)Mo 1 - C 2 1.13 2.69 0.050 43. CR ( 1)Mo 1 /160. BD*( 1)Mo 1 - C 4 1.13 2.69 0.050 43. CR ( 1)Mo 1 /161. BD*( 1)Mo 1 - C 6 1.13 2.69 0.050 43. CR ( 1)Mo 1 /162. BD*( 1)Mo 1 - C 8 1.13 2.69 0.050 43. CR ( 1)Mo 1 /165. BD*( 1) C 2 - O 3 6.83 2.87 0.125 43. CR ( 1)Mo 1 /168. BD*( 1) C 4 - O 5 6.83 2.87 0.125 43. CR ( 1)Mo 1 /171. BD*( 1) C 6 - O 7 6.85 2.87 0.126 43. CR ( 1)Mo 1 /174. BD*( 1) C 8 - O 9 6.85 2.87 0.126 43. CR ( 1)Mo 1 /177. BD*( 1) P 10 - C 11 0.57 2.50 0.034 43. CR ( 1)Mo 1 /178. BD*( 1) P 10 - C 15 0.63 2.50 0.036 43. CR ( 1)Mo 1 /179. BD*( 1) P 10 - C 19 0.66 2.51 0.036 43. CR ( 1)Mo 1 /189. BD*( 1) P 23 - C 24 0.63 2.50 0.035 43. CR ( 1)Mo 1 /190. BD*( 1) P 23 - C 28 0.66 2.50 0.037 43. CR ( 1)Mo 1 /191. BD*( 1) P 23 - C 32 0.57 2.50 0.034 44. CR ( 2)Mo 1 /166. BD*( 2) C 2 - O 3 1.14 1.43 0.038 44. CR ( 2)Mo 1 /169. BD*( 2) C 4 - O 5 1.14 1.43 0.038 44. CR ( 2)Mo 1 /172. BD*( 2) C 6 - O 7 1.09 1.43 0.037 44. CR ( 2)Mo 1 /175. BD*( 2) C 8 - O 9 1.09 1.43 0.037 45. CR ( 3)Mo 1 /165. BD*( 1) C 2 - O 3 1.50 1.99 0.049 45. CR ( 3)Mo 1 /168. BD*( 1) C 4 - O 5 1.50 1.99 0.049 45. CR ( 3)Mo 1 /171. BD*( 1) C 6 - O 7 1.14 1.99 0.042 45. CR ( 3)Mo 1 /173. BD*( 3) C 6 - O 7 0.60 1.42 0.027 45. CR ( 3)Mo 1 /174. BD*( 1) C 8 - O 9 1.14 1.99 0.042 45. CR ( 3)Mo 1 /176. BD*( 3) C 8 - O 9 0.60 1.42 0.027 46. CR ( 4)Mo 1 /165. BD*( 1) C 2 - O 3 1.13 1.99 0.042 46. CR ( 4)Mo 1 /167. BD*( 3) C 2 - O 3 0.63 1.42 0.028 46. CR ( 4)Mo 1 /168. BD*( 1) C 4 - O 5 1.13 1.99 0.042 46. CR ( 4)Mo 1 /170. BD*( 3) C 4 - O 5 0.63 1.42 0.028 46. CR ( 4)Mo 1 /171. BD*( 1) C 6 - O 7 1.50 1.99 0.049 46. CR ( 4)Mo 1 /174. BD*( 1) C 8 - O 9 1.50 1.99 0.049 47. CR ( 1) C 2 / 84. RY*( 4) O 3 0.66 10.93 0.076 47. CR ( 1) C 2 /159. BD*( 1)Mo 1 - C 2 1.53 10.54 0.116 47. CR ( 1) C 2 /165. BD*( 1) C 2 - O 3 1.25 10.73 0.104 48. CR ( 1) O 3 / 77. RY*( 1) C 2 6.18 19.52 0.312 48. CR ( 1) O 3 /159. BD*( 1)Mo 1 - C 2 0.88 19.35 0.119 49. CR ( 1) C 4 / 92. RY*( 4) O 5 0.66 10.93 0.076 49. CR ( 1) C 4 /160. BD*( 1)Mo 1 - C 4 1.53 10.54 0.116 49. CR ( 1) C 4 /168. BD*( 1) C 4 - O 5 1.25 10.73 0.104 50. CR ( 1) O 5 / 85. RY*( 1) C 4 6.18 19.52 0.312 50. CR ( 1) O 5 /160. BD*( 1)Mo 1 - C 4 0.88 19.35 0.119 51. CR ( 1) C 6 /100. RY*( 4) O 7 0.67 10.92 0.076 51. CR ( 1) C 6 /161. BD*( 1)Mo 1 - C 6 1.53 10.54 0.116 51. CR ( 1) C 6 /171. BD*( 1) C 6 - O 7 1.25 10.73 0.104 52. CR ( 1) O 7 / 93. RY*( 1) C 6 6.19 19.52 0.312 52. CR ( 1) O 7 /161. BD*( 1)Mo 1 - C 6 0.88 19.35 0.119 53. CR ( 1) C 8 /108. RY*( 4) O 9 0.66 10.92 0.076 53. CR ( 1) C 8 /162. BD*( 1)Mo 1 - C 8 1.53 10.54 0.116 53. CR ( 1) C 8 /174. BD*( 1) C 8 - O 9 1.25 10.73 0.104 54. CR ( 1) O 9 /101. RY*( 1) C 8 6.19 19.52 0.312 54. CR ( 1) O 9 /162. BD*( 1)Mo 1 - C 8 0.88 19.35 0.119 55. CR ( 1) C 11 /110. RY*( 2) P 10 0.63 10.76 0.074 55. CR ( 1) C 11 /117. RY*( 1) H 12 0.75 10.92 0.081 55. CR ( 1) C 11 /118. RY*( 1) H 13 0.79 10.96 0.083 55. CR ( 1) C 11 /119. RY*( 1) H 14 0.79 10.96 0.083 56. CR ( 1) C 15 /124. RY*( 1) H 16 0.78 10.95 0.083 56. CR ( 1) C 15 /125. RY*( 1) H 17 0.75 10.93 0.081 56. CR ( 1) C 15 /126. RY*( 1) H 18 0.78 10.94 0.083 57. CR ( 1) C 19 /111. RY*( 3) P 10 0.61 10.76 0.072 57. CR ( 1) C 19 /131. RY*( 1) H 20 0.74 10.93 0.081 57. CR ( 1) C 19 /132. RY*( 1) H 21 0.78 10.94 0.082 57. CR ( 1) C 19 /133. RY*( 1) H 22 0.78 10.94 0.083 58. CR ( 1) C 24 /142. RY*( 1) H 25 0.75 10.93 0.081 58. CR ( 1) C 24 /143. RY*( 1) H 26 0.78 10.95 0.083 58. CR ( 1) C 24 /144. RY*( 1) H 27 0.79 10.94 0.083 59. CR ( 1) C 28 /136. RY*( 3) P 23 0.61 10.76 0.073 59. CR ( 1) C 28 /149. RY*( 1) H 29 0.78 10.94 0.082 59. CR ( 1) C 28 /150. RY*( 1) H 30 0.74 10.93 0.081 59. CR ( 1) C 28 /151. RY*( 1) H 31 0.78 10.94 0.083 60. CR ( 1) C 32 /135. RY*( 2) P 23 0.63 10.76 0.074 60. CR ( 1) C 32 /156. RY*( 1) H 33 0.75 10.92 0.081 60. CR ( 1) C 32 /157. RY*( 1) H 34 0.79 10.96 0.083 60. CR ( 1) C 32 /158. RY*( 1) H 35 0.79 10.96 0.083 61. LP ( 1)Mo 1 / 70. RY*( 3)Mo 1 0.58 0.71 0.021 61. LP ( 1)Mo 1 / 79. RY*( 3) C 2 0.57 0.67 0.020 61. LP ( 1)Mo 1 / 87. RY*( 3) C 4 0.57 0.67 0.020 61. LP ( 1)Mo 1 / 95. RY*( 3) C 6 1.40 0.63 0.030 61. LP ( 1)Mo 1 /103. RY*( 3) C 8 1.40 0.63 0.030 61. LP ( 1)Mo 1 /110. RY*( 2) P 10 0.69 0.84 0.024 61. LP ( 1)Mo 1 /135. RY*( 2) P 23 0.69 0.84 0.024 61. LP ( 1)Mo 1 /166. BD*( 2) C 2 - O 3 13.21 0.16 0.043 61. LP ( 1)Mo 1 /169. BD*( 2) C 4 - O 5 13.22 0.16 0.043 61. LP ( 1)Mo 1 /172. BD*( 2) C 6 - O 7 29.68 0.16 0.064 61. LP ( 1)Mo 1 /173. BD*( 3) C 6 - O 7 2.39 0.16 0.019 61. LP ( 1)Mo 1 /175. BD*( 2) C 8 - O 9 29.76 0.16 0.065 61. LP ( 1)Mo 1 /176. BD*( 3) C 8 - O 9 2.33 0.16 0.018 61. LP ( 1)Mo 1 /177. BD*( 1) P 10 - C 11 1.79 0.36 0.025 61. LP ( 1)Mo 1 /178. BD*( 1) P 10 - C 15 0.67 0.36 0.016 61. LP ( 1)Mo 1 /189. BD*( 1) P 23 - C 24 0.67 0.36 0.015 61. LP ( 1)Mo 1 /191. BD*( 1) P 23 - C 32 1.79 0.36 0.025 62. LP ( 2)Mo 1 / 79. RY*( 3) C 2 1.47 0.67 0.032 62. LP ( 2)Mo 1 / 87. RY*( 3) C 4 1.47 0.67 0.032 62. LP ( 2)Mo 1 / 95. RY*( 3) C 6 0.63 0.63 0.020 62. LP ( 2)Mo 1 /103. RY*( 3) C 8 0.62 0.63 0.020 62. LP ( 2)Mo 1 /111. RY*( 3) P 10 0.70 0.85 0.025 62. LP ( 2)Mo 1 /136. RY*( 3) P 23 0.70 0.85 0.025 62. LP ( 2)Mo 1 /166. BD*( 2) C 2 - O 3 31.34 0.16 0.066 62. LP ( 2)Mo 1 /167. BD*( 3) C 2 - O 3 0.94 0.16 0.012 62. LP ( 2)Mo 1 /169. BD*( 2) C 4 - O 5 31.47 0.16 0.066 62. LP ( 2)Mo 1 /170. BD*( 3) C 4 - O 5 0.93 0.16 0.012 62. LP ( 2)Mo 1 /172. BD*( 2) C 6 - O 7 12.27 0.16 0.041 62. LP ( 2)Mo 1 /173. BD*( 3) C 6 - O 7 1.12 0.16 0.013 62. LP ( 2)Mo 1 /175. BD*( 2) C 8 - O 9 12.35 0.16 0.042 62. LP ( 2)Mo 1 /176. BD*( 3) C 8 - O 9 1.11 0.16 0.013 62. LP ( 2)Mo 1 /178. BD*( 1) P 10 - C 15 1.18 0.36 0.021 62. LP ( 2)Mo 1 /179. BD*( 1) P 10 - C 19 1.59 0.36 0.024 62. LP ( 2)Mo 1 /189. BD*( 1) P 23 - C 24 1.19 0.36 0.021 62. LP ( 2)Mo 1 /190. BD*( 1) P 23 - C 28 1.58 0.36 0.024 63. LP ( 3)Mo 1 / 76. RY*( 9)Mo 1 1.41 0.75 0.034 63. LP ( 3)Mo 1 / 78. RY*( 2) C 2 1.92 0.58 0.035 63. LP ( 3)Mo 1 / 86. RY*( 2) C 4 1.92 0.58 0.035 63. LP ( 3)Mo 1 / 94. RY*( 2) C 6 1.74 0.59 0.034 63. LP ( 3)Mo 1 /102. RY*( 2) C 8 1.74 0.59 0.034 63. LP ( 3)Mo 1 /166. BD*( 2) C 2 - O 3 1.03 0.15 0.012 63. LP ( 3)Mo 1 /167. BD*( 3) C 2 - O 3 34.04 0.15 0.072 63. LP ( 3)Mo 1 /169. BD*( 2) C 4 - O 5 1.01 0.15 0.012 63. LP ( 3)Mo 1 /170. BD*( 3) C 4 - O 5 34.06 0.15 0.072 63. LP ( 3)Mo 1 /172. BD*( 2) C 6 - O 7 2.98 0.15 0.021 63. LP ( 3)Mo 1 /173. BD*( 3) C 6 - O 7 32.40 0.15 0.070 63. LP ( 3)Mo 1 /175. BD*( 2) C 8 - O 9 2.92 0.15 0.021 63. LP ( 3)Mo 1 /176. BD*( 3) C 8 - O 9 32.46 0.15 0.070 64. LP ( 1) O 3 / 77. RY*( 1) C 2 14.60 1.27 0.122 64. LP ( 1) O 3 /159. BD*( 1)Mo 1 - C 2 5.45 1.10 0.070 65. LP ( 1) O 5 / 85. RY*( 1) C 4 14.60 1.27 0.122 65. LP ( 1) O 5 /160. BD*( 1)Mo 1 - C 4 5.45 1.10 0.070 66. LP ( 1) O 7 / 93. RY*( 1) C 6 14.59 1.27 0.122 66. LP ( 1) O 7 /161. BD*( 1)Mo 1 - C 6 5.45 1.10 0.070 67. LP ( 1) O 9 /101. RY*( 1) C 8 14.59 1.27 0.122 67. LP ( 1) O 9 /162. BD*( 1)Mo 1 - C 8 5.45 1.10 0.070 166. BD*( 2) C 2 - O 3 / 79. RY*( 3) C 2 1.08 0.52 0.062 166. BD*( 2) C 2 - O 3 / 81. RY*( 1) O 3 1.64 0.83 0.097 166. BD*( 2) C 2 - O 3 /163. BD*( 1)Mo 1 - P 10 0.79 0.43 0.042 166. BD*( 2) C 2 - O 3 /164. BD*( 1)Mo 1 - P 23 1.00 0.43 0.047 167. BD*( 3) C 2 - O 3 / 78. RY*( 2) C 2 0.82 0.42 0.058 167. BD*( 3) C 2 - O 3 / 82. RY*( 2) O 3 1.11 0.83 0.096 169. BD*( 2) C 4 - O 5 / 87. RY*( 3) C 4 1.09 0.52 0.062 169. BD*( 2) C 4 - O 5 / 89. RY*( 1) O 5 1.64 0.83 0.097 169. BD*( 2) C 4 - O 5 /163. BD*( 1)Mo 1 - P 10 1.00 0.43 0.047 169. BD*( 2) C 4 - O 5 /164. BD*( 1)Mo 1 - P 23 0.79 0.43 0.042 170. BD*( 3) C 4 - O 5 / 86. RY*( 2) C 4 0.82 0.42 0.058 170. BD*( 3) C 4 - O 5 / 90. RY*( 2) O 5 1.11 0.83 0.096 172. BD*( 2) C 6 - O 7 / 94. RY*( 2) C 6 0.72 0.44 0.047 172. BD*( 2) C 6 - O 7 / 95. RY*( 3) C 6 0.86 0.48 0.053 172. BD*( 2) C 6 - O 7 / 97. RY*( 1) O 7 1.49 0.83 0.094 172. BD*( 2) C 6 - O 7 /163. BD*( 1)Mo 1 - P 10 0.90 0.43 0.045 172. BD*( 2) C 6 - O 7 /164. BD*( 1)Mo 1 - P 23 0.79 0.43 0.042 173. BD*( 3) C 6 - O 7 / 94. RY*( 2) C 6 0.59 0.44 0.049 173. BD*( 3) C 6 - O 7 / 98. RY*( 2) O 7 1.06 0.83 0.093 175. BD*( 2) C 8 - O 9 /102. RY*( 2) C 8 0.71 0.44 0.047 175. BD*( 2) C 8 - O 9 /103. RY*( 3) C 8 0.86 0.48 0.054 175. BD*( 2) C 8 - O 9 /105. RY*( 1) O 9 1.50 0.83 0.094 175. BD*( 2) C 8 - O 9 /163. BD*( 1)Mo 1 - P 10 0.79 0.43 0.042 175. BD*( 2) C 8 - O 9 /164. BD*( 1)Mo 1 - P 23 0.90 0.43 0.045 176. BD*( 3) C 8 - O 9 /102. RY*( 2) C 8 0.60 0.44 0.050 176. BD*( 3) C 8 - O 9 /106. RY*( 2) O 9 1.06 0.83 0.093 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C10H18O4P2Mo) 1. BD ( 1)Mo 1 - C 2 1.91441 -0.56046 160(g),162(g),161(g),163(g) 164(g),68(g),173(v),176(v) 83(v),85(v),80(g),165(g) 179(v),171(v),174(v),101(v) 93(v),159(g) 2. BD ( 1)Mo 1 - C 4 1.91439 -0.56046 159(g),162(g),161(g),164(g) 163(g),68(g),176(v),173(v) 91(v),77(v),88(g),168(g) 190(v),174(v),171(v),93(v) 101(v),160(g) 3. BD ( 1)Mo 1 - C 6 1.91444 -0.56046 162(g),160(g),159(g),164(g) 163(g),68(g),167(v),170(v) 99(v),101(v),96(g),171(g) 165(v),168(v),189(v),85(v) 77(v),177(v),161(g) 4. BD ( 1)Mo 1 - C 8 1.91443 -0.56045 161(g),159(g),160(g),163(g) 164(g),68(g),170(v),167(v) 107(v),93(v),104(g),174(g) 168(v),165(v),178(v),77(v) 85(v),191(v),162(g) 5. BD ( 1)Mo 1 - P 10 1.86043 -0.36142 164(g),163(g),159(g),162(g) 161(g),160(g),68(g),166(v) 175(v),169(v),172(v),180(v) 184(v),186(v),112(g),179(g) 178(g),177(g),88(v),96(v) 104(v),80(v),109(g),168(v) 171(v),174(v),165(v) 6. BD ( 1)Mo 1 - P 23 1.86042 -0.36142 163(g),164(g),160(g),161(g) 162(g),159(g),68(g),169(v) 172(v),166(v),175(v),198(v) 192(v),196(v),137(g),190(g) 189(g),191(g),80(v),104(v) 96(v),88(v),134(g),165(v) 174(v),171(v),168(v) 7. BD ( 1) C 2 - O 3 1.99790 -1.17342 77(g),159(g),68(v),88(r) 8. BD ( 2) C 2 - O 3 1.99488 -0.42305 9. BD ( 3) C 2 - O 3 1.99464 -0.42253 63(v) 10. BD ( 1) C 4 - O 5 1.99790 -1.17339 85(g),160(g),68(v),80(r) 11. BD ( 2) C 4 - O 5 1.99488 -0.42302 12. BD ( 3) C 4 - O 5 1.99464 -0.42250 63(v) 13. BD ( 1) C 6 - O 7 1.99787 -1.17375 93(g),161(g),68(v),104(r) 14. BD ( 2) C 6 - O 7 1.99489 -0.42299 15. BD ( 3) C 6 - O 7 1.99462 -0.42255 63(v) 16. BD ( 1) C 8 - O 9 1.99787 -1.17372 101(g),162(g),68(v),96(r) 17. BD ( 2) C 8 - O 9 1.99489 -0.42296 18. BD ( 3) C 8 - O 9 1.99462 -0.42253 63(v) 19. BD ( 1) P 10 - C 11 1.98109 -0.51704 183(v),187(v),178(g),179(g) 20. BD ( 1) P 10 - C 15 1.98108 -0.51776 181(v),188(v),179(g),177(g) 21. BD ( 1) P 10 - C 19 1.98108 -0.51812 182(v),185(v),178(g),177(g) 22. BD ( 1) C 11 - H 12 1.99323 -0.52560 163(v) 23. BD ( 1) C 11 - H 13 1.98993 -0.52173 178(v) 24. BD ( 1) C 11 - H 14 1.99007 -0.52176 179(v) 25. BD ( 1) C 15 - H 16 1.98982 -0.52203 177(v) 26. BD ( 1) C 15 - H 17 1.99308 -0.52588 163(v) 27. BD ( 1) C 15 - H 18 1.99015 -0.52203 179(v) 28. BD ( 1) C 19 - H 20 1.99302 -0.52603 163(v) 29. BD ( 1) C 19 - H 21 1.98985 -0.52215 177(v) 30. BD ( 1) C 19 - H 22 1.99005 -0.52214 178(v) 31. BD ( 1) P 23 - C 24 1.98108 -0.51769 200(v),197(v),190(g),191(g) 32. BD ( 1) P 23 - C 28 1.98108 -0.51819 199(v),194(v),189(g),191(g) 33. BD ( 1) P 23 - C 32 1.98109 -0.51704 193(v),195(v),190(g),189(g) 34. BD ( 1) C 24 - H 25 1.99308 -0.52584 164(v) 35. BD ( 1) C 24 - H 26 1.98982 -0.52200 191(v) 36. BD ( 1) C 24 - H 27 1.99015 -0.52199 190(v) 37. BD ( 1) C 28 - H 29 1.98985 -0.52218 191(v) 38. BD ( 1) C 28 - H 30 1.99301 -0.52607 164(v) 39. BD ( 1) C 28 - H 31 1.99005 -0.52218 189(v) 40. BD ( 1) C 32 - H 33 1.99323 -0.52559 164(v) 41. BD ( 1) C 32 - H 34 1.99007 -0.52176 190(v) 42. BD ( 1) C 32 - H 35 1.98994 -0.52174 189(v) 43. CR ( 1)Mo 1 1.97823 -2.29897 174(v),171(v),168(v),165(v) 68(g),93(v),101(v),77(v) 85(v),162(g),161(g),159(g) 160(g),96(v),104(v),80(v) 88(v),109(v),134(v),190(v) 179(v),178(v),189(v),177(v) 191(v) 44. CR ( 2)Mo 1 1.99401 -1.42511 169(v),166(v),175(v),172(v) 45. CR ( 3)Mo 1 1.99038 -1.41738 165(v),168(v),171(v),174(v) 176(v),173(v),170(v),167(v) 46. CR ( 4)Mo 1 1.99037 -1.41733 174(v),171(v),168(v),165(v) 170(v),167(v) 47. CR ( 1) C 2 1.99905 -10.15268 159(g),165(g),84(v) 48. CR ( 1) O 3 1.99983 -18.96104 77(v),159(v) 49. CR ( 1) C 4 1.99905 -10.15264 160(g),168(g),92(v) 50. CR ( 1) O 5 1.99983 -18.96101 85(v),160(v) 51. CR ( 1) C 6 1.99905 -10.15256 161(g),171(g),100(v) 52. CR ( 1) O 7 1.99983 -18.96097 93(v),161(v) 53. CR ( 1) C 8 1.99905 -10.15253 162(g),174(g),108(v) 54. CR ( 1) O 9 1.99983 -18.96095 101(v),162(v) 55. CR ( 1) C 11 1.99937 -10.06994 119(v),118(v),117(v),110(v) 56. CR ( 1) C 15 1.99937 -10.07056 126(v),124(v),125(v) 57. CR ( 1) C 19 1.99937 -10.07083 133(v),132(v),131(v),111(v) 58. CR ( 1) C 24 1.99937 -10.07052 144(v),143(v),142(v) 59. CR ( 1) C 28 1.99937 -10.07088 151(v),149(v),150(v),136(v) 60. CR ( 1) C 32 1.99937 -10.06993 157(v),158(v),156(v),135(v) 61. LP ( 1)Mo 1 1.55088 -0.15280 175(v),172(v),169(v),166(v) 173(v),176(v),191(v),177(v) 103(v),95(v),110(v),135(v) 178(v),189(v),70(g),79(v) 87(v) 62. LP ( 2)Mo 1 1.55002 -0.15277 169(v),166(v),175(v),172(v) 179(v),190(v),79(v),87(v) 189(v),178(v),173(v),176(v) 167(v),170(v),136(v),111(v) 95(v),103(v) 63. LP ( 3)Mo 1 1.42567 -0.14760 170(v),167(v),176(v),173(v) 172(v),175(v),86(v),78(v) 102(v),94(v),76(g),166(v) 169(v) 64. LP ( 1) O 3 1.97205 -0.70926 77(v),159(v) 65. LP ( 1) O 5 1.97205 -0.70923 85(v),160(v) 66. LP ( 1) O 7 1.97203 -0.70911 93(v),161(v) 67. LP ( 1) O 9 1.97203 -0.70909 101(v),162(v) 68. RY*( 1)Mo 1 0.00270 10.88352 69. RY*( 2)Mo 1 0.00158 0.62514 70. RY*( 3)Mo 1 0.00143 0.56008 71. RY*( 4)Mo 1 0.00127 0.18172 72. RY*( 5)Mo 1 0.00123 0.17035 73. RY*( 6)Mo 1 0.00108 0.68045 74. RY*( 7)Mo 1 0.00088 0.35652 75. RY*( 8)Mo 1 0.00042 0.77935 76. RY*( 9)Mo 1 0.00029 0.60498 77. RY*( 1) C 2 0.02074 0.55603 78. RY*( 2) C 2 0.00399 0.42780 79. RY*( 3) C 2 0.00360 0.51846 80. RY*( 4) C 2 0.00333 1.45782 81. RY*( 1) O 3 0.00121 0.83654 82. RY*( 2) O 3 0.00071 0.83773 83. RY*( 3) O 3 0.00031 2.07539 84. RY*( 4) O 3 0.00015 0.77244 85. RY*( 1) C 4 0.02074 0.55605 86. RY*( 2) C 4 0.00399 0.42776 87. RY*( 3) C 4 0.00360 0.51924 88. RY*( 4) C 4 0.00332 1.45749 89. RY*( 1) O 5 0.00121 0.83664 90. RY*( 2) O 5 0.00071 0.83776 91. RY*( 3) O 5 0.00031 2.07525 92. RY*( 4) O 5 0.00015 0.77251 93. RY*( 1) C 6 0.02073 0.55912 94. RY*( 2) C 6 0.00409 0.43996 95. RY*( 3) C 6 0.00354 0.47799 96. RY*( 4) C 6 0.00332 1.48191 97. RY*( 1) O 7 0.00120 0.83205 98. RY*( 2) O 7 0.00071 0.83789 99. RY*( 3) O 7 0.00031 2.08478 100. RY*( 4) O 7 0.00015 0.77072 101. RY*( 1) C 8 0.02073 0.55918 102. RY*( 2) C 8 0.00409 0.43975 103. RY*( 3) C 8 0.00354 0.47885 104. RY*( 4) C 8 0.00332 1.48144 105. RY*( 1) O 9 0.00120 0.83209 106. RY*( 2) O 9 0.00071 0.83791 107. RY*( 3) O 9 0.00031 2.08483 108. RY*( 4) O 9 0.00015 0.77076 109. RY*( 1) P 10 0.00256 2.16459 110. RY*( 2) P 10 0.00204 0.68540 111. RY*( 3) P 10 0.00199 0.69284 112. RY*( 4) P 10 0.00037 14.72894 113. RY*( 1) C 11 0.00288 0.60159 114. RY*( 2) C 11 0.00175 0.34016 115. RY*( 3) C 11 0.00107 0.42863 116. RY*( 4) C 11 0.00007 0.71499 117. RY*( 1) H 12 0.00137 0.84850 118. RY*( 1) H 13 0.00073 0.89251 119. RY*( 1) H 14 0.00069 0.88797 120. RY*( 1) C 15 0.00297 0.57377 121. RY*( 2) C 15 0.00177 0.33758 122. RY*( 3) C 15 0.00105 0.48681 123. RY*( 4) C 15 0.00007 0.70806 124. RY*( 1) H 16 0.00071 0.88057 125. RY*( 1) H 17 0.00137 0.85790 126. RY*( 1) H 18 0.00065 0.87162 127. RY*( 1) C 19 0.00303 0.55801 128. RY*( 2) C 19 0.00178 0.33601 129. RY*( 3) C 19 0.00104 0.52767 130. RY*( 4) C 19 0.00007 0.70034 131. RY*( 1) H 20 0.00137 0.86384 132. RY*( 1) H 21 0.00069 0.87178 133. RY*( 1) H 22 0.00065 0.86695 134. RY*( 1) P 23 0.00256 2.16396 135. RY*( 2) P 23 0.00204 0.68509 136. RY*( 3) P 23 0.00199 0.69343 137. RY*( 4) P 23 0.00037 14.72932 138. RY*( 1) C 24 0.00297 0.57408 139. RY*( 2) C 24 0.00177 0.33763 140. RY*( 3) C 24 0.00106 0.48705 141. RY*( 4) C 24 0.00007 0.70792 142. RY*( 1) H 25 0.00137 0.85796 143. RY*( 1) H 26 0.00071 0.88070 144. RY*( 1) H 27 0.00065 0.87186 145. RY*( 1) C 28 0.00303 0.55772 146. RY*( 2) C 28 0.00178 0.33596 147. RY*( 3) C 28 0.00104 0.52730 148. RY*( 4) C 28 0.00007 0.70051 149. RY*( 1) H 29 0.00069 0.87170 150. RY*( 1) H 30 0.00136 0.86374 151. RY*( 1) H 31 0.00065 0.86680 152. RY*( 1) C 32 0.00288 0.60147 153. RY*( 2) C 32 0.00175 0.34015 154. RY*( 3) C 32 0.00107 0.42886 155. RY*( 4) C 32 0.00007 0.71498 156. RY*( 1) H 33 0.00137 0.84854 157. RY*( 1) H 34 0.00069 0.88799 158. RY*( 1) H 35 0.00073 0.89243 159. BD*( 1)Mo 1 - C 2 0.07431 0.38712 160. BD*( 1)Mo 1 - C 4 0.07432 0.38722 161. BD*( 1)Mo 1 - C 6 0.07436 0.38700 162. BD*( 1)Mo 1 - C 8 0.07436 0.38709 163. BD*( 1)Mo 1 - P 10 0.08431 0.43727 164. BD*( 1)Mo 1 - P 23 0.08431 0.43731 165. BD*( 1) C 2 - O 3 0.01062 0.57327 166. BD*( 2) C 2 - O 3 0.22867 0.00268 169(r),81(g),175(r),173(r) 79(g),164(v),163(v) 167. BD*( 3) C 2 - O 3 0.15835 0.00377 170(r),176(r),173(r),63(v) 172(r),82(g),175(r),78(g) 168. BD*( 1) C 4 - O 5 0.01062 0.57331 169. BD*( 2) C 4 - O 5 0.22887 0.00271 166(r),172(r),89(g),176(r) 87(g),163(v),164(v) 170. BD*( 3) C 4 - O 5 0.15828 0.00381 167(r),176(r),173(r),63(v) 175(r),90(g),172(r),86(g) 171. BD*( 1) C 6 - O 7 0.01062 0.57347 172. BD*( 2) C 6 - O 7 0.22368 0.00297 175(r),167(r),169(r),97(g) 170(r),95(g),94(g),173(g) 163(v),164(v) 173. BD*( 3) C 6 - O 7 0.16327 0.00335 176(r),167(r),170(r),63(v) 98(g),166(r),94(g),172(g) 174. BD*( 1) C 8 - O 9 0.01062 0.57349 175. BD*( 2) C 8 - O 9 0.22396 0.00298 172(r),170(r),166(r),105(g) 167(r),103(g),102(g),164(v) 176(g),163(v) 176. BD*( 3) C 8 - O 9 0.16313 0.00338 173(r),167(r),170(r),63(v) 106(g),169(r),102(g) 177. BD*( 1) P 10 - C 11 0.03581 0.20536 178. BD*( 1) P 10 - C 15 0.03623 0.20570 179. BD*( 1) P 10 - C 19 0.03649 0.20604 180. BD*( 1) C 11 - H 12 0.00797 0.46162 181. BD*( 1) C 11 - H 13 0.00452 0.46854 182. BD*( 1) C 11 - H 14 0.00445 0.46854 183. BD*( 1) C 15 - H 16 0.00447 0.46750 184. BD*( 1) C 15 - H 17 0.00803 0.46175 185. BD*( 1) C 15 - H 18 0.00435 0.46778 186. BD*( 1) C 19 - H 20 0.00807 0.46200 187. BD*( 1) C 19 - H 21 0.00440 0.46713 188. BD*( 1) C 19 - H 22 0.00435 0.46746 189. BD*( 1) P 23 - C 24 0.03621 0.20572 190. BD*( 1) P 23 - C 28 0.03652 0.20601 191. BD*( 1) P 23 - C 32 0.03581 0.20536 192. BD*( 1) C 24 - H 25 0.00804 0.46182 193. BD*( 1) C 24 - H 26 0.00447 0.46753 194. BD*( 1) C 24 - H 27 0.00435 0.46783 195. BD*( 1) C 28 - H 29 0.00440 0.46709 196. BD*( 1) C 28 - H 30 0.00807 0.46194 197. BD*( 1) C 28 - H 31 0.00435 0.46740 198. BD*( 1) C 32 - H 33 0.00797 0.46163 199. BD*( 1) C 32 - H 34 0.00444 0.46856 200. BD*( 1) C 32 - H 35 0.00452 0.46852 ------------------------------- Total Lewis 179.41246 ( 98.5783%) Valence non-Lewis 2.37498 ( 1.3049%) Rydberg non-Lewis 0.21256 ( 0.1168%) ------------------------------- 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= 44645. 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 --- -12.9303 -12.3012 -8.1183 -0.0006 0.0000 0.0009 Low frequencies --- 3.9088 12.5699 45.0658 ****** 2 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 35.8446245 81.4501582 80.5359277 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 -- -12.8657 -7.8369 45.0658 Red. masses -- 2.8593 3.5643 9.7967 Frc consts -- 0.0003 0.0001 0.0117 IR Inten -- 0.0392 0.0000 0.5791 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 -0.03 -0.02 2 6 0.00 -0.01 0.01 0.01 0.04 -0.05 0.15 -0.03 -0.03 3 8 0.00 -0.01 0.01 0.01 0.07 -0.08 0.33 -0.02 -0.04 4 6 0.00 -0.01 0.01 -0.01 -0.04 0.05 0.15 -0.03 -0.03 5 8 0.00 -0.02 0.02 -0.01 -0.07 0.08 0.33 -0.02 -0.04 6 6 0.00 -0.01 0.00 0.01 -0.05 -0.04 -0.14 -0.05 -0.04 7 8 0.00 -0.01 0.00 0.03 -0.08 -0.07 -0.31 -0.09 -0.06 8 6 0.00 -0.01 0.00 -0.01 0.05 0.04 -0.14 -0.05 -0.04 9 8 0.00 -0.01 0.00 -0.03 0.08 0.07 -0.32 -0.09 -0.06 10 15 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.03 11 6 0.01 -0.16 -0.01 0.00 -0.15 0.00 -0.05 0.08 0.05 12 1 0.01 -0.14 -0.02 0.00 -0.13 -0.01 -0.05 0.13 0.09 13 1 0.02 -0.21 -0.10 0.01 -0.20 -0.09 -0.03 0.07 0.05 14 1 0.01 -0.22 0.08 0.00 -0.20 0.07 -0.11 0.07 0.04 15 6 -0.02 0.10 0.14 -0.01 0.08 0.13 -0.06 0.07 0.04 16 1 -0.03 0.20 0.15 -0.01 0.17 0.14 -0.02 0.03 0.03 17 1 -0.02 0.10 0.12 -0.01 0.08 0.12 -0.05 0.14 0.09 18 1 -0.02 0.04 0.23 -0.01 0.03 0.21 -0.13 0.05 0.02 19 6 0.01 0.11 -0.16 0.01 0.08 -0.13 0.10 0.06 0.06 20 1 0.01 0.10 -0.14 0.01 0.08 -0.11 0.09 0.13 0.09 21 1 0.02 0.22 -0.16 0.02 0.19 -0.14 0.12 0.03 0.06 22 1 0.01 0.05 -0.26 0.00 0.04 -0.23 0.14 0.05 0.07 23 15 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.03 24 6 -0.02 0.09 0.13 0.01 -0.09 -0.14 -0.06 0.07 0.04 25 1 -0.02 0.09 0.11 0.01 -0.09 -0.13 -0.05 0.14 0.09 26 1 -0.03 0.18 0.14 0.02 -0.19 -0.15 -0.02 0.03 0.03 27 1 -0.02 0.04 0.21 0.02 -0.03 -0.23 -0.13 0.05 0.02 28 6 0.01 0.10 -0.14 -0.01 -0.10 0.15 0.10 0.06 0.06 29 1 0.01 0.21 -0.15 -0.02 -0.21 0.15 0.12 0.03 0.06 30 1 0.01 0.09 -0.13 -0.01 -0.09 0.12 0.09 0.13 0.09 31 1 0.01 0.05 -0.24 0.00 -0.04 0.26 0.14 0.05 0.07 32 6 0.01 -0.14 -0.01 0.00 0.16 0.01 -0.06 0.08 0.06 33 1 0.01 -0.13 -0.02 0.00 0.15 0.01 -0.05 0.13 0.09 34 1 0.01 -0.20 0.07 0.00 0.22 -0.08 -0.11 0.07 0.04 35 1 0.02 -0.20 -0.10 -0.01 0.22 0.10 -0.03 0.07 0.05 4 5 6 A A A Frequencies -- 48.4680 49.4113 73.1480 Red. masses -- 5.3152 6.0190 8.6343 Frc consts -- 0.0074 0.0087 0.0272 IR Inten -- 3.5875 3.2875 0.0000 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 -0.01 0.04 0.00 0.04 0.01 0.00 0.00 0.00 2 6 0.02 -0.06 0.09 0.05 0.07 -0.02 -0.18 0.00 0.01 3 8 0.04 -0.11 0.16 0.11 0.10 -0.06 -0.41 -0.01 0.03 4 6 0.02 -0.06 0.09 0.05 0.07 -0.02 0.18 0.00 -0.01 5 8 0.04 -0.11 0.16 0.11 0.10 -0.06 0.41 0.01 -0.03 6 6 -0.03 0.01 0.07 -0.05 0.09 0.06 0.05 -0.01 -0.01 7 8 -0.06 0.04 0.10 -0.12 0.16 0.11 0.11 -0.02 -0.02 8 6 -0.03 0.01 0.07 -0.05 0.09 0.06 -0.05 0.01 0.01 9 8 -0.06 0.04 0.10 -0.12 0.16 0.11 -0.11 0.02 0.02 10 15 0.00 0.02 -0.07 0.00 -0.07 -0.01 0.00 -0.03 -0.05 11 6 0.12 0.06 -0.13 0.02 -0.16 -0.03 0.09 -0.07 -0.09 12 1 0.12 0.08 -0.21 0.02 -0.22 -0.04 0.08 -0.10 -0.15 13 1 0.18 0.07 -0.09 -0.02 -0.15 -0.05 0.09 -0.07 -0.08 14 1 0.15 0.07 -0.12 0.08 -0.16 0.00 0.14 -0.07 -0.07 15 6 -0.08 0.02 -0.15 0.09 -0.12 -0.01 0.02 -0.06 -0.09 16 1 -0.14 -0.01 -0.14 0.07 -0.08 0.00 -0.04 -0.05 -0.07 17 1 -0.08 0.05 -0.21 0.08 -0.20 -0.04 0.02 -0.11 -0.15 18 1 -0.08 0.03 -0.16 0.17 -0.10 0.02 0.09 -0.05 -0.07 19 6 -0.03 0.02 -0.11 -0.10 -0.11 -0.05 -0.08 -0.05 -0.09 20 1 -0.02 0.05 -0.19 -0.10 -0.19 -0.04 -0.08 -0.09 -0.14 21 1 -0.10 0.00 -0.09 -0.10 -0.07 -0.05 -0.13 -0.04 -0.08 22 1 0.03 0.02 -0.07 -0.17 -0.10 -0.07 -0.09 -0.05 -0.09 23 15 0.00 0.02 -0.07 0.00 -0.07 -0.01 0.00 0.03 0.05 24 6 -0.08 0.02 -0.15 0.09 -0.12 -0.01 -0.02 0.06 0.09 25 1 -0.08 0.05 -0.21 0.08 -0.20 -0.04 -0.02 0.11 0.15 26 1 -0.14 -0.01 -0.14 0.07 -0.08 0.00 0.04 0.05 0.07 27 1 -0.08 0.03 -0.16 0.17 -0.10 0.02 -0.09 0.05 0.07 28 6 -0.03 0.02 -0.11 -0.10 -0.11 -0.04 0.08 0.05 0.09 29 1 -0.10 0.00 -0.09 -0.10 -0.07 -0.05 0.13 0.04 0.08 30 1 -0.02 0.05 -0.19 -0.10 -0.19 -0.04 0.08 0.09 0.14 31 1 0.03 0.02 -0.07 -0.17 -0.10 -0.07 0.09 0.05 0.09 32 6 0.12 0.06 -0.13 0.02 -0.16 -0.03 -0.09 0.07 0.09 33 1 0.12 0.08 -0.21 0.02 -0.22 -0.04 -0.08 0.10 0.15 34 1 0.15 0.07 -0.12 0.08 -0.16 0.00 -0.15 0.07 0.07 35 1 0.18 0.07 -0.09 -0.02 -0.15 -0.05 -0.09 0.07 0.08 7 8 9 A A A Frequencies -- 74.0045 78.1676 80.1370 Red. masses -- 8.5843 12.2313 7.7470 Frc consts -- 0.0277 0.0440 0.0293 IR Inten -- 0.0001 1.2746 0.2641 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 -0.10 0.00 0.02 0.01 -0.05 0.10 2 6 0.05 -0.01 0.01 0.08 0.01 0.00 -0.01 0.07 -0.04 3 8 0.11 -0.02 0.02 0.37 0.02 -0.03 -0.05 0.24 -0.23 4 6 -0.05 0.01 -0.01 0.08 0.01 0.00 -0.01 0.07 -0.04 5 8 -0.11 0.02 -0.02 0.36 0.02 -0.03 -0.05 0.24 -0.23 6 6 0.17 0.00 0.00 0.09 -0.01 0.02 0.00 -0.09 0.08 7 8 0.41 0.01 0.00 0.37 -0.01 0.01 -0.02 -0.14 0.04 8 6 -0.17 0.00 0.00 0.08 -0.01 0.02 0.00 -0.09 0.08 9 8 -0.41 -0.01 0.00 0.37 -0.01 0.01 -0.02 -0.14 0.04 10 15 0.00 0.05 -0.03 -0.11 0.00 -0.01 0.01 -0.01 0.02 11 6 0.06 0.12 -0.06 -0.09 0.00 -0.02 0.15 0.03 -0.05 12 1 0.05 0.17 -0.10 -0.09 0.00 -0.03 0.14 0.07 -0.15 13 1 0.11 0.12 -0.03 -0.08 0.00 -0.01 0.23 0.03 -0.02 14 1 0.04 0.12 -0.07 -0.08 0.01 -0.02 0.17 0.03 -0.03 15 6 -0.09 0.08 -0.08 -0.14 0.01 -0.02 -0.12 0.02 -0.06 16 1 -0.12 0.04 -0.08 -0.16 0.01 -0.01 -0.19 -0.01 -0.04 17 1 -0.09 0.13 -0.10 -0.14 0.02 -0.04 -0.11 0.09 -0.12 18 1 -0.13 0.07 -0.10 -0.14 0.00 -0.01 -0.14 0.02 -0.06 19 6 0.04 0.08 -0.04 -0.13 0.00 -0.02 0.00 0.03 -0.05 20 1 0.04 0.14 -0.09 -0.13 0.01 -0.06 0.00 0.08 -0.16 21 1 0.00 0.05 -0.03 -0.16 -0.01 -0.01 -0.11 0.00 -0.02 22 1 0.11 0.07 -0.02 -0.11 0.00 -0.01 0.09 0.01 -0.01 23 15 0.00 -0.05 0.03 -0.11 0.00 0.00 0.01 -0.01 0.02 24 6 0.09 -0.08 0.08 -0.14 0.00 -0.02 -0.12 0.02 -0.06 25 1 0.09 -0.13 0.10 -0.14 0.01 -0.04 -0.11 0.09 -0.12 26 1 0.12 -0.04 0.08 -0.16 0.01 -0.01 -0.19 -0.01 -0.04 27 1 0.13 -0.07 0.10 -0.14 0.00 -0.01 -0.14 0.02 -0.06 28 6 -0.04 -0.08 0.04 -0.13 0.00 -0.02 0.00 0.03 -0.05 29 1 0.01 -0.05 0.03 -0.16 -0.01 -0.01 -0.11 0.00 -0.02 30 1 -0.04 -0.14 0.09 -0.13 0.01 -0.06 0.00 0.08 -0.16 31 1 -0.11 -0.07 0.02 -0.11 0.00 -0.01 0.09 0.01 -0.01 32 6 -0.06 -0.12 0.06 -0.09 0.00 -0.02 0.15 0.03 -0.05 33 1 -0.05 -0.17 0.10 -0.09 0.00 -0.03 0.14 0.07 -0.15 34 1 -0.04 -0.12 0.07 -0.08 0.00 -0.02 0.17 0.03 -0.03 35 1 -0.11 -0.12 0.03 -0.08 0.00 -0.01 0.24 0.03 -0.02 10 11 12 A A A Frequencies -- 80.8148 86.6159 141.3485 Red. masses -- 7.7357 15.4119 1.4590 Frc consts -- 0.0298 0.0681 0.0172 IR Inten -- 0.2032 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.10 0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.08 0.09 -0.01 0.12 -0.13 0.00 0.00 0.00 3 8 0.03 0.04 0.14 -0.04 0.30 -0.35 0.01 0.00 0.00 4 6 0.01 0.08 0.09 0.01 -0.12 0.13 0.00 0.00 0.00 5 8 0.03 0.04 0.14 0.04 -0.30 0.35 -0.01 0.00 0.00 6 6 -0.01 -0.04 -0.07 0.01 0.14 0.12 -0.01 0.00 0.00 7 8 -0.03 -0.23 -0.24 0.04 0.35 0.31 0.02 0.00 0.00 8 6 -0.01 -0.04 -0.07 -0.01 -0.14 -0.12 0.01 0.00 0.00 9 8 -0.03 -0.23 -0.24 -0.04 -0.35 -0.30 -0.02 0.00 0.00 10 15 0.00 0.02 0.01 0.00 0.00 -0.01 0.01 0.04 -0.01 11 6 0.07 -0.06 -0.03 0.00 0.00 -0.01 -0.02 0.03 0.00 12 1 0.06 -0.13 -0.08 0.00 0.01 -0.01 -0.01 0.11 0.02 13 1 0.03 -0.05 -0.03 0.01 -0.01 -0.02 0.03 -0.01 -0.04 14 1 0.15 -0.05 0.00 -0.02 -0.01 -0.01 -0.08 -0.01 0.03 15 6 0.09 -0.06 -0.03 0.00 -0.01 -0.01 0.10 0.00 0.00 16 1 0.02 -0.02 -0.01 0.01 -0.01 -0.02 -0.04 0.14 0.05 17 1 0.08 -0.17 -0.11 0.00 -0.01 -0.01 0.09 -0.18 -0.17 18 1 0.21 -0.03 0.00 0.00 0.00 -0.02 0.32 0.00 0.13 19 6 -0.16 -0.05 -0.03 0.00 0.00 -0.01 -0.05 0.01 0.00 20 1 -0.15 -0.16 -0.06 0.00 -0.01 0.00 -0.05 -0.17 0.21 21 1 -0.19 -0.02 -0.02 0.01 0.00 -0.01 0.14 0.18 -0.06 22 1 -0.23 -0.03 -0.02 0.00 -0.01 -0.01 -0.29 0.00 -0.17 23 15 0.00 0.02 0.01 0.00 0.00 0.01 -0.01 -0.04 0.01 24 6 0.09 -0.06 -0.03 0.00 0.01 0.01 -0.10 0.00 0.01 25 1 0.08 -0.17 -0.11 0.00 0.01 0.01 -0.09 0.18 0.17 26 1 0.02 -0.02 -0.01 -0.01 0.01 0.02 0.04 -0.14 -0.05 27 1 0.22 -0.03 0.00 0.00 0.00 0.02 -0.32 0.00 -0.13 28 6 -0.16 -0.05 -0.02 0.00 0.00 0.01 0.05 -0.01 0.00 29 1 -0.19 -0.02 -0.02 -0.01 0.00 0.01 -0.14 -0.18 0.06 30 1 -0.15 -0.16 -0.06 0.00 0.01 0.00 0.05 0.17 -0.21 31 1 -0.23 -0.03 -0.02 0.00 0.01 0.01 0.29 0.00 0.18 32 6 0.07 -0.06 -0.03 0.00 0.00 0.01 0.02 -0.03 0.00 33 1 0.06 -0.13 -0.08 0.00 -0.01 0.00 0.01 -0.11 -0.02 34 1 0.15 -0.04 0.00 0.02 0.01 0.01 0.08 0.01 -0.03 35 1 0.03 -0.04 -0.03 0.00 0.01 0.02 -0.03 0.01 0.04 13 14 15 A A A Frequencies -- 147.3065 147.9722 154.3116 Red. masses -- 1.0432 2.6835 3.7170 Frc consts -- 0.0133 0.0346 0.0521 IR Inten -- 0.0086 0.0000 0.0000 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 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 -0.01 0.03 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 -0.01 -0.03 0.00 0.01 0.00 0.00 0.00 6 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 8 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.01 0.02 0.00 0.00 0.01 0.00 0.00 10 15 0.00 0.00 0.00 0.01 0.03 0.08 0.11 -0.03 0.01 11 6 0.00 0.03 0.00 0.18 0.01 0.00 0.18 -0.01 -0.02 12 1 0.00 0.19 0.01 0.16 -0.07 -0.14 0.17 0.10 -0.08 13 1 0.12 -0.05 -0.05 0.18 0.05 0.06 0.29 -0.05 -0.03 14 1 -0.13 -0.05 0.05 0.31 0.05 0.02 0.13 -0.05 0.03 15 6 0.01 -0.01 -0.01 -0.01 0.02 0.04 0.10 -0.02 0.00 16 1 -0.17 0.13 0.05 -0.13 0.08 0.08 0.04 0.02 0.02 17 1 0.01 -0.12 -0.21 -0.01 -0.03 -0.09 0.10 -0.07 -0.06 18 1 0.19 -0.02 0.13 0.09 0.01 0.11 0.17 -0.03 0.05 19 6 0.00 0.00 0.00 -0.13 -0.01 0.02 0.21 0.01 0.02 20 1 0.00 -0.15 0.25 -0.12 -0.01 -0.18 0.20 0.07 0.10 21 1 0.22 0.18 -0.07 -0.33 -0.08 0.08 0.29 0.02 0.00 22 1 -0.23 -0.02 -0.19 -0.05 0.02 0.14 0.23 -0.02 -0.02 23 15 0.00 0.00 0.00 -0.01 -0.03 -0.08 -0.11 0.03 -0.01 24 6 0.01 -0.01 -0.01 0.01 -0.02 -0.04 -0.10 0.02 0.00 25 1 0.01 -0.12 -0.21 0.01 0.04 0.10 -0.10 0.06 0.06 26 1 -0.17 0.13 0.05 0.14 -0.08 -0.08 -0.04 -0.02 -0.02 27 1 0.19 -0.02 0.13 -0.10 -0.01 -0.12 -0.16 0.03 -0.05 28 6 0.00 0.00 0.00 0.13 0.01 -0.02 -0.21 -0.01 -0.02 29 1 0.22 0.18 -0.07 0.33 0.07 -0.08 -0.29 -0.02 0.00 30 1 0.00 -0.15 0.25 0.12 0.01 0.18 -0.20 -0.07 -0.10 31 1 -0.22 -0.02 -0.19 0.06 -0.02 -0.14 -0.24 0.02 0.02 32 6 0.00 0.03 0.00 -0.18 -0.01 0.00 -0.18 0.01 0.02 33 1 0.00 0.19 0.01 -0.16 0.07 0.14 -0.17 -0.09 0.08 34 1 -0.13 -0.05 0.05 -0.31 -0.05 -0.02 -0.13 0.05 -0.03 35 1 0.12 -0.05 -0.05 -0.18 -0.04 -0.06 -0.29 0.05 0.03 16 17 18 A A A Frequencies -- 154.6500 173.9632 179.2413 Red. masses -- 1.6754 1.4703 2.0382 Frc consts -- 0.0236 0.0262 0.0386 IR Inten -- 0.0000 2.0307 2.8491 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 0.01 0.03 0.00 0.04 -0.01 2 6 0.00 0.00 0.00 0.00 0.02 0.02 0.00 0.03 0.01 3 8 0.01 0.00 0.00 0.00 0.03 0.01 -0.01 0.01 0.03 4 6 0.00 0.00 0.00 0.00 0.02 0.02 0.00 0.03 0.01 5 8 -0.01 0.00 0.00 0.00 0.03 0.01 -0.01 0.01 0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.03 -0.02 7 8 0.02 0.00 0.00 0.00 -0.02 0.00 0.01 0.02 -0.04 8 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.03 -0.02 9 8 -0.02 0.00 0.00 0.00 -0.02 0.00 0.01 0.02 -0.04 10 15 0.02 0.05 -0.03 0.00 -0.01 -0.03 0.00 -0.05 0.01 11 6 -0.02 0.00 -0.01 -0.07 -0.02 0.00 0.02 -0.06 0.00 12 1 -0.02 -0.23 0.02 -0.06 -0.01 0.06 0.02 0.23 -0.02 13 1 -0.22 0.11 0.06 -0.09 -0.02 -0.02 0.26 -0.23 -0.14 14 1 0.15 0.11 -0.08 -0.11 -0.02 -0.01 -0.20 -0.23 0.14 15 6 0.14 0.01 0.01 0.00 -0.02 -0.05 -0.11 -0.01 -0.02 16 1 0.33 -0.08 -0.05 0.22 -0.22 -0.12 -0.18 -0.03 0.00 17 1 0.13 0.01 0.22 0.00 0.11 0.20 -0.10 0.06 -0.09 18 1 0.04 0.04 -0.11 -0.22 0.02 -0.25 -0.14 -0.03 0.00 19 6 -0.01 0.02 -0.02 0.05 0.02 -0.03 0.08 -0.03 0.04 20 1 -0.01 0.09 -0.19 0.05 -0.06 0.17 0.07 0.08 0.01 21 1 -0.17 -0.10 0.03 0.24 0.16 -0.09 0.05 -0.12 0.06 22 1 0.11 0.05 0.12 -0.09 -0.02 -0.20 0.18 -0.03 0.11 23 15 -0.02 -0.05 0.03 0.00 -0.01 -0.03 0.00 -0.05 0.01 24 6 -0.14 -0.01 -0.01 0.00 -0.02 -0.05 -0.11 -0.01 -0.02 25 1 -0.13 -0.01 -0.22 0.00 0.11 0.21 -0.10 0.07 -0.08 26 1 -0.33 0.08 0.05 0.23 -0.22 -0.13 -0.18 -0.03 0.00 27 1 -0.04 -0.04 0.11 -0.22 0.02 -0.26 -0.15 -0.03 -0.01 28 6 0.01 -0.02 0.02 0.05 0.02 -0.03 0.08 -0.03 0.04 29 1 0.17 0.10 -0.03 0.24 0.16 -0.09 0.05 -0.12 0.05 30 1 0.01 -0.09 0.19 0.05 -0.06 0.18 0.07 0.07 0.01 31 1 -0.11 -0.05 -0.12 -0.09 -0.02 -0.20 0.18 -0.03 0.11 32 6 0.02 0.00 0.01 -0.07 -0.02 0.00 0.02 -0.06 0.00 33 1 0.02 0.23 -0.02 -0.06 -0.01 0.06 0.02 0.23 -0.02 34 1 -0.15 -0.11 0.08 -0.10 -0.02 -0.01 -0.20 -0.24 0.14 35 1 0.22 -0.11 -0.06 -0.09 -0.02 -0.02 0.27 -0.23 -0.14 19 20 21 A A A Frequencies -- 182.9154 189.7997 195.5518 Red. masses -- 1.1061 1.8883 1.1104 Frc consts -- 0.0218 0.0401 0.0250 IR Inten -- 0.0004 1.4516 0.0001 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 0.01 0.03 0.01 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.03 0.00 -0.01 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.01 0.02 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.03 0.00 0.01 0.00 0.00 6 6 0.00 0.00 0.00 -0.01 -0.01 0.03 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.01 -0.01 0.03 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 0.00 0.00 10 15 0.00 0.00 0.02 0.00 0.01 -0.06 0.00 -0.02 0.00 11 6 0.04 0.01 0.01 -0.11 0.00 -0.01 -0.01 0.02 0.00 12 1 0.04 -0.08 -0.03 -0.10 0.09 0.09 -0.01 -0.31 0.00 13 1 -0.01 0.05 0.05 -0.08 -0.06 -0.08 -0.26 0.22 0.17 14 1 0.13 0.05 -0.02 -0.23 -0.06 0.01 0.24 0.22 -0.17 15 6 -0.01 -0.01 -0.01 0.08 -0.01 -0.03 -0.03 0.00 0.02 16 1 0.18 -0.20 -0.08 -0.04 0.13 0.02 -0.16 0.12 0.07 17 1 -0.01 0.13 0.21 0.07 -0.17 -0.17 -0.03 -0.06 -0.13 18 1 -0.22 0.03 -0.20 0.26 -0.02 0.10 0.08 -0.03 0.15 19 6 -0.02 0.01 -0.01 0.06 0.02 -0.02 0.03 0.00 -0.01 20 1 -0.02 -0.14 0.20 0.06 0.19 -0.20 0.03 -0.01 0.06 21 1 0.18 0.21 -0.07 -0.10 -0.16 0.03 0.09 0.05 -0.03 22 1 -0.23 -0.02 -0.21 0.28 0.03 0.15 0.00 -0.02 -0.07 23 15 0.00 0.00 -0.02 0.00 0.01 -0.06 0.00 0.02 0.01 24 6 0.01 0.01 0.01 0.08 -0.01 -0.03 0.03 0.00 -0.02 25 1 0.01 -0.13 -0.21 0.07 -0.16 -0.16 0.03 0.06 0.14 26 1 -0.18 0.19 0.08 -0.03 0.12 0.02 0.17 -0.12 -0.07 27 1 0.22 -0.03 0.20 0.26 -0.02 0.10 -0.09 0.03 -0.15 28 6 0.02 -0.01 0.01 0.06 0.02 -0.02 -0.03 0.00 0.01 29 1 -0.17 -0.21 0.07 -0.10 -0.16 0.03 -0.09 -0.04 0.03 30 1 0.02 0.14 -0.20 0.06 0.19 -0.20 -0.03 0.01 -0.05 31 1 0.23 0.02 0.21 0.28 0.03 0.15 0.00 0.02 0.07 32 6 -0.04 -0.01 -0.01 -0.11 0.00 -0.01 0.01 -0.02 0.00 33 1 -0.04 0.09 0.03 -0.10 0.09 0.09 0.01 0.31 0.01 34 1 -0.13 -0.06 0.03 -0.23 -0.06 0.01 -0.24 -0.22 0.17 35 1 0.01 -0.06 -0.06 -0.08 -0.06 -0.08 0.26 -0.21 -0.17 22 23 24 A A A Frequencies -- 199.2351 208.5088 244.3123 Red. masses -- 1.3727 4.6456 2.4665 Frc consts -- 0.0321 0.1190 0.0867 IR Inten -- 0.6094 0.1513 0.0002 Atom AN X Y Z X Y Z X Y Z 1 42 0.01 -0.02 0.00 0.14 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.02 -0.01 0.07 0.01 0.01 -0.01 0.00 0.00 3 8 0.00 -0.01 -0.02 -0.03 0.01 0.01 0.00 0.00 0.00 4 6 0.01 -0.02 -0.01 0.07 0.01 0.01 0.01 0.00 0.00 5 8 0.00 -0.01 -0.02 -0.03 0.01 0.01 0.00 0.00 0.00 6 6 0.01 -0.01 0.00 0.07 0.00 0.00 0.02 0.00 0.00 7 8 0.00 0.00 0.01 -0.03 0.00 0.00 -0.02 0.00 0.00 8 6 0.01 -0.01 0.00 0.07 0.00 0.00 -0.02 0.00 0.00 9 8 0.00 0.00 0.01 -0.03 0.00 0.00 0.02 0.00 0.00 10 15 0.00 0.04 0.01 -0.03 -0.01 -0.02 0.00 -0.03 0.07 11 6 0.00 0.00 0.01 -0.16 0.01 0.03 -0.03 0.06 0.08 12 1 0.00 0.32 0.01 -0.15 -0.08 0.15 -0.02 0.14 0.12 13 1 0.24 -0.18 -0.15 -0.28 0.06 0.05 0.02 0.07 0.12 14 1 -0.25 -0.18 0.15 -0.16 0.06 -0.04 -0.11 0.07 0.02 15 6 0.04 0.01 0.00 -0.14 0.04 -0.01 0.02 -0.11 -0.04 16 1 0.19 -0.10 -0.05 -0.28 0.10 0.03 -0.04 -0.18 -0.03 17 1 0.04 0.05 0.16 -0.13 0.08 -0.16 0.02 -0.19 -0.11 18 1 -0.06 0.04 -0.13 -0.11 -0.01 0.09 0.12 -0.04 -0.11 19 6 -0.08 0.00 0.00 -0.11 -0.04 -0.03 0.00 0.09 -0.13 20 1 -0.07 -0.03 -0.09 -0.11 -0.10 -0.09 0.00 0.19 -0.28 21 1 -0.17 -0.03 0.03 -0.18 -0.05 -0.01 -0.15 0.21 -0.09 22 1 -0.07 0.03 0.06 -0.14 -0.02 0.01 0.16 0.00 -0.21 23 15 0.00 0.04 0.01 -0.03 -0.01 -0.02 0.00 0.03 -0.07 24 6 0.04 0.01 0.00 -0.14 0.04 -0.01 -0.02 0.11 0.04 25 1 0.04 0.05 0.16 -0.13 0.08 -0.17 -0.02 0.18 0.11 26 1 0.19 -0.10 -0.05 -0.29 0.11 0.04 0.04 0.18 0.03 27 1 -0.06 0.05 -0.13 -0.11 -0.01 0.10 -0.12 0.04 0.11 28 6 -0.08 0.00 0.00 -0.11 -0.04 -0.03 0.00 -0.09 0.13 29 1 -0.17 -0.03 0.02 -0.18 -0.04 -0.01 0.15 -0.20 0.09 30 1 -0.07 -0.03 -0.09 -0.10 -0.10 -0.09 0.00 -0.19 0.28 31 1 -0.07 0.03 0.06 -0.14 -0.02 0.01 -0.16 0.00 0.21 32 6 0.00 0.00 0.01 -0.16 0.01 0.03 0.03 -0.06 -0.08 33 1 0.00 0.32 0.01 -0.15 -0.08 0.15 0.02 -0.14 -0.12 34 1 -0.24 -0.18 0.15 -0.16 0.06 -0.05 0.11 -0.07 -0.02 35 1 0.24 -0.17 -0.15 -0.28 0.06 0.05 -0.02 -0.07 -0.12 25 26 27 A A A Frequencies -- 246.2790 250.4147 251.8212 Red. masses -- 2.3989 2.6615 2.6093 Frc consts -- 0.0857 0.0983 0.0975 IR Inten -- 0.0001 2.7191 2.8765 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 2 6 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 0.02 0.01 3 8 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 0.02 0.02 4 6 0.02 0.00 0.00 0.00 -0.01 0.01 0.00 0.02 0.01 5 8 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 0.02 0.02 6 6 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.01 0.01 7 8 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 -0.01 -0.01 8 6 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.01 0.01 9 8 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 -0.01 -0.01 10 15 -0.01 0.06 0.03 0.00 0.05 -0.08 0.00 -0.08 -0.05 11 6 -0.01 -0.14 0.03 0.00 -0.07 -0.09 0.01 0.13 -0.05 12 1 -0.01 -0.33 0.04 0.00 -0.16 -0.11 0.01 0.30 -0.05 13 1 -0.17 -0.15 -0.07 -0.06 -0.08 -0.15 0.15 0.14 0.07 14 1 0.13 -0.15 0.13 0.09 -0.09 -0.02 -0.13 0.15 -0.15 15 6 -0.02 -0.02 -0.14 0.00 0.11 0.03 0.01 0.02 0.14 16 1 -0.16 -0.12 -0.10 0.05 0.19 0.01 0.15 0.13 0.11 17 1 -0.02 -0.07 -0.28 0.00 0.16 0.08 0.01 0.08 0.28 18 1 0.09 0.05 -0.20 -0.08 0.06 0.09 -0.11 -0.07 0.22 19 6 0.03 0.07 0.06 0.00 -0.08 0.13 0.00 -0.09 -0.05 20 1 0.02 0.10 0.11 0.00 -0.17 0.28 0.00 -0.10 -0.08 21 1 0.08 0.06 0.05 0.16 -0.21 0.09 -0.03 -0.08 -0.05 22 1 0.04 0.07 0.06 -0.15 0.02 0.22 -0.01 -0.08 -0.04 23 15 0.01 -0.06 -0.03 0.00 0.05 -0.08 0.00 -0.08 -0.05 24 6 0.02 0.02 0.13 0.00 0.11 0.03 0.01 0.02 0.14 25 1 0.02 0.06 0.28 0.00 0.17 0.09 0.01 0.08 0.28 26 1 0.16 0.11 0.10 0.06 0.19 0.02 0.15 0.14 0.11 27 1 -0.09 -0.05 0.19 -0.08 0.06 0.09 -0.11 -0.07 0.22 28 6 -0.03 -0.07 -0.06 0.00 -0.08 0.13 0.00 -0.09 -0.06 29 1 -0.08 -0.05 -0.05 0.16 -0.21 0.09 -0.03 -0.08 -0.05 30 1 -0.02 -0.10 -0.11 0.00 -0.18 0.29 0.00 -0.10 -0.08 31 1 -0.04 -0.07 -0.06 -0.15 0.02 0.23 -0.01 -0.08 -0.05 32 6 0.01 0.14 -0.03 0.00 -0.07 -0.09 0.01 0.13 -0.05 33 1 0.01 0.32 -0.04 0.00 -0.16 -0.11 0.01 0.30 -0.05 34 1 -0.13 0.15 -0.13 0.09 -0.09 -0.02 -0.13 0.15 -0.15 35 1 0.17 0.15 0.07 -0.06 -0.08 -0.15 0.15 0.15 0.07 28 29 30 A A A Frequencies -- 317.2965 320.6866 349.8197 Red. masses -- 3.2484 3.7169 12.6842 Frc consts -- 0.1927 0.2252 0.9145 IR Inten -- 0.0004 32.2438 0.0000 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 -0.03 0.00 0.00 0.00 -0.29 0.34 3 8 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.14 -0.16 4 6 0.00 0.00 0.01 -0.03 0.00 0.00 0.00 0.29 -0.34 5 8 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.14 0.16 6 6 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 0.34 0.30 7 8 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.16 -0.14 8 6 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 -0.34 -0.30 9 8 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.16 0.14 10 15 0.15 0.00 0.00 0.16 0.00 0.00 0.01 0.00 0.00 11 6 -0.04 -0.01 0.11 -0.03 -0.01 0.11 0.00 0.00 0.00 12 1 -0.02 -0.02 0.31 -0.01 -0.02 0.31 0.00 0.02 0.01 13 1 -0.15 0.00 0.05 -0.15 0.00 0.05 0.01 0.00 0.00 14 1 -0.14 0.00 0.05 -0.13 0.00 0.05 -0.02 0.00 0.00 15 6 -0.03 0.09 -0.06 -0.03 0.09 -0.06 0.00 0.00 0.00 16 1 -0.16 0.05 -0.02 -0.15 0.05 -0.02 0.00 0.00 0.00 17 1 -0.01 0.26 -0.17 -0.01 0.27 -0.17 0.00 0.01 0.00 18 1 -0.13 0.04 -0.02 -0.12 0.04 -0.03 -0.01 0.00 0.00 19 6 -0.03 -0.09 -0.06 -0.03 -0.09 -0.06 0.00 0.00 0.00 20 1 -0.01 -0.26 -0.17 0.00 -0.26 -0.17 0.00 -0.01 -0.01 21 1 -0.15 -0.04 -0.02 -0.14 -0.05 -0.02 -0.01 0.00 0.00 22 1 -0.14 -0.04 -0.03 -0.13 -0.04 -0.03 0.00 -0.01 0.00 23 15 -0.15 0.00 0.00 0.16 0.00 0.00 -0.01 0.00 0.00 24 6 0.03 -0.09 0.06 -0.03 0.09 -0.06 0.00 0.00 0.00 25 1 0.01 -0.26 0.17 -0.01 0.27 -0.17 0.00 -0.01 0.00 26 1 0.16 -0.05 0.02 -0.16 0.05 -0.02 0.00 0.00 0.00 27 1 0.13 -0.04 0.02 -0.12 0.04 -0.03 0.01 0.00 0.00 28 6 0.03 0.09 0.06 -0.03 -0.09 -0.06 0.00 0.00 0.00 29 1 0.15 0.04 0.02 -0.14 -0.05 -0.02 0.01 0.00 0.00 30 1 0.01 0.26 0.17 0.00 -0.27 -0.17 0.00 0.01 0.01 31 1 0.14 0.04 0.03 -0.14 -0.04 -0.03 0.00 0.01 0.00 32 6 0.04 0.01 -0.11 -0.03 -0.01 0.11 0.00 0.00 0.00 33 1 0.02 0.02 -0.31 -0.01 -0.02 0.31 0.00 -0.02 -0.01 34 1 0.14 0.00 -0.05 -0.13 -0.01 0.05 0.02 0.00 0.00 35 1 0.15 0.00 -0.05 -0.15 0.00 0.05 -0.01 0.00 0.00 31 32 33 A A A Frequencies -- 428.1059 428.4071 428.7775 Red. masses -- 12.1143 12.6163 17.7877 Frc consts -- 1.3081 1.3643 1.9268 IR Inten -- 0.0225 0.2273 43.4550 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.03 0.22 2 6 0.59 0.10 0.07 0.09 0.14 0.12 0.02 -0.32 0.03 3 8 -0.19 0.12 0.11 -0.02 0.15 0.13 -0.02 -0.11 -0.22 4 6 -0.59 -0.09 -0.06 -0.09 -0.10 -0.12 -0.03 -0.34 0.02 5 8 0.19 -0.11 -0.10 0.02 -0.13 -0.11 0.00 -0.13 -0.23 6 6 -0.21 -0.02 0.04 0.54 -0.15 0.15 0.05 0.34 -0.16 7 8 0.07 -0.03 0.02 -0.17 -0.16 0.19 -0.02 0.19 -0.30 8 6 0.21 0.01 -0.04 -0.54 0.11 -0.13 -0.06 0.36 -0.17 9 8 -0.07 0.03 -0.02 0.17 0.14 -0.16 0.01 0.20 -0.32 10 15 0.00 0.01 0.03 0.00 0.02 -0.02 0.00 0.00 -0.01 11 6 0.02 0.00 0.04 -0.01 0.01 -0.03 -0.01 0.00 -0.02 12 1 0.02 0.00 0.02 -0.01 0.02 -0.01 -0.01 0.01 0.00 13 1 0.03 -0.01 0.03 -0.01 -0.01 -0.05 -0.02 0.00 -0.04 14 1 0.04 -0.01 0.07 -0.03 -0.01 -0.01 -0.04 -0.01 -0.02 15 6 0.00 0.00 0.00 0.02 0.03 -0.02 0.01 0.01 -0.01 16 1 -0.01 -0.04 0.00 0.03 0.05 -0.02 0.03 0.03 -0.01 17 1 0.00 -0.01 -0.02 0.01 0.00 -0.01 0.01 0.00 0.00 18 1 0.02 0.02 -0.03 0.04 0.04 -0.01 0.02 0.01 0.01 19 6 -0.02 0.03 0.02 -0.01 0.01 0.01 0.00 0.00 0.00 20 1 -0.01 0.01 0.00 -0.01 -0.02 0.02 0.00 -0.01 0.02 21 1 -0.04 0.06 0.02 0.00 -0.02 0.01 0.02 -0.02 -0.01 22 1 -0.03 0.03 0.00 -0.04 0.03 0.03 0.00 0.01 0.02 23 15 0.00 -0.01 -0.02 0.00 -0.02 0.02 0.00 0.00 -0.01 24 6 0.00 0.00 0.00 -0.02 -0.03 0.02 0.00 0.01 0.00 25 1 0.00 0.01 0.02 -0.02 0.00 0.01 0.00 0.00 0.01 26 1 0.01 0.03 0.00 -0.03 -0.05 0.02 0.02 0.02 -0.01 27 1 -0.02 -0.02 0.03 -0.04 -0.04 0.01 0.01 0.00 0.02 28 6 0.02 -0.03 -0.02 0.01 -0.01 -0.01 0.01 -0.01 -0.01 29 1 0.04 -0.06 -0.02 -0.01 0.02 0.00 0.02 -0.02 -0.01 30 1 0.01 0.00 0.00 0.01 0.02 -0.02 0.00 0.00 0.01 31 1 0.03 -0.03 0.00 0.04 -0.03 -0.03 0.01 0.00 0.01 32 6 -0.02 0.00 -0.04 0.01 -0.01 0.03 -0.01 0.00 -0.02 33 1 -0.02 0.00 -0.02 0.01 -0.02 0.01 -0.01 0.01 0.01 34 1 -0.04 0.01 -0.07 0.03 0.01 0.01 -0.04 -0.01 -0.02 35 1 -0.03 0.01 -0.03 0.02 0.01 0.06 -0.02 0.00 -0.03 34 35 36 A A A Frequencies -- 428.8314 430.1345 436.7766 Red. masses -- 17.8205 13.0782 14.0121 Frc consts -- 1.9308 1.4256 1.5750 IR Inten -- 43.5170 0.0309 0.0006 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.22 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 -0.17 -0.35 0.27 -0.19 -0.16 -0.09 0.25 0.22 3 8 -0.02 -0.32 -0.20 -0.10 -0.19 -0.17 0.05 0.27 0.23 4 6 -0.04 -0.16 -0.35 -0.27 0.21 0.16 0.09 -0.25 -0.22 5 8 -0.01 -0.31 -0.20 0.10 0.20 0.18 -0.05 -0.27 -0.24 6 6 0.01 0.03 0.33 0.34 0.16 -0.19 0.06 0.21 -0.25 7 8 0.00 -0.23 0.12 -0.12 0.17 -0.20 -0.03 0.24 -0.27 8 6 0.01 0.03 0.33 -0.34 -0.18 0.19 -0.06 -0.21 0.25 9 8 0.00 -0.23 0.13 0.12 -0.18 0.21 0.03 -0.24 0.27 10 15 0.00 -0.01 0.00 0.00 0.02 0.00 0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 12 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.03 13 1 0.00 0.01 0.02 -0.02 -0.01 -0.03 -0.02 0.00 0.00 14 1 0.00 0.01 -0.03 0.01 -0.01 0.02 -0.02 0.00 -0.01 15 6 -0.01 -0.01 0.01 0.01 0.03 -0.02 0.00 0.01 -0.01 16 1 -0.01 -0.01 0.01 0.01 0.02 -0.02 -0.01 0.02 0.00 17 1 -0.01 0.01 0.01 0.01 0.00 -0.03 0.00 0.03 -0.01 18 1 -0.03 -0.03 0.01 0.04 0.04 -0.02 -0.01 0.00 0.00 19 6 0.01 -0.01 -0.01 -0.01 0.02 0.02 0.00 -0.02 -0.01 20 1 0.01 0.01 -0.01 -0.01 0.00 0.03 0.01 -0.03 -0.02 21 1 0.02 -0.01 -0.01 0.00 0.00 0.02 0.00 -0.02 -0.01 22 1 0.04 -0.02 -0.01 -0.04 0.04 0.03 -0.01 -0.01 0.00 23 15 0.00 -0.01 0.00 0.00 -0.02 0.00 -0.01 0.00 0.01 24 6 -0.01 -0.01 0.01 -0.01 -0.03 0.02 0.00 -0.01 0.01 25 1 -0.01 0.01 0.01 -0.01 0.00 0.03 0.00 -0.03 0.01 26 1 -0.01 -0.01 0.01 -0.01 -0.02 0.02 0.01 -0.02 0.00 27 1 -0.04 -0.03 0.02 -0.04 -0.04 0.02 0.01 0.00 0.00 28 6 0.01 -0.01 -0.01 0.01 -0.02 -0.02 0.00 0.02 0.01 29 1 0.02 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.02 0.01 30 1 0.01 0.01 -0.01 0.01 0.00 -0.03 -0.01 0.03 0.02 31 1 0.04 -0.02 -0.01 0.04 -0.03 -0.03 0.01 0.01 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 33 1 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 -0.03 34 1 0.00 0.02 -0.03 -0.01 0.01 -0.02 0.02 0.00 0.01 35 1 0.00 0.01 0.02 0.02 0.01 0.03 0.02 0.00 0.00 37 38 39 A A A Frequencies -- 498.7071 555.5862 589.9635 Red. masses -- 12.3006 12.3779 14.0183 Frc consts -- 1.8025 2.2511 2.8747 IR Inten -- 0.0000 0.0128 57.9955 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.11 -0.10 2 6 0.02 -0.31 0.36 0.47 0.00 -0.03 -0.02 0.04 0.07 3 8 0.00 0.09 -0.10 -0.16 0.00 0.01 0.01 0.06 0.04 4 6 -0.02 0.31 -0.36 0.47 0.00 -0.03 -0.02 0.04 0.07 5 8 0.00 -0.09 0.10 -0.16 0.00 0.01 0.01 0.06 0.04 6 6 -0.02 -0.36 -0.31 -0.47 0.02 0.03 0.03 0.49 0.43 7 8 0.00 0.10 0.09 0.16 -0.01 -0.01 -0.01 -0.15 -0.13 8 6 0.02 0.36 0.31 -0.47 0.02 0.03 0.03 0.49 0.43 9 8 0.00 -0.10 -0.09 0.16 -0.01 -0.01 -0.01 -0.15 -0.13 10 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.02 12 1 0.00 0.01 0.01 0.00 0.02 0.00 0.01 -0.01 0.00 13 1 0.00 0.00 0.00 0.01 0.00 0.00 0.02 -0.01 0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.04 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 -0.01 19 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.03 0.02 20 1 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 21 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.04 0.04 0.03 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.04 0.02 23 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 26 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 -0.01 28 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.03 0.02 29 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.04 0.04 0.03 30 1 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.04 0.02 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.02 33 1 0.00 -0.01 -0.01 0.00 0.02 0.00 0.01 -0.01 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.04 35 1 0.00 0.00 0.00 0.01 0.00 0.00 0.02 -0.01 0.01 40 41 42 A A A Frequencies -- 590.2519 635.1714 636.4123 Red. masses -- 14.0160 4.9073 4.8632 Frc consts -- 2.8771 1.1665 1.1605 IR Inten -- 57.7407 21.7970 0.0002 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.10 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 -0.43 0.49 -0.03 0.00 0.00 0.00 0.00 0.00 3 8 -0.01 0.13 -0.15 0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.02 -0.43 0.49 -0.03 0.00 0.00 0.00 0.00 0.00 5 8 -0.01 0.13 -0.15 0.01 0.00 0.00 0.00 0.00 0.00 6 6 -0.02 -0.07 0.04 -0.03 0.00 0.00 0.00 0.00 0.00 7 8 0.01 -0.04 0.06 0.01 0.00 0.00 0.00 0.00 0.00 8 6 -0.02 -0.07 0.04 -0.03 0.00 0.00 0.00 0.00 0.00 9 8 0.01 -0.04 0.06 0.01 0.00 0.00 0.00 0.00 0.00 10 15 0.00 0.00 0.00 0.13 0.00 0.00 -0.13 0.00 0.00 11 6 0.01 0.00 0.03 -0.08 0.00 -0.20 0.07 0.00 0.19 12 1 0.01 0.01 0.00 -0.06 0.00 -0.06 0.06 0.00 0.06 13 1 0.04 0.00 0.04 -0.12 0.02 -0.20 0.12 -0.02 0.20 14 1 0.02 0.01 0.02 -0.12 -0.01 -0.20 0.12 0.01 0.20 15 6 -0.02 -0.03 0.02 -0.07 -0.17 0.09 0.07 0.17 -0.09 16 1 -0.04 -0.04 0.02 -0.12 -0.17 0.11 0.13 0.17 -0.11 17 1 -0.01 0.00 0.00 -0.06 -0.05 0.03 0.06 0.05 -0.02 18 1 -0.03 -0.03 0.01 -0.12 -0.18 0.08 0.12 0.18 -0.08 19 6 0.00 -0.01 0.00 -0.07 0.16 0.10 0.07 -0.16 -0.10 20 1 0.00 0.00 -0.01 -0.06 0.05 0.03 0.06 -0.04 -0.03 21 1 0.00 0.01 0.00 -0.12 0.16 0.12 0.12 -0.16 -0.12 22 1 0.02 -0.02 -0.02 -0.12 0.18 0.09 0.12 -0.18 -0.09 23 15 0.00 0.00 0.00 0.13 0.00 0.00 0.13 0.00 0.00 24 6 -0.02 -0.03 0.02 -0.07 -0.17 0.09 -0.07 -0.17 0.09 25 1 -0.01 0.00 0.00 -0.06 -0.05 0.03 -0.06 -0.05 0.02 26 1 -0.04 -0.04 0.02 -0.12 -0.17 0.11 -0.13 -0.17 0.11 27 1 -0.03 -0.03 0.01 -0.12 -0.18 0.08 -0.12 -0.18 0.08 28 6 0.00 -0.01 0.00 -0.07 0.16 0.10 -0.07 0.16 0.10 29 1 0.00 0.01 0.00 -0.12 0.16 0.12 -0.13 0.16 0.12 30 1 0.00 0.00 -0.01 -0.06 0.05 0.03 -0.06 0.04 0.03 31 1 0.02 -0.02 -0.02 -0.12 0.18 0.09 -0.12 0.18 0.09 32 6 0.01 0.00 0.03 -0.08 0.00 -0.19 -0.07 0.00 -0.19 33 1 0.01 0.01 0.00 -0.06 0.00 -0.06 -0.06 0.00 -0.06 34 1 0.02 0.01 0.02 -0.12 -0.01 -0.20 -0.12 -0.01 -0.20 35 1 0.04 0.00 0.04 -0.12 0.02 -0.20 -0.13 0.02 -0.20 43 44 45 A A A Frequencies -- 658.4304 695.9019 696.4214 Red. masses -- 14.0693 5.0242 4.9879 Frc consts -- 3.5937 1.4335 1.4253 IR Inten -- 143.0376 0.0066 13.4675 Atom AN X Y Z X Y Z X Y Z 1 42 0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 -0.47 0.02 0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 3 8 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 6 -0.47 0.02 0.01 0.01 0.00 0.00 0.00 -0.01 0.01 5 8 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.47 0.00 0.01 0.01 0.00 0.00 0.00 0.01 0.01 7 8 0.14 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 8 6 -0.47 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 0.01 9 8 0.14 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 10 15 -0.02 0.00 0.00 0.00 0.02 -0.17 0.00 -0.02 0.16 11 6 0.01 0.00 0.02 0.13 0.00 0.24 -0.12 0.00 -0.23 12 1 0.01 0.00 0.01 0.14 -0.01 0.30 -0.13 0.01 -0.29 13 1 0.01 0.00 0.02 0.05 -0.02 0.18 -0.05 0.02 -0.17 14 1 0.01 0.00 0.02 0.06 0.00 0.20 -0.05 0.00 -0.19 15 6 0.01 0.02 -0.01 -0.08 -0.14 0.04 0.07 0.13 -0.04 16 1 0.01 0.02 -0.01 0.02 0.03 0.03 -0.02 -0.03 -0.03 17 1 0.01 0.01 0.00 -0.08 -0.13 0.12 0.08 0.12 -0.12 18 1 0.00 0.02 -0.01 -0.09 -0.19 0.13 0.09 0.18 -0.13 19 6 0.01 -0.02 -0.01 -0.06 0.10 0.03 0.05 -0.10 -0.03 20 1 0.01 -0.01 0.00 -0.06 0.08 0.11 0.06 -0.08 -0.11 21 1 0.01 -0.02 -0.01 0.04 -0.07 0.01 -0.04 0.07 -0.01 22 1 0.01 -0.02 -0.01 -0.09 0.17 0.14 0.09 -0.17 -0.14 23 15 -0.02 0.00 0.00 0.00 -0.02 0.16 0.00 -0.02 0.17 24 6 0.01 0.02 -0.01 0.07 0.13 -0.04 0.08 0.13 -0.04 25 1 0.01 0.01 0.00 0.08 0.12 -0.12 0.08 0.13 -0.12 26 1 0.01 0.02 -0.01 -0.02 -0.02 -0.03 -0.02 -0.03 -0.03 27 1 0.00 0.02 -0.01 0.09 0.19 -0.13 0.09 0.19 -0.13 28 6 0.01 -0.02 -0.01 0.05 -0.10 -0.03 0.06 -0.10 -0.03 29 1 0.01 -0.02 -0.01 -0.03 0.07 -0.01 -0.04 0.07 0.00 30 1 0.01 -0.01 0.00 0.06 -0.08 -0.11 0.06 -0.08 -0.11 31 1 0.01 -0.02 -0.01 0.09 -0.16 -0.14 0.09 -0.17 -0.14 32 6 0.01 0.00 0.02 -0.12 0.00 -0.23 -0.13 0.00 -0.24 33 1 0.01 0.00 0.01 -0.13 0.01 -0.29 -0.14 0.01 -0.30 34 1 0.01 0.00 0.02 -0.06 0.00 -0.19 -0.06 0.00 -0.20 35 1 0.01 0.00 0.02 -0.05 0.02 -0.17 -0.05 0.02 -0.17 46 47 48 A A A Frequencies -- 697.0281 697.5812 861.3447 Red. masses -- 5.0260 4.9889 1.1601 Frc consts -- 1.4387 1.4304 0.5071 IR Inten -- 0.0020 13.9886 0.0157 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 7 8 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 0.00 0.01 0.01 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 15 0.00 -0.16 -0.02 0.00 0.16 0.02 0.00 0.00 0.00 11 6 0.01 -0.03 0.02 -0.01 0.03 -0.02 0.00 0.06 0.00 12 1 0.01 0.06 0.03 -0.01 -0.06 -0.03 0.00 -0.16 -0.01 13 1 0.07 0.03 0.16 -0.08 -0.03 -0.17 -0.13 -0.09 -0.33 14 1 -0.06 0.04 -0.13 0.07 -0.04 0.14 0.14 -0.11 0.32 15 6 0.10 0.16 -0.11 -0.11 -0.16 0.11 0.00 -0.03 -0.06 16 1 0.09 0.21 -0.10 -0.08 -0.21 0.10 0.13 0.34 -0.06 17 1 0.11 0.23 -0.08 -0.11 -0.23 0.09 0.00 0.08 0.14 18 1 0.01 0.08 -0.01 0.00 -0.07 0.00 -0.14 -0.24 0.25 19 6 -0.12 0.17 0.12 0.12 -0.18 -0.12 0.00 -0.03 0.06 20 1 -0.12 0.24 0.12 0.13 -0.25 -0.12 0.00 0.09 -0.14 21 1 -0.08 0.20 0.11 0.08 -0.20 -0.11 -0.14 0.34 0.08 22 1 -0.02 0.11 0.03 0.02 -0.10 -0.03 0.14 -0.23 -0.26 23 15 0.00 0.16 0.02 0.00 0.16 0.02 0.00 0.00 0.00 24 6 -0.11 -0.16 0.11 -0.10 -0.16 0.10 0.00 -0.01 -0.02 25 1 -0.11 -0.23 0.08 -0.11 -0.23 0.09 0.00 0.03 0.04 26 1 -0.09 -0.22 0.10 -0.08 -0.21 0.10 0.04 0.10 -0.02 27 1 -0.01 -0.08 0.01 0.00 -0.07 0.00 -0.04 -0.08 0.08 28 6 0.12 -0.18 -0.12 0.11 -0.17 -0.12 0.00 -0.01 0.02 29 1 0.08 -0.20 -0.12 0.08 -0.20 -0.11 -0.04 0.10 0.03 30 1 0.13 -0.24 -0.12 0.12 -0.24 -0.12 0.00 0.03 -0.04 31 1 0.03 -0.11 -0.04 0.02 -0.10 -0.03 0.04 -0.07 -0.08 32 6 -0.01 0.03 -0.02 -0.01 0.03 -0.02 0.00 0.02 0.00 33 1 -0.01 -0.06 -0.03 -0.01 -0.06 -0.03 0.00 -0.05 0.00 34 1 0.06 -0.04 0.13 0.07 -0.04 0.13 0.04 -0.03 0.10 35 1 -0.07 -0.03 -0.17 -0.07 -0.03 -0.17 -0.04 -0.03 -0.10 49 50 51 A A A Frequencies -- 861.4637 915.1722 916.5455 Red. masses -- 1.1599 1.2230 1.2227 Frc consts -- 0.5072 0.6035 0.6052 IR Inten -- 0.0046 0.0001 0.0006 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 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 0.00 0.00 0.00 5 8 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 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 15 0.00 0.00 0.00 0.00 0.02 0.01 0.00 -0.01 0.02 11 6 0.00 0.02 0.00 0.02 -0.02 -0.01 0.06 0.01 -0.04 12 1 0.00 -0.05 0.00 0.03 0.05 0.11 0.09 -0.03 0.40 13 1 -0.04 -0.03 -0.10 -0.02 0.03 0.05 -0.21 0.03 -0.15 14 1 0.04 -0.03 0.10 -0.09 0.02 -0.12 -0.19 -0.04 -0.10 15 6 0.00 -0.01 -0.02 0.04 -0.03 0.00 -0.04 0.02 -0.03 16 1 0.04 0.10 -0.02 -0.12 -0.01 0.05 0.18 0.14 -0.08 17 1 0.00 0.03 0.04 0.07 0.27 -0.10 -0.07 -0.24 0.18 18 1 -0.04 -0.08 0.08 -0.17 -0.14 0.07 0.13 0.05 0.03 19 6 0.00 -0.01 0.02 -0.06 -0.03 -0.02 -0.01 0.00 -0.02 20 1 0.00 0.03 -0.04 -0.10 0.35 0.20 -0.03 0.06 0.10 21 1 -0.04 0.10 0.03 0.20 -0.07 -0.09 0.09 -0.11 -0.04 22 1 0.04 -0.07 -0.08 0.21 -0.14 -0.05 0.02 0.03 0.06 23 15 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.01 -0.02 24 6 0.00 0.03 0.06 -0.04 0.03 0.00 0.04 -0.02 0.03 25 1 0.00 -0.08 -0.14 -0.07 -0.27 0.10 0.07 0.24 -0.17 26 1 -0.13 -0.34 0.06 0.12 0.01 -0.05 -0.18 -0.14 0.08 27 1 0.14 0.24 -0.25 0.17 0.14 -0.07 -0.12 -0.04 -0.03 28 6 0.00 0.03 -0.06 0.06 0.03 0.02 0.02 0.00 0.02 29 1 0.14 -0.34 -0.08 -0.20 0.07 0.09 -0.09 0.11 0.05 30 1 0.00 -0.09 0.14 0.10 -0.35 -0.20 0.03 -0.06 -0.10 31 1 -0.14 0.23 0.26 -0.21 0.14 0.05 -0.02 -0.03 -0.06 32 6 0.00 -0.06 0.00 -0.02 0.02 0.01 -0.06 -0.01 0.04 33 1 0.00 0.16 0.01 -0.03 -0.05 -0.11 -0.09 0.03 -0.39 34 1 -0.14 0.11 -0.32 0.09 -0.02 0.12 0.19 0.04 0.10 35 1 0.13 0.09 0.33 0.02 -0.03 -0.05 0.21 -0.03 0.15 52 53 54 A A A Frequencies -- 919.2366 920.5923 1010.1335 Red. masses -- 1.2314 1.2313 1.3450 Frc consts -- 0.6131 0.6148 0.8086 IR Inten -- 9.5512 9.5099 35.8294 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 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 0.00 0.00 0.00 5 8 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 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 15 0.00 -0.02 -0.01 0.00 -0.01 0.02 0.00 0.01 -0.04 11 6 -0.02 0.02 0.01 0.06 0.01 -0.04 0.03 -0.01 -0.01 12 1 -0.03 -0.05 -0.11 0.09 -0.02 0.40 0.04 0.02 0.14 13 1 0.02 -0.03 -0.05 -0.21 0.03 -0.15 -0.04 0.02 0.02 14 1 0.09 -0.02 0.12 -0.19 -0.04 -0.10 -0.08 0.01 -0.09 15 6 -0.04 0.03 0.00 -0.04 0.02 -0.03 -0.02 0.04 0.06 16 1 0.13 0.01 -0.05 0.18 0.14 -0.08 -0.07 -0.27 0.05 17 1 -0.07 -0.27 0.11 -0.07 -0.24 0.17 -0.03 -0.16 -0.07 18 1 0.17 0.13 -0.07 0.12 0.05 0.02 0.16 0.25 -0.22 19 6 0.06 0.04 0.02 -0.02 0.00 -0.02 -0.01 -0.05 0.07 20 1 0.10 -0.35 -0.20 -0.03 0.07 0.10 -0.02 0.15 -0.11 21 1 -0.20 0.07 0.09 0.09 -0.11 -0.05 -0.10 0.33 0.09 22 1 -0.21 0.14 0.05 0.02 0.02 0.05 0.16 -0.27 -0.26 23 15 0.00 -0.02 -0.01 0.00 -0.01 0.02 0.00 0.00 -0.03 24 6 -0.04 0.03 0.00 -0.04 0.02 -0.03 -0.02 0.03 0.05 25 1 -0.07 -0.28 0.11 -0.07 -0.24 0.17 -0.02 -0.12 -0.06 26 1 0.13 0.01 -0.05 0.18 0.14 -0.08 -0.06 -0.22 0.04 27 1 0.18 0.14 -0.07 0.12 0.05 0.02 0.12 0.20 -0.17 28 6 0.06 0.04 0.02 -0.02 0.00 -0.02 -0.01 -0.04 0.06 29 1 -0.20 0.07 0.09 0.09 -0.11 -0.05 -0.08 0.25 0.06 30 1 0.10 -0.35 -0.20 -0.03 0.07 0.10 -0.02 0.12 -0.08 31 1 -0.21 0.14 0.05 0.02 0.02 0.05 0.13 -0.20 -0.20 32 6 -0.01 0.02 0.01 0.06 0.01 -0.04 0.02 -0.01 0.00 33 1 -0.02 -0.05 -0.10 0.10 -0.02 0.40 0.03 0.01 0.10 34 1 0.09 -0.02 0.11 -0.19 -0.04 -0.10 -0.05 0.00 -0.06 35 1 0.02 -0.03 -0.05 -0.21 0.03 -0.15 -0.03 0.01 0.00 55 56 57 A A A Frequencies -- 1010.3224 1010.7899 1010.9544 Red. masses -- 1.3430 1.3470 1.3449 Frc consts -- 0.8077 0.8109 0.8098 IR Inten -- 0.6636 35.9215 0.0172 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 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 0.00 0.00 0.00 5 8 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 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 15 0.00 -0.01 0.03 0.00 -0.03 -0.01 0.00 0.03 0.01 11 6 -0.02 0.01 0.01 0.00 0.08 0.00 0.00 -0.09 0.00 12 1 -0.04 -0.02 -0.12 0.00 -0.16 0.00 0.00 0.16 -0.01 13 1 0.03 -0.02 -0.02 -0.12 -0.08 -0.33 0.13 0.08 0.34 14 1 0.07 -0.01 0.08 0.12 -0.09 0.32 -0.12 0.10 -0.33 15 6 0.02 -0.03 -0.05 0.02 0.02 0.05 -0.02 -0.02 -0.05 16 1 0.05 0.20 -0.04 -0.11 -0.23 0.06 0.12 0.23 -0.07 17 1 0.02 0.12 0.06 0.03 0.03 -0.13 -0.03 -0.04 0.14 18 1 -0.12 -0.19 0.16 0.05 0.13 -0.14 -0.04 -0.13 0.14 19 6 0.01 0.04 -0.06 -0.03 0.01 -0.03 0.03 -0.01 0.03 20 1 0.01 -0.10 0.09 -0.04 0.09 0.12 0.04 -0.08 -0.12 21 1 0.09 -0.26 -0.07 0.10 -0.15 -0.06 -0.10 0.15 0.06 22 1 -0.12 0.20 0.20 0.01 0.05 0.08 -0.01 -0.05 -0.08 23 15 0.00 0.00 -0.04 0.00 -0.03 0.00 0.00 -0.03 0.00 24 6 -0.02 0.04 0.07 0.02 0.02 0.04 0.02 0.02 0.05 25 1 -0.03 -0.15 -0.08 0.03 0.04 -0.12 0.03 0.04 -0.13 26 1 -0.08 -0.29 0.05 -0.11 -0.21 0.06 -0.12 -0.22 0.06 27 1 0.16 0.25 -0.22 0.04 0.12 -0.13 0.03 0.12 -0.13 28 6 -0.01 -0.05 0.07 -0.03 0.01 -0.03 -0.03 0.01 -0.03 29 1 -0.10 0.32 0.08 0.11 -0.17 -0.07 0.10 -0.16 -0.06 30 1 -0.02 0.14 -0.10 -0.04 0.08 0.13 -0.04 0.08 0.12 31 1 0.16 -0.26 -0.26 0.00 0.06 0.09 0.00 0.06 0.09 32 6 0.03 -0.01 -0.01 0.00 0.09 0.00 0.00 0.08 0.00 33 1 0.05 0.01 0.15 0.00 -0.16 -0.01 0.00 -0.16 0.00 34 1 -0.08 0.00 -0.08 0.13 -0.10 0.34 0.12 -0.10 0.32 35 1 -0.05 0.02 0.00 -0.12 -0.08 -0.34 -0.13 -0.08 -0.33 58 59 60 A A A Frequencies -- 1017.7192 1026.1202 1365.0746 Red. masses -- 1.3928 1.4039 1.1723 Frc consts -- 0.8499 0.8709 1.2871 IR Inten -- 390.0281 0.0000 59.2485 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 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 0.00 0.00 0.00 5 8 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 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 15 0.05 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 11 6 -0.06 0.00 0.03 0.06 0.00 -0.03 0.02 0.00 0.04 12 1 -0.09 0.02 -0.31 0.08 -0.01 0.31 -0.01 -0.01 -0.20 13 1 0.16 -0.03 0.11 -0.16 0.03 -0.09 -0.11 -0.06 -0.16 14 1 0.15 0.03 0.08 -0.15 -0.03 -0.09 -0.12 0.07 -0.16 15 6 -0.06 0.02 -0.02 0.06 -0.02 0.01 0.01 0.02 -0.01 16 1 0.17 0.09 -0.07 -0.16 -0.07 0.07 -0.07 -0.12 0.01 17 1 -0.08 -0.26 0.15 0.08 0.26 -0.15 -0.01 -0.13 0.05 18 1 0.15 0.08 0.00 -0.15 -0.09 0.01 -0.09 -0.07 0.09 19 6 -0.05 -0.02 -0.01 0.06 0.02 0.01 -0.03 0.06 0.03 20 1 -0.08 0.24 0.15 0.08 -0.25 -0.15 0.02 -0.29 -0.18 21 1 0.15 -0.06 -0.07 -0.15 0.06 0.07 0.20 -0.29 -0.04 22 1 0.15 -0.09 -0.02 -0.15 0.09 0.02 0.20 -0.17 -0.24 23 15 0.05 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 24 6 -0.06 0.02 -0.02 -0.06 0.02 -0.01 0.01 0.02 -0.01 25 1 -0.08 -0.26 0.15 -0.08 -0.26 0.14 -0.01 -0.12 0.05 26 1 0.17 0.09 -0.07 0.16 0.07 -0.07 -0.07 -0.11 0.01 27 1 0.15 0.08 0.00 0.15 0.09 -0.01 -0.08 -0.07 0.08 28 6 -0.05 -0.02 -0.01 -0.06 -0.02 -0.01 -0.03 0.05 0.03 29 1 0.15 -0.06 -0.07 0.15 -0.06 -0.07 0.18 -0.25 -0.04 30 1 -0.08 0.24 0.15 -0.08 0.25 0.15 0.02 -0.26 -0.16 31 1 0.15 -0.09 -0.02 0.15 -0.09 -0.02 0.18 -0.15 -0.21 32 6 -0.06 -0.01 0.03 -0.06 0.00 0.03 0.02 0.00 0.03 33 1 -0.08 0.02 -0.31 -0.08 0.01 -0.31 -0.01 -0.01 -0.17 34 1 0.15 0.03 0.08 0.15 0.03 0.08 -0.11 0.06 -0.13 35 1 0.16 -0.03 0.11 0.16 -0.03 0.10 -0.10 -0.05 -0.14 61 62 63 A A A Frequencies -- 1365.3304 1365.8011 1366.0754 Red. masses -- 1.1718 1.1721 1.1715 Frc consts -- 1.2870 1.2883 1.2881 IR Inten -- 0.2534 59.5499 0.6575 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 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 0.00 0.00 0.00 5 8 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 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.02 0.00 -0.03 0.03 0.00 0.06 -0.02 0.00 -0.05 12 1 0.01 0.01 0.17 -0.02 0.01 -0.28 0.02 -0.01 0.23 13 1 0.10 0.05 0.14 -0.17 -0.09 -0.23 0.14 0.07 0.19 14 1 0.11 -0.06 0.13 -0.17 0.10 -0.22 0.14 -0.08 0.18 15 6 -0.01 -0.02 0.01 -0.03 -0.06 0.03 0.03 0.04 -0.02 16 1 0.07 0.11 -0.01 0.20 0.27 -0.02 -0.16 -0.22 0.02 17 1 0.01 0.12 -0.05 0.02 0.29 -0.16 -0.02 -0.23 0.13 18 1 0.08 0.07 -0.08 0.19 0.17 -0.21 -0.15 -0.14 0.17 19 6 0.03 -0.05 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 20 1 -0.02 0.26 0.16 0.00 0.04 0.01 0.00 -0.02 0.00 21 1 -0.18 0.25 0.04 -0.01 0.03 0.00 0.01 -0.02 0.00 22 1 -0.18 0.15 0.21 -0.03 0.02 0.03 0.02 -0.01 -0.01 23 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.02 0.03 -0.01 -0.03 -0.04 0.02 -0.03 -0.05 0.03 25 1 -0.01 -0.14 0.06 0.02 0.23 -0.13 0.02 0.28 -0.15 26 1 -0.08 -0.13 0.01 0.16 0.22 -0.02 0.19 0.27 -0.02 27 1 -0.10 -0.08 0.10 0.15 0.14 -0.17 0.19 0.17 -0.21 28 6 -0.03 0.06 0.04 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.20 -0.29 -0.04 -0.01 0.02 0.00 0.00 0.02 0.00 30 1 0.03 -0.29 -0.18 0.00 0.02 0.00 0.00 0.02 0.00 31 1 0.21 -0.17 -0.24 -0.02 0.01 0.01 -0.02 0.01 0.01 32 6 0.02 0.00 0.04 0.02 0.00 0.05 0.03 0.00 0.06 33 1 -0.01 -0.01 -0.18 -0.02 0.01 -0.23 -0.02 0.01 -0.29 34 1 -0.12 0.07 -0.15 -0.14 0.08 -0.18 -0.17 0.10 -0.23 35 1 -0.10 -0.06 -0.15 -0.14 -0.07 -0.19 -0.18 -0.09 -0.23 64 65 66 A A A Frequencies -- 1389.7055 1389.7726 1482.5973 Red. masses -- 1.1663 1.1664 1.0544 Frc consts -- 1.3271 1.3274 1.3656 IR Inten -- 17.2663 0.0292 0.0423 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 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 0.00 0.00 0.00 5 8 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 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.02 0.00 0.05 -0.02 0.00 -0.04 0.00 -0.03 0.00 12 1 -0.01 0.00 -0.24 0.01 0.00 0.22 0.00 0.35 0.01 13 1 -0.14 -0.08 -0.19 0.13 0.07 0.18 -0.22 0.03 -0.05 14 1 -0.14 0.08 -0.19 0.13 -0.08 0.17 0.23 0.04 0.04 15 6 0.02 0.04 -0.02 -0.02 -0.04 0.02 0.00 0.01 0.03 16 1 -0.14 -0.20 0.02 0.13 0.18 -0.02 0.22 0.04 -0.04 17 1 -0.01 -0.21 0.11 0.01 0.20 -0.10 0.00 -0.18 -0.32 18 1 -0.15 -0.13 0.16 0.13 0.12 -0.14 -0.25 -0.05 -0.03 19 6 0.02 -0.04 -0.02 -0.02 0.04 0.02 0.00 0.02 -0.03 20 1 -0.02 0.20 0.12 0.01 -0.18 -0.11 0.00 -0.19 0.30 21 1 -0.14 0.20 0.03 0.13 -0.18 -0.02 -0.22 0.02 0.05 22 1 -0.14 0.12 0.16 0.13 -0.11 -0.15 0.23 -0.05 0.01 23 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.02 0.04 -0.02 0.02 0.04 -0.02 0.00 -0.01 -0.02 25 1 -0.01 -0.20 0.10 -0.01 -0.21 0.11 0.00 0.12 0.20 26 1 -0.13 -0.18 0.02 -0.14 -0.20 0.02 -0.14 -0.03 0.03 27 1 -0.13 -0.12 0.14 -0.15 -0.13 0.15 0.16 0.03 0.02 28 6 0.02 -0.04 -0.02 0.02 -0.04 -0.02 0.00 -0.01 0.02 29 1 -0.13 0.18 0.03 -0.14 0.20 0.03 0.14 -0.02 -0.03 30 1 -0.01 0.18 0.11 -0.02 0.20 0.12 0.00 0.12 -0.19 31 1 -0.13 0.11 0.15 -0.14 0.12 0.16 -0.15 0.03 -0.01 32 6 0.02 0.00 0.04 0.02 0.00 0.05 0.00 0.02 0.00 33 1 -0.01 0.00 -0.22 -0.01 0.00 -0.24 0.00 -0.22 -0.01 34 1 -0.13 0.08 -0.17 -0.14 0.09 -0.19 -0.15 -0.02 -0.02 35 1 -0.13 -0.07 -0.18 -0.14 -0.08 -0.19 0.14 -0.02 0.03 67 68 69 A A A Frequencies -- 1482.6259 1492.6946 1493.0157 Red. masses -- 1.0545 1.0538 1.0533 Frc consts -- 1.3657 1.3833 1.3833 IR Inten -- 0.9472 1.4258 0.0001 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 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 0.00 0.00 0.00 5 8 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 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.02 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 12 1 0.00 0.23 0.01 0.00 -0.09 -0.05 0.00 0.09 0.05 13 1 -0.14 0.02 -0.03 0.00 0.04 0.06 0.00 -0.05 -0.06 14 1 0.15 0.02 0.02 -0.11 -0.06 0.04 0.11 0.07 -0.04 15 6 0.00 0.01 0.02 0.02 -0.01 0.01 -0.02 0.01 -0.01 16 1 0.14 0.03 -0.03 -0.10 0.19 0.05 0.11 -0.19 -0.05 17 1 0.00 -0.12 -0.20 0.00 -0.14 0.00 0.00 0.14 -0.01 18 1 -0.16 -0.03 -0.02 -0.18 0.04 -0.19 0.18 -0.04 0.19 19 6 0.00 0.01 -0.02 -0.03 -0.01 -0.01 0.03 0.01 0.01 20 1 0.00 -0.12 0.19 0.00 -0.17 -0.10 0.00 0.17 0.11 21 1 -0.14 0.01 0.03 0.22 0.29 -0.08 -0.23 -0.30 0.08 22 1 0.14 -0.03 0.01 0.22 0.06 0.30 -0.22 -0.06 -0.30 23 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.01 0.03 0.02 -0.01 0.01 0.02 -0.01 0.01 25 1 0.00 -0.18 -0.32 0.00 -0.14 0.00 0.00 -0.14 0.01 26 1 0.22 0.04 -0.04 -0.10 0.19 0.05 -0.11 0.19 0.05 27 1 -0.25 -0.05 -0.03 -0.18 0.04 -0.19 -0.17 0.04 -0.19 28 6 0.00 0.02 -0.03 -0.03 -0.01 -0.01 -0.03 -0.01 -0.01 29 1 -0.22 0.02 0.05 0.22 0.30 -0.08 0.22 0.29 -0.08 30 1 0.00 -0.18 0.30 0.00 -0.18 -0.11 0.00 -0.17 -0.11 31 1 0.23 -0.05 0.01 0.22 0.06 0.30 0.22 0.06 0.29 32 6 0.00 -0.03 0.00 0.01 0.01 0.00 0.01 0.01 0.00 33 1 0.00 0.35 0.01 0.00 -0.09 -0.05 0.00 -0.08 -0.05 34 1 0.23 0.04 0.04 -0.12 -0.07 0.04 -0.11 -0.06 0.04 35 1 -0.22 0.03 -0.04 0.00 0.04 0.07 0.00 0.04 0.06 70 71 72 A A A Frequencies -- 1494.9980 1495.5055 1498.2288 Red. masses -- 1.0537 1.0526 1.0496 Frc consts -- 1.3875 1.3871 1.3882 IR Inten -- 3.6812 0.0025 39.2690 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 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 0.00 0.00 0.00 5 8 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 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.03 0.00 -0.01 -0.03 0.00 0.01 0.01 0.00 0.00 12 1 0.00 0.06 -0.18 0.00 -0.06 0.17 0.00 0.01 -0.06 13 1 -0.23 0.20 0.18 0.22 -0.19 -0.17 -0.07 0.05 0.04 14 1 -0.17 -0.20 0.19 0.16 0.19 -0.18 -0.05 -0.05 0.04 15 6 -0.03 0.01 0.00 0.02 -0.01 0.00 -0.01 -0.01 -0.03 16 1 0.23 -0.22 -0.09 -0.22 0.21 0.08 -0.19 -0.09 0.03 17 1 0.00 0.09 -0.15 0.00 -0.08 0.16 0.00 0.21 0.30 18 1 0.11 -0.08 0.23 -0.10 0.07 -0.21 0.28 0.04 0.07 19 6 -0.01 -0.01 0.01 0.01 0.01 -0.01 -0.01 0.01 -0.03 20 1 0.00 0.02 -0.13 0.00 -0.02 0.13 0.00 -0.24 0.30 21 1 0.13 0.07 -0.04 -0.13 -0.06 0.04 -0.19 0.08 0.04 22 1 -0.02 0.03 0.07 0.02 -0.03 -0.07 0.29 -0.05 0.07 23 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.02 0.01 0.00 -0.02 0.01 0.00 -0.01 -0.01 -0.02 25 1 0.00 0.09 -0.15 0.00 0.09 -0.16 0.00 0.18 0.26 26 1 0.22 -0.21 -0.08 0.23 -0.21 -0.09 -0.16 -0.08 0.03 27 1 0.11 -0.07 0.22 0.10 -0.08 0.22 0.25 0.04 0.06 28 6 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.01 0.01 -0.02 29 1 0.13 0.07 -0.04 0.14 0.07 -0.04 -0.17 0.07 0.03 30 1 0.00 0.01 -0.12 0.00 0.02 -0.13 0.00 -0.21 0.26 31 1 -0.02 0.03 0.07 -0.02 0.04 0.08 0.26 -0.04 0.06 32 6 0.03 0.00 -0.01 0.03 0.00 -0.01 0.01 0.00 0.00 33 1 0.00 0.06 -0.17 0.00 0.06 -0.18 0.00 0.01 -0.05 34 1 -0.16 -0.19 0.18 -0.16 -0.20 0.19 -0.04 -0.04 0.04 35 1 -0.22 0.19 0.18 -0.23 0.20 0.18 -0.06 0.04 0.04 73 74 75 A A A Frequencies -- 1498.3250 1498.7996 1498.8712 Red. masses -- 1.0498 1.0497 1.0495 Frc consts -- 1.3885 1.3893 1.3892 IR Inten -- 0.1880 0.0845 42.8921 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 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 0.00 0.00 0.00 5 8 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 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 0.00 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 12 1 0.00 -0.05 0.05 0.00 0.42 0.03 0.00 0.39 0.02 13 1 0.09 -0.05 -0.03 -0.25 0.02 -0.08 -0.24 0.02 -0.07 14 1 0.02 0.04 -0.04 0.30 0.06 0.04 0.27 0.05 0.04 15 6 0.01 0.01 0.03 0.01 -0.01 -0.01 0.01 -0.01 -0.01 16 1 0.17 0.08 -0.03 -0.17 0.04 0.05 -0.17 0.03 0.05 17 1 0.00 -0.19 -0.27 0.00 0.04 0.18 0.00 0.06 0.19 18 1 -0.26 -0.04 -0.06 0.07 0.04 -0.05 0.08 0.04 -0.04 19 6 0.01 -0.01 0.02 -0.01 -0.01 0.02 -0.01 -0.01 0.01 20 1 0.00 0.20 -0.23 0.00 0.09 -0.23 0.00 0.06 -0.19 21 1 0.15 -0.08 -0.03 0.20 0.02 -0.05 0.17 0.04 -0.04 22 1 -0.24 0.04 -0.06 -0.12 0.05 0.04 -0.08 0.04 0.05 23 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.01 -0.01 -0.03 -0.01 0.01 0.01 0.01 -0.01 -0.01 25 1 0.00 0.22 0.31 0.00 -0.03 -0.16 0.00 0.06 0.21 26 1 -0.20 -0.09 0.03 0.15 -0.04 -0.04 -0.18 0.03 0.05 27 1 0.30 0.04 0.07 -0.05 -0.04 0.05 0.08 0.04 -0.05 28 6 -0.01 0.01 -0.03 0.01 0.01 -0.02 -0.01 -0.01 0.01 29 1 -0.17 0.09 0.03 -0.19 -0.02 0.05 0.19 0.04 -0.05 30 1 0.00 -0.23 0.27 0.00 -0.09 0.22 0.00 0.07 -0.21 31 1 0.28 -0.04 0.07 0.12 -0.04 -0.04 -0.09 0.04 0.05 32 6 0.01 -0.01 0.00 0.00 0.03 0.00 0.00 -0.04 0.00 33 1 0.00 0.06 -0.06 0.00 -0.39 -0.03 0.00 0.42 0.03 34 1 -0.02 -0.05 0.05 -0.28 -0.06 -0.03 0.29 0.06 0.04 35 1 -0.10 0.06 0.04 0.23 -0.01 0.07 -0.26 0.02 -0.07 76 77 78 A A A Frequencies -- 1511.9161 1512.0262 1838.3721 Red. masses -- 1.0472 1.0473 13.1877 Frc consts -- 1.4103 1.4107 26.2595 IR Inten -- 29.0552 0.0533 2001.5834 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.41 0.36 3 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.30 -0.26 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.41 0.36 5 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.30 -0.26 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 -0.11 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.08 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 -0.11 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.08 10 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.02 0.00 -0.01 -0.03 0.00 0.01 0.00 0.00 0.00 12 1 0.00 0.01 -0.17 0.00 -0.02 0.18 0.00 -0.02 -0.01 13 1 -0.18 0.17 0.16 0.19 -0.18 -0.18 0.01 0.00 0.01 14 1 -0.16 -0.17 0.16 0.18 0.19 -0.17 -0.03 0.00 -0.01 15 6 0.02 -0.01 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 16 1 -0.16 0.19 0.07 0.18 -0.21 -0.07 -0.01 0.01 0.00 17 1 0.00 -0.11 0.09 0.00 0.12 -0.10 0.00 -0.02 0.01 18 1 -0.13 0.06 -0.20 0.14 -0.06 0.21 -0.02 -0.01 0.00 19 6 0.02 0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 20 1 0.00 0.10 0.08 0.00 -0.11 -0.09 0.01 -0.03 -0.02 21 1 -0.13 -0.18 0.05 0.15 0.19 -0.05 0.04 0.02 -0.01 22 1 -0.12 -0.04 -0.18 0.13 0.05 0.20 0.04 0.00 0.02 23 15 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.02 -0.01 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 25 1 0.00 -0.12 0.10 0.00 -0.11 0.09 0.00 -0.02 0.01 26 1 -0.18 0.21 0.07 -0.16 0.19 0.07 -0.01 0.01 0.00 27 1 -0.14 0.06 -0.21 -0.12 0.06 -0.20 -0.02 -0.01 0.00 28 6 0.02 0.01 0.00 0.02 0.01 0.00 0.00 0.00 0.00 29 1 -0.15 -0.19 0.05 -0.14 -0.18 0.05 0.04 0.02 -0.01 30 1 0.00 0.11 0.08 0.00 0.10 0.08 0.01 -0.03 -0.02 31 1 -0.13 -0.05 -0.19 -0.12 -0.04 -0.18 0.04 0.00 0.02 32 6 0.03 0.00 -0.01 0.02 0.00 -0.01 0.00 0.00 0.00 33 1 0.00 0.02 -0.18 0.00 0.02 -0.16 0.00 -0.02 -0.01 34 1 -0.18 -0.19 0.17 -0.16 -0.17 0.16 -0.03 0.00 -0.01 35 1 -0.19 0.18 0.18 -0.18 0.17 0.16 0.01 0.00 0.01 79 80 81 A A A Frequencies -- 1838.4819 1882.0270 1953.8032 Red. masses -- 13.1725 13.1949 13.1462 Frc consts -- 26.2323 27.5365 29.5673 IR Inten -- 2003.4631 0.0002 0.0000 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 6 0.01 0.11 0.09 0.02 0.31 0.27 0.02 0.31 0.27 3 8 0.00 -0.08 -0.07 -0.01 -0.21 -0.19 -0.01 -0.21 -0.18 4 6 0.01 0.11 0.09 -0.02 -0.31 -0.27 -0.02 -0.31 -0.27 5 8 0.00 -0.08 -0.07 0.01 0.21 0.19 0.01 0.21 0.18 6 6 0.01 -0.36 0.41 0.01 -0.27 0.31 -0.01 0.27 -0.31 7 8 -0.01 0.26 -0.30 -0.01 0.18 -0.21 0.01 -0.18 0.21 8 6 0.01 -0.36 0.41 -0.01 0.27 -0.31 0.01 -0.27 0.31 9 8 -0.01 0.26 -0.30 0.01 -0.18 0.21 -0.01 0.18 -0.21 10 15 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 1 -0.01 0.01 -0.03 0.00 -0.02 0.00 0.00 0.00 -0.03 13 1 -0.04 0.01 0.00 0.02 0.00 0.00 -0.01 0.00 0.01 14 1 -0.02 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.05 -0.02 -0.01 0.02 -0.02 0.00 -0.01 0.01 0.00 17 1 0.00 0.02 -0.03 0.00 0.00 -0.01 0.00 -0.03 0.02 18 1 0.02 -0.01 0.02 0.00 -0.01 0.02 0.00 0.01 -0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.03 0.02 21 1 0.02 0.00 0.00 -0.02 -0.02 0.00 -0.01 -0.01 0.00 22 1 0.00 0.01 0.02 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 23 15 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.02 -0.03 0.00 0.00 0.01 0.00 0.03 -0.02 26 1 0.05 -0.02 -0.01 -0.02 0.02 0.00 0.01 -0.01 0.00 27 1 0.02 -0.01 0.02 0.00 0.01 -0.02 0.00 -0.01 0.01 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.02 0.00 0.00 0.02 0.02 0.00 0.01 0.01 0.00 30 1 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.03 -0.02 31 1 0.00 0.01 0.02 0.01 0.01 0.02 0.01 0.01 0.01 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.01 0.01 -0.03 0.00 0.02 0.00 0.00 0.00 0.03 34 1 -0.02 -0.01 0.01 0.01 0.00 0.01 0.00 0.00 -0.01 35 1 -0.04 0.01 0.00 -0.02 0.00 0.00 0.01 0.00 -0.01 82 83 84 A A A Frequencies -- 3054.0028 3054.0614 3055.2624 Red. masses -- 1.0326 1.0326 1.0325 Frc consts -- 5.6744 5.6745 5.6785 IR Inten -- 31.0859 0.4443 24.0033 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 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 0.00 0.00 0.00 5 8 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 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.02 0.00 -0.03 0.02 0.00 0.02 0.00 0.00 0.00 12 1 0.51 0.00 -0.07 -0.39 0.00 0.05 0.02 0.00 0.00 13 1 -0.12 -0.33 0.19 0.09 0.25 -0.14 -0.01 -0.01 0.01 14 1 -0.12 0.32 0.20 0.09 -0.25 -0.16 0.00 0.01 0.01 15 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 16 1 0.02 0.00 0.07 -0.02 0.00 -0.07 -0.07 0.01 -0.21 17 1 -0.10 0.01 -0.01 0.09 -0.01 0.01 0.28 -0.03 0.02 18 1 0.02 -0.07 -0.04 -0.02 0.06 0.04 -0.07 0.18 0.11 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 20 1 -0.08 -0.01 -0.01 0.08 0.01 0.01 -0.21 -0.02 -0.02 21 1 0.02 0.00 0.06 -0.02 0.00 -0.06 0.05 0.00 0.16 22 1 0.02 0.06 -0.03 -0.02 -0.05 0.03 0.05 0.14 -0.07 23 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.02 -0.02 0.01 25 1 -0.08 0.01 -0.01 -0.12 0.01 -0.01 0.45 -0.05 0.03 26 1 0.02 0.00 0.06 0.03 0.00 0.08 -0.11 0.01 -0.34 27 1 0.02 -0.05 -0.03 0.03 -0.08 -0.05 -0.11 0.29 0.18 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 29 1 0.01 0.00 0.04 0.02 0.00 0.07 0.08 0.00 0.25 30 1 -0.06 -0.01 -0.01 -0.09 -0.01 -0.01 -0.33 -0.04 -0.03 31 1 0.02 0.04 -0.02 0.02 0.07 -0.03 0.08 0.22 -0.12 32 6 -0.02 0.00 -0.02 -0.02 0.00 -0.03 0.00 0.00 0.00 33 1 0.40 0.00 -0.05 0.50 0.00 -0.06 0.04 0.00 0.00 34 1 -0.10 0.25 0.16 -0.12 0.32 0.20 -0.01 0.02 0.01 35 1 -0.10 -0.26 0.15 -0.12 -0.33 0.18 -0.01 -0.03 0.02 85 86 87 A A A Frequencies -- 3055.2980 3055.8607 3056.1286 Red. masses -- 1.0325 1.0326 1.0325 Frc consts -- 5.6785 5.6811 5.6817 IR Inten -- 1.2353 74.0385 0.0023 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 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 0.00 0.00 0.00 5 8 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 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 12 1 0.03 0.00 0.00 0.11 0.00 -0.01 0.13 0.00 -0.02 13 1 -0.01 -0.02 0.01 -0.03 -0.07 0.04 -0.03 -0.09 0.05 14 1 -0.01 0.02 0.01 -0.03 0.07 0.04 -0.03 0.08 0.05 15 6 -0.02 -0.02 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.01 16 1 -0.10 0.01 -0.32 -0.06 0.01 -0.20 -0.07 0.01 -0.21 17 1 0.43 -0.05 0.03 0.27 -0.03 0.02 0.28 -0.03 0.02 18 1 -0.11 0.28 0.17 -0.07 0.18 0.11 -0.07 0.19 0.11 19 6 0.02 -0.02 -0.01 -0.02 0.02 0.01 -0.02 0.02 0.01 20 1 -0.36 -0.04 -0.03 0.36 0.04 0.03 0.35 0.04 0.03 21 1 0.09 0.00 0.27 -0.09 0.00 -0.28 -0.08 0.00 -0.26 22 1 0.09 0.24 -0.13 -0.09 -0.25 0.13 -0.09 -0.24 0.12 23 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.01 25 1 -0.27 0.03 -0.02 0.26 -0.03 0.02 -0.27 0.03 -0.02 26 1 0.06 -0.01 0.20 -0.06 0.01 -0.19 0.06 -0.01 0.20 27 1 0.07 -0.18 -0.11 -0.06 0.17 0.10 0.07 -0.18 -0.11 28 6 -0.01 0.01 0.01 -0.02 0.02 0.01 0.02 -0.02 -0.01 29 1 -0.05 0.00 -0.17 -0.09 0.00 -0.28 0.08 0.00 0.27 30 1 0.22 0.03 0.02 0.37 0.04 0.03 -0.35 -0.04 -0.03 31 1 -0.05 -0.15 0.08 -0.09 -0.25 0.13 0.09 0.24 -0.13 32 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 33 1 -0.02 0.00 0.00 0.11 0.00 -0.01 -0.13 0.00 0.02 34 1 0.01 -0.01 -0.01 -0.03 0.07 0.05 0.03 -0.09 -0.05 35 1 0.01 0.02 -0.01 -0.03 -0.07 0.04 0.03 0.09 -0.05 88 89 90 A A A Frequencies -- 3157.9654 3157.9925 3159.1179 Red. masses -- 1.1019 1.1020 1.1020 Frc consts -- 6.4747 6.4750 6.4798 IR Inten -- 3.6628 0.0592 1.7738 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 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 0.00 0.00 0.00 5 8 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 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.06 0.00 0.03 -0.04 0.00 0.02 0.00 0.00 0.00 12 1 0.52 0.00 -0.05 0.40 0.00 -0.04 0.02 0.00 0.00 13 1 0.08 0.29 -0.16 0.06 0.22 -0.12 0.01 0.02 -0.01 14 1 0.09 -0.29 -0.18 0.07 -0.22 -0.14 0.00 -0.01 -0.01 15 6 0.02 -0.01 0.00 0.02 -0.01 0.00 -0.03 0.01 -0.01 16 1 -0.03 0.00 -0.11 -0.02 0.00 -0.08 0.04 0.00 0.14 17 1 -0.20 0.02 -0.01 -0.15 0.01 -0.01 0.24 -0.02 0.01 18 1 -0.04 0.12 0.07 -0.03 0.09 0.05 0.04 -0.14 -0.08 19 6 0.02 0.01 0.00 0.01 0.01 0.00 0.03 0.01 0.01 20 1 -0.15 -0.01 -0.01 -0.12 -0.01 -0.01 -0.23 -0.02 -0.01 21 1 -0.02 0.00 -0.09 -0.02 0.00 -0.07 -0.04 0.00 -0.14 22 1 -0.03 -0.09 0.05 -0.02 -0.07 0.04 -0.04 -0.13 0.07 23 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.02 -0.01 0.00 -0.02 0.01 0.00 -0.05 0.03 -0.01 25 1 -0.16 0.01 -0.01 0.20 -0.02 0.01 0.47 -0.04 0.03 26 1 -0.02 0.00 -0.09 0.03 0.00 0.11 0.07 -0.01 0.28 27 1 -0.03 0.10 0.06 0.04 -0.12 -0.07 0.08 -0.27 -0.16 28 6 0.01 0.01 0.00 -0.02 -0.01 0.00 0.05 0.02 0.01 29 1 -0.02 0.00 -0.07 0.02 0.00 0.09 -0.07 0.00 -0.28 30 1 -0.11 -0.01 -0.01 0.15 0.01 0.01 -0.44 -0.04 -0.03 31 1 -0.02 -0.07 0.04 0.03 0.09 -0.05 -0.07 -0.25 0.13 32 6 -0.04 0.00 0.02 0.06 0.00 -0.03 -0.01 0.00 0.00 33 1 0.39 0.00 -0.04 -0.52 0.00 0.05 0.06 0.00 -0.01 34 1 0.07 -0.22 -0.14 -0.09 0.29 0.18 0.01 -0.02 -0.01 35 1 0.06 0.22 -0.12 -0.08 -0.29 0.16 0.01 0.04 -0.02 91 92 93 A A A Frequencies -- 3159.1420 3161.5789 3161.6270 Red. masses -- 1.1020 1.1011 1.1010 Frc consts -- 6.4801 6.4848 6.4842 IR Inten -- 0.1486 98.1046 0.0282 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 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 0.00 0.00 0.00 5 8 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 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.02 0.00 0.01 -0.02 0.00 0.01 12 1 0.04 0.00 0.00 0.22 0.00 -0.02 0.21 0.00 -0.02 13 1 0.01 0.03 -0.02 0.04 0.12 -0.07 0.03 0.12 -0.06 14 1 0.00 -0.02 -0.01 0.04 -0.12 -0.08 0.04 -0.12 -0.07 15 6 -0.05 0.03 -0.01 -0.03 0.02 -0.01 -0.03 0.02 -0.01 16 1 0.07 -0.01 0.28 0.04 -0.01 0.18 0.04 -0.01 0.17 17 1 0.47 -0.04 0.03 0.31 -0.03 0.02 0.30 -0.03 0.02 18 1 0.08 -0.27 -0.16 0.06 -0.19 -0.11 0.05 -0.18 -0.11 19 6 0.05 0.02 0.01 -0.04 -0.02 -0.01 -0.04 -0.02 -0.01 20 1 -0.45 -0.04 -0.03 0.36 0.03 0.02 0.35 0.03 0.02 21 1 -0.07 0.00 -0.28 0.05 0.00 0.22 0.05 0.00 0.21 22 1 -0.07 -0.25 0.13 0.06 0.20 -0.11 0.06 0.19 -0.10 23 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.03 -0.01 0.01 -0.03 0.02 -0.01 0.03 -0.02 0.01 25 1 -0.24 0.02 -0.01 0.30 -0.02 0.02 -0.31 0.03 -0.02 26 1 -0.04 0.01 -0.14 0.04 -0.01 0.17 -0.04 0.01 -0.18 27 1 -0.04 0.14 0.08 0.05 -0.18 -0.11 -0.06 0.18 0.11 28 6 -0.02 -0.01 -0.01 -0.04 -0.02 -0.01 0.04 0.02 0.01 29 1 0.04 0.00 0.14 0.05 0.00 0.22 -0.06 0.00 -0.22 30 1 0.23 0.02 0.01 0.35 0.03 0.02 -0.36 -0.03 -0.02 31 1 0.04 0.13 -0.07 0.06 0.19 -0.10 -0.06 -0.20 0.11 32 6 0.00 0.00 0.00 -0.02 0.00 0.01 0.02 0.00 -0.01 33 1 -0.03 0.00 0.00 0.22 0.00 -0.02 -0.22 0.00 0.02 34 1 0.00 0.01 0.01 0.04 -0.12 -0.07 -0.04 0.12 0.08 35 1 -0.01 -0.02 0.01 0.03 0.12 -0.07 -0.04 -0.12 0.07 94 95 96 A A A Frequencies -- 3171.4771 3171.4855 3172.9570 Red. masses -- 1.1014 1.1014 1.1016 Frc consts -- 6.5273 6.5273 6.5341 IR Inten -- 0.0605 0.0997 3.2700 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 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 0.00 0.00 0.00 5 8 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 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.01 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 12 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 13 1 0.02 0.05 -0.03 0.13 0.36 -0.22 0.06 0.15 -0.09 14 1 -0.02 0.05 0.03 -0.13 0.34 0.23 -0.05 0.14 0.10 15 6 0.00 0.00 0.01 0.00 0.02 0.04 0.00 0.00 0.00 16 1 -0.02 0.00 -0.05 -0.11 0.03 -0.35 0.01 0.00 0.02 17 1 0.00 0.00 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 18 1 0.01 -0.04 -0.02 0.10 -0.28 -0.15 -0.01 0.02 0.01 19 6 0.00 0.00 -0.01 0.00 0.03 -0.05 0.00 -0.01 0.02 20 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 21 1 0.02 0.00 0.06 0.12 0.01 0.40 -0.05 0.00 -0.17 22 1 -0.02 -0.05 0.03 -0.12 -0.35 0.17 0.05 0.15 -0.07 23 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 -0.02 -0.04 0.00 0.00 0.01 0.00 0.00 0.00 25 1 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.11 -0.03 0.35 -0.02 0.00 -0.05 -0.01 0.00 -0.03 27 1 -0.10 0.28 0.15 0.01 -0.04 -0.02 0.01 -0.04 -0.02 28 6 0.00 -0.03 0.05 0.00 0.00 -0.01 0.00 0.03 -0.05 29 1 -0.12 -0.01 -0.40 0.02 0.00 0.06 0.13 0.01 0.43 30 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 31 1 0.12 0.36 -0.17 -0.02 -0.05 0.02 -0.13 -0.40 0.19 32 6 0.00 0.06 0.00 0.00 -0.01 0.00 0.00 0.06 0.00 33 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 34 1 0.13 -0.34 -0.23 -0.02 0.05 0.03 0.14 -0.36 -0.25 35 1 -0.13 -0.36 0.22 0.02 0.05 -0.03 -0.14 -0.39 0.24 97 98 99 A A A Frequencies -- 3172.9603 3173.1619 3173.1660 Red. masses -- 1.1016 1.1015 1.1015 Frc consts -- 6.5341 6.5345 6.5345 IR Inten -- 16.7885 8.6781 11.3697 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 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 0.00 0.00 0.00 5 8 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 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.06 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 12 1 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 0.14 0.39 -0.24 0.06 0.17 -0.11 0.01 0.01 -0.01 14 1 -0.14 0.36 0.25 -0.07 0.18 0.12 -0.01 0.02 0.01 15 6 0.00 0.00 0.00 0.00 -0.04 -0.07 0.00 0.00 0.00 16 1 0.01 0.00 0.03 0.18 -0.05 0.60 0.01 0.00 0.04 17 1 0.00 0.00 0.00 0.03 -0.01 -0.02 0.00 0.00 0.00 18 1 -0.01 0.04 0.02 -0.17 0.49 0.26 -0.01 0.03 0.02 19 6 0.00 -0.03 0.05 0.00 0.02 -0.03 0.00 0.00 0.00 20 1 0.00 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 21 1 -0.13 -0.01 -0.44 0.08 0.01 0.28 0.00 0.00 0.02 22 1 0.14 0.40 -0.19 -0.08 -0.23 0.11 0.00 -0.01 0.01 23 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.07 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 -0.02 26 1 0.00 0.00 0.01 -0.01 0.00 -0.04 0.18 -0.05 0.60 27 1 0.00 0.01 0.01 0.01 -0.03 -0.02 -0.17 0.49 0.26 28 6 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 -0.03 29 1 -0.05 0.00 -0.17 -0.01 0.00 -0.02 0.08 0.01 0.27 30 1 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.01 -0.01 31 1 0.05 0.16 -0.07 0.01 0.02 -0.01 -0.08 -0.23 0.11 32 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 33 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 34 1 -0.05 0.14 0.10 0.00 -0.01 -0.01 -0.07 0.18 0.12 35 1 0.05 0.15 -0.09 0.00 -0.01 0.01 0.06 0.17 -0.11 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 42 and mass 97.90550 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 15 and mass 30.97376 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 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 15 and mass 30.97376 Atom 24 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 6 and mass 12.00000 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 -- 4109.069487379.885717383.62227 X 1.00000 -0.00060 -0.00196 Y 0.00067 0.99923 0.03911 Z 0.00194 -0.03911 0.99923 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02108 0.01174 0.01173 Rotational constants (GHZ): 0.43921 0.24455 0.24442 2 imaginary frequencies ignored. Zero-point vibrational energy 692167.9 (Joules/Mol) 165.43211 (Kcal/Mol) Warning -- explicit consideration of 38 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 64.84 69.73 71.09 105.24 106.48 (Kelvin) 112.47 115.30 116.27 124.62 203.37 211.94 212.90 222.02 222.51 250.29 257.89 263.17 273.08 281.36 286.65 300.00 351.51 354.34 360.29 362.31 456.52 461.40 503.31 615.95 616.38 616.91 616.99 618.87 628.42 717.53 799.36 848.82 849.24 913.87 915.65 947.33 1001.25 1001.99 1002.87 1003.66 1239.28 1239.45 1316.73 1318.70 1322.57 1324.53 1453.36 1453.63 1454.30 1454.54 1464.27 1476.36 1964.04 1964.40 1965.08 1965.48 1999.47 1999.57 2133.12 2133.17 2147.65 2148.11 2150.97 2151.70 2155.61 2155.75 2156.44 2156.54 2175.31 2175.47 2645.00 2645.16 2707.81 2811.08 4394.02 4394.11 4395.84 4395.89 4396.70 4397.08 4543.60 4543.64 4545.26 4545.30 4548.80 4548.87 4563.04 4563.05 4565.17 4565.18 4565.47 4565.47 Zero-point correction= 0.263633 (Hartree/Particle) Thermal correction to Energy= 0.287963 Thermal correction to Enthalpy= 0.288908 Thermal correction to Gibbs Free Energy= 0.209685 Sum of electronic and zero-point Energies= -773.093692 Sum of electronic and thermal Energies= -773.069361 Sum of electronic and thermal Enthalpies= -773.068417 Sum of electronic and thermal Free Energies= -773.147640 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 180.700 84.031 166.738 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.553 Rotational 0.889 2.981 33.770 Vibrational 178.922 78.069 89.415 Vibration 1 0.595 1.979 5.023 Vibration 2 0.595 1.978 4.879 Vibration 3 0.595 1.978 4.841 Vibration 4 0.599 1.967 4.067 Vibration 5 0.599 1.966 4.044 Vibration 6 0.599 1.964 3.936 Vibration 7 0.600 1.963 3.888 Vibration 8 0.600 1.962 3.871 Vibration 9 0.601 1.959 3.735 Vibration 10 0.615 1.912 2.786 Vibration 11 0.617 1.906 2.707 Vibration 12 0.617 1.905 2.698 Vibration 13 0.620 1.898 2.618 Vibration 14 0.620 1.897 2.614 Vibration 15 0.627 1.875 2.392 Vibration 16 0.629 1.868 2.336 Vibration 17 0.630 1.863 2.298 Vibration 18 0.633 1.854 2.230 Vibration 19 0.636 1.846 2.175 Vibration 20 0.637 1.841 2.140 Vibration 21 0.642 1.828 2.057 Vibration 22 0.660 1.772 1.771 Vibration 23 0.661 1.769 1.757 Vibration 24 0.663 1.762 1.728 Vibration 25 0.664 1.760 1.718 Vibration 26 0.704 1.641 1.324 Vibration 27 0.706 1.634 1.307 Vibration 28 0.727 1.576 1.167 Vibration 29 0.790 1.409 0.865 Vibration 30 0.790 1.408 0.864 Vibration 31 0.790 1.408 0.863 Vibration 32 0.790 1.407 0.862 Vibration 33 0.791 1.405 0.858 Vibration 34 0.797 1.390 0.837 Vibration 35 0.854 1.253 0.661 Vibration 36 0.911 1.127 0.533 Vibration 37 0.947 1.053 0.467 Vibration 38 0.948 1.053 0.467 Q Log10(Q) Ln(Q) Total Bot 0.356323D-96 -96.448156 -222.080087 Total V=0 0.652050D+25 24.814281 57.136994 Vib (Bot) 0.245751-111 -111.609504 -256.990381 Vib (Bot) 1 0.458923D+01 0.661739 1.523711 Vib (Bot) 2 0.426577D+01 0.629998 1.450623 Vib (Bot) 3 0.418396D+01 0.621587 1.431258 Vib (Bot) 4 0.281830D+01 0.449987 1.036133 Vib (Bot) 5 0.278534D+01 0.444878 1.024370 Vib (Bot) 6 0.263538D+01 0.420843 0.969027 Vib (Bot) 7 0.256984D+01 0.409906 0.943843 Vib (Bot) 8 0.254802D+01 0.406202 0.935315 Vib (Bot) 9 0.237513D+01 0.375687 0.865052 Vib (Bot) 10 0.143802D+01 0.157764 0.363265 Vib (Bot) 11 0.137757D+01 0.139114 0.320323 Vib (Bot) 12 0.137111D+01 0.137074 0.315624 Vib (Bot) 13 0.131237D+01 0.118055 0.271832 Vib (Bot) 14 0.130936D+01 0.117060 0.269540 Vib (Bot) 15 0.115693D+01 0.063306 0.145767 Vib (Bot) 16 0.112085D+01 0.049549 0.114091 Vib (Bot) 17 0.109694D+01 0.040183 0.092525 Vib (Bot) 18 0.105456D+01 0.023071 0.053123 Vib (Bot) 19 0.102137D+01 0.009184 0.021146 Vib (Bot) 20 0.100110D+01 0.000476 0.001096 Vib (Bot) 21 0.953123D+00 -0.020851 -0.048011 Vib (Bot) 22 0.800994D+00 -0.096371 -0.221902 Vib (Bot) 23 0.793871D+00 -0.100250 -0.230835 Vib (Bot) 24 0.779241D+00 -0.108328 -0.249435 Vib (Bot) 25 0.774370D+00 -0.111051 -0.255705 Vib (Bot) 26 0.593405D+00 -0.226649 -0.521878 Vib (Bot) 27 0.585947D+00 -0.232142 -0.534526 Vib (Bot) 28 0.527475D+00 -0.277798 -0.639654 Vib (Bot) 29 0.407600D+00 -0.389766 -0.897469 Vib (Bot) 30 0.407218D+00 -0.390173 -0.898407 Vib (Bot) 31 0.406749D+00 -0.390674 -0.899559 Vib (Bot) 32 0.406681D+00 -0.390746 -0.899727 Vib (Bot) 33 0.405037D+00 -0.392505 -0.903776 Vib (Bot) 34 0.396802D+00 -0.401426 -0.924318 Vib (Bot) 35 0.329936D+00 -0.481570 -1.108855 Vib (Bot) 36 0.280946D+00 -0.551377 -1.269592 Vib (Bot) 37 0.255709D+00 -0.592254 -1.363715 Vib (Bot) 38 0.255509D+00 -0.592593 -1.364497 Vib (V=0) 0.449710D+10 9.652933 22.226700 Vib (V=0) 1 0.511638D+01 0.708963 1.632448 Vib (V=0) 2 0.479497D+01 0.680786 1.567568 Vib (V=0) 3 0.471373D+01 0.673365 1.550479 Vib (V=0) 4 0.336231D+01 0.526637 1.212628 Vib (V=0) 5 0.332986D+01 0.522426 1.202931 Vib (V=0) 6 0.318239D+01 0.502754 1.157633 Vib (V=0) 7 0.311803D+01 0.493880 1.137201 Vib (V=0) 8 0.309661D+01 0.490887 1.130308 Vib (V=0) 9 0.292719D+01 0.466451 1.074042 Vib (V=0) 10 0.202246D+01 0.305880 0.704316 Vib (V=0) 11 0.196551D+01 0.293474 0.675749 Vib (V=0) 12 0.195944D+01 0.292131 0.672657 Vib (V=0) 13 0.190439D+01 0.279755 0.644161 Vib (V=0) 14 0.190158D+01 0.279115 0.642686 Vib (V=0) 15 0.176035D+01 0.245599 0.565512 Vib (V=0) 16 0.172732D+01 0.237373 0.546571 Vib (V=0) 17 0.170552D+01 0.231857 0.533870 Vib (V=0) 18 0.166709D+01 0.221959 0.511078 Vib (V=0) 19 0.163719D+01 0.214099 0.492981 Vib (V=0) 20 0.161901D+01 0.209251 0.481818 Vib (V=0) 21 0.157631D+01 0.197642 0.455087 Vib (V=0) 22 0.144424D+01 0.159640 0.367584 Vib (V=0) 23 0.143821D+01 0.157821 0.363397 Vib (V=0) 24 0.142586D+01 0.154077 0.354775 Vib (V=0) 25 0.142176D+01 0.152828 0.351898 Vib (V=0) 26 0.127597D+01 0.105840 0.243707 Vib (V=0) 27 0.127028D+01 0.103900 0.239239 Vib (V=0) 28 0.122679D+01 0.088772 0.204404 Vib (V=0) 29 0.114509D+01 0.058839 0.135481 Vib (V=0) 30 0.114485D+01 0.058747 0.135270 Vib (V=0) 31 0.114455D+01 0.058635 0.135012 Vib (V=0) 32 0.114451D+01 0.058618 0.134974 Vib (V=0) 33 0.114347D+01 0.058225 0.134069 Vib (V=0) 34 0.113832D+01 0.056264 0.129553 Vib (V=0) 35 0.109905D+01 0.041017 0.094444 Vib (V=0) 36 0.107352D+01 0.030812 0.070948 Vib (V=0) 37 0.106159D+01 0.025958 0.059771 Vib (V=0) 38 0.106150D+01 0.025921 0.059685 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.270689D+09 8.432470 19.416481 Rotational 0.535646D+07 6.728878 15.493813 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000004549 -0.000075814 0.000105883 2 6 -0.000143648 0.000045420 0.000416863 3 8 0.000042473 0.000057148 -0.000342125 4 6 0.000145672 -0.000038066 -0.000402314 5 8 -0.000043312 -0.000057579 0.000317500 6 6 0.000061024 -0.000357558 0.000102930 7 8 -0.000012129 0.000266416 -0.000041754 8 6 -0.000057789 0.000345504 -0.000118082 9 8 0.000013272 -0.000247836 0.000044755 10 15 0.000348365 0.000089949 -0.000069775 11 6 0.000007343 0.000112351 0.000061357 12 1 -0.000125797 -0.000048446 -0.000034647 13 1 0.000059266 -0.000006863 0.000018412 14 1 0.000027947 0.000041980 0.000061327 15 6 -0.000034512 -0.000195355 -0.000017163 16 1 -0.000050079 -0.000007269 0.000070541 17 1 -0.000112170 0.000074567 -0.000039446 18 1 0.000023749 -0.000012692 0.000004800 19 6 -0.000046422 -0.000007145 -0.000165936 20 1 -0.000040830 -0.000021202 0.000101128 21 1 -0.000066819 0.000043791 -0.000018786 22 1 0.000067671 0.000015209 -0.000006456 23 15 -0.000355900 0.000003531 -0.000062120 24 6 -0.000014809 0.000177561 0.000022293 25 1 0.000100291 -0.000063709 0.000036666 26 1 0.000058783 0.000005218 -0.000067788 27 1 -0.000019576 0.000005856 0.000004319 28 6 0.000096571 0.000010555 0.000182109 29 1 0.000054796 -0.000044433 0.000020807 30 1 0.000054079 0.000022047 -0.000112676 31 1 -0.000069880 -0.000022424 0.000015307 32 6 -0.000008899 -0.000121868 -0.000048341 33 1 0.000124556 0.000045830 0.000037266 34 1 -0.000027313 -0.000036497 -0.000056642 35 1 -0.000060520 0.000001821 -0.000020212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000416863 RMS 0.000125172 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Mo 2 C 1 0.000075( 1) 3 O 2 -0.000342( 2) 1 -0.000098( 35) 4 C 1 0.000085( 3) 2 -0.000294( 36) 3 0.000760( 68) 0 5 O 4 -0.000317( 4) 1 -0.000103( 37) 2 0.000760( 69) 0 6 C 1 0.000095( 5) 4 0.000057( 38) 5 -0.000761( 70) 0 7 O 6 -0.000267( 6) 1 0.000008( 39) 4 -0.000362( 71) 0 8 C 1 0.000101( 7) 6 -0.000701( 40) 7 0.000362( 72) 0 9 O 8 -0.000248( 8) 1 0.000000( 41) 6 0.000362( 73) 0 10 P 1 0.000064( 9) 8 0.000480( 42) 9 -0.000271( 74) 0 11 C 10 0.000123( 10) 1 -0.000027( 43) 8 -0.000005( 75) 0 12 H 11 -0.000126( 11) 10 -0.000123( 44) 1 0.000000( 76) 0 13 H 11 -0.000034( 12) 10 0.000083( 45) 1 -0.000067( 77) 0 14 H 11 0.000043( 13) 10 0.000136( 46) 1 0.000022( 78) 0 15 C 10 0.000028( 14) 1 -0.000587( 47) 8 -0.000024( 79) 0 16 H 15 -0.000027( 15) 10 0.000027( 48) 1 -0.000160( 80) 0 17 H 15 -0.000096( 16) 10 -0.000212( 49) 1 -0.000006( 81) 0 18 H 15 0.000001( 17) 10 0.000052( 50) 1 -0.000020( 82) 0 19 C 10 0.000043( 18) 1 -0.000166( 51) 8 0.000155( 83) 0 20 H 19 -0.000028( 19) 10 -0.000224( 52) 1 0.000000( 84) 0 21 H 19 -0.000008( 20) 10 -0.000008( 53) 1 0.000158( 85) 0 22 H 19 -0.000009( 21) 10 0.000094( 54) 1 0.000102( 86) 0 23 P 1 0.000070( 22) 8 -0.000611( 55) 9 -0.000091( 87) 0 24 C 23 0.000036( 23) 1 -0.000453( 56) 8 -0.000006( 88) 0 25 H 24 -0.000086( 24) 23 -0.000185( 57) 1 0.000009( 89) 0 26 H 24 -0.000025( 25) 23 0.000010( 58) 1 0.000169( 90) 0 27 H 24 -0.000008( 26) 23 0.000036( 59) 1 0.000016( 91) 0 28 C 23 0.000033( 27) 1 -0.000297( 60) 8 -0.000165( 92) 0 29 H 28 -0.000009( 28) 23 0.000009( 61) 1 -0.000141( 93) 0 30 H 28 -0.000039( 29) 23 -0.000251( 62) 1 0.000004( 94) 0 31 H 28 -0.000001( 30) 23 0.000110( 63) 1 -0.000104( 95) 0 32 C 23 0.000122( 31) 1 -0.000011( 64) 8 0.000053( 96) 0 33 H 32 -0.000125( 32) 23 -0.000122( 65) 1 -0.000007( 97) 0 34 H 32 0.000040( 33) 23 0.000123( 66) 1 -0.000025( 98) 0 35 H 32 -0.000030( 34) 23 0.000092( 67) 1 0.000068( 99) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000760508 RMS 0.000225760 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 --- -3.40686 -0.60748 -0.00059 -0.00040 0.00000 Eigenvalues --- 0.00000 0.00000 0.00000 0.00000 0.00299 Eigenvalues --- 0.00304 0.00438 0.00439 0.00489 0.00502 Eigenvalues --- 0.06572 0.07278 0.07728 0.08043 0.08314 Eigenvalues --- 0.08414 0.08532 0.09537 0.09682 0.09696 Eigenvalues --- 0.10039 0.10062 0.10102 0.10131 0.10454 Eigenvalues --- 0.10527 0.11332 0.11364 0.11456 0.11744 Eigenvalues --- 0.12489 0.12610 0.12653 0.13534 0.14991 Eigenvalues --- 0.15086 0.15299 0.15306 0.15323 0.15348 Eigenvalues --- 0.19939 0.20552 0.21094 0.28062 0.28088 Eigenvalues --- 0.28117 0.28134 0.28727 0.29022 0.29190 Eigenvalues --- 0.29333 0.29355 0.29394 0.29943 0.30137 Eigenvalues --- 0.30192 0.30196 0.30376 0.30610 0.30760 Eigenvalues --- 0.30821 0.32272 0.32633 0.35602 0.35606 Eigenvalues --- 0.35683 0.35686 0.35689 0.35691 0.35933 Eigenvalues --- 0.35938 0.36042 0.36047 0.36054 0.36056 Eigenvalues --- 0.36117 0.36129 0.36148 0.36150 0.36220 Eigenvalues --- 0.36234 0.42552 0.43924 0.43991 0.44704 Eigenvalues --- 0.45031 0.49149 0.50613 0.89945 0.90023 Eigenvalues --- 0.90040 0.94748 1.69239 853.24213 Eigenvalue 1 out of range, new value = 3.406864 Eigenvector: 1 B1 0.00122 B2 -0.00015 B3 -0.00059 B4 0.00032 B5 0.00028 B6 0.00082 B7 -0.00024 B8 -0.00055 B9 -0.00306 B10 -0.00023 B11 0.00020 B12 -0.00004 B13 0.00024 B14 0.00020 B15 0.00019 B16 -0.00007 B17 0.00013 B18 -0.00029 B19 0.00026 B20 -0.00012 B21 -0.00007 B22 0.00255 B23 0.00039 B24 -0.00052 B25 -0.00002 B26 0.00007 B27 -0.00009 B28 0.00000 B29 0.00006 B30 0.00000 B31 -0.00028 B32 -0.00011 B33 0.00009 B34 -0.00022 A1 0.00122 A2 0.13461 A3 -0.01087 A4 -0.05389 A5 -0.04700 A6 0.98588 A7 0.03838 A8 0.03326 A9 -0.00270 A10 0.00100 A11 -0.00072 A12 -0.00002 A13 -0.00525 A14 -0.00141 A15 0.00104 A16 -0.00037 A17 0.00444 A18 -0.00002 A19 -0.00076 A20 0.00035 A21 -0.02828 A22 -0.00099 A23 -0.00002 A24 0.00005 A25 0.00062 A26 -0.00007 A27 -0.00058 A28 -0.00021 A29 0.00065 A30 -0.00046 A31 0.00008 A32 0.00013 A33 0.00083 D1 0.01915 D2 0.01914 D3 -0.01906 D4 0.00458 D5 -0.00469 D6 -0.00466 D7 0.00702 D8 0.00134 D9 -0.00029 D10 -0.00001 D11 0.00007 D12 0.00031 D13 -0.00043 D14 0.00006 D15 -0.00005 D16 -0.00113 D17 -0.00005 D18 -0.00049 D19 0.00037 D20 -0.00244 D21 -0.00122 D22 0.00022 D23 -0.00020 D24 0.00024 D25 0.00133 D26 0.00026 D27 0.00004 D28 -0.00012 D29 -0.00177 D30 -0.00002 D31 -0.00014 D32 0.00035 Eigenvalue 2 out of range, new value = 0.607481 Eigenvector: 1 B1 0.00076 B2 0.00018 B3 -0.00075 B4 -0.00065 B5 -0.00143 B6 0.00085 B7 -0.00103 B8 0.00008 B9 0.01092 B10 0.00016 B11 0.00049 B12 0.00195 B13 -0.00116 B14 -0.00402 B15 -0.00041 B16 -0.00022 B17 -0.00181 B18 0.00414 B19 -0.00164 B20 -0.00084 B21 0.00193 B22 -0.00570 B23 -0.00406 B24 0.00016 B25 -0.00008 B26 -0.00164 B27 0.00315 B28 -0.00018 B29 -0.00044 B30 0.00190 B31 0.00001 B32 0.00159 B33 -0.00109 B34 0.00180 A1 -0.02792 A2 0.68779 A3 -0.01304 A4 -0.01285 A5 0.01491 A6 -0.06165 A7 -0.01966 A8 -0.10595 A9 -0.01196 A10 0.00580 A11 -0.00199 A12 0.00075 A13 0.03422 A14 -0.00241 A15 -0.00539 A16 0.00168 A17 -0.02558 A18 0.00056 A19 0.00630 A20 0.00133 A21 0.15222 A22 0.03779 A23 -0.00392 A24 -0.00251 A25 0.00043 A26 -0.03316 A27 0.00237 A28 0.00411 A29 -0.00227 A30 -0.01130 A31 0.00847 A32 -0.00323 A33 -0.00282 D1 -0.34519 D2 -0.34561 D3 0.34644 D4 -0.18536 D5 0.18538 D6 0.18538 D7 -0.09533 D8 -0.02837 D9 0.00551 D10 -0.00057 D11 -0.00074 D12 0.01522 D13 0.00210 D14 -0.00508 D15 -0.00363 D16 0.01960 D17 -0.00336 D18 0.00240 D19 -0.00086 D20 -0.09002 D21 -0.01761 D22 0.00528 D23 -0.00167 D24 0.00395 D25 -0.01907 D26 -0.00270 D27 0.00298 D28 0.00202 D29 0.02629 D30 -0.00560 D31 0.00362 D32 -0.00071 Eigenvalue 3 out of range, new value = 0.000589 Eigenvector: 1 B1 0.00022 B2 -0.00068 B3 -0.00048 B4 0.00073 B5 0.00441 B6 -0.00167 B7 -0.00430 B8 0.00167 B9 -0.00049 B10 0.00193 B11 0.00002 B12 0.00032 B13 -0.00037 B14 0.00005 B15 0.00009 B16 0.00093 B17 0.00019 B18 -0.00173 B19 -0.00085 B20 -0.00121 B21 0.00081 B22 0.00017 B23 -0.00006 B24 -0.00054 B25 -0.00004 B26 -0.00010 B27 0.00090 B28 0.00075 B29 0.00047 B30 -0.00050 B31 -0.00113 B32 -0.00004 B33 0.00023 B34 -0.00023 A1 -0.00394 A2 0.00158 A3 0.00188 A4 -0.00148 A5 -0.00342 A6 0.00043 A7 0.00033 A8 -0.02708 A9 -0.01820 A10 0.00007 A11 0.00893 A12 -0.00739 A13 0.03334 A14 0.00569 A15 -0.00113 A16 -0.00313 A17 -0.01607 A18 0.00025 A19 0.00748 A20 -0.00938 A21 -0.01481 A22 -0.02318 A23 0.00118 A24 -0.00363 A25 0.00159 A26 0.01146 A27 -0.00486 A28 0.00005 A29 0.00567 A30 0.01164 A31 -0.00018 A32 0.00387 A33 -0.00463 D1 0.00300 D2 0.00290 D3 -0.00125 D4 -0.00011 D5 0.00018 D6 0.00026 D7 -0.00829 D8 0.47992 D9 0.00578 D10 0.01127 D11 0.01114 D12 0.47921 D13 -0.00257 D14 0.00106 D15 -0.00124 D16 0.50981 D17 0.02772 D18 0.03481 D19 0.03423 D20 0.00710 D21 0.29490 D22 -0.00421 D23 -0.00613 D24 -0.00565 D25 0.31395 D26 0.02038 D27 0.01597 D28 0.02009 D29 0.29278 D30 0.00496 D31 0.00752 D32 0.00776 Eigenvalue 4 out of range, new value = 0.000396 Eigenvector: 1 B1 0.00059 B2 -0.00027 B3 0.00042 B4 0.00006 B5 0.00070 B6 -0.00036 B7 -0.00122 B8 0.00041 B9 0.00123 B10 -0.00162 B11 0.00007 B12 -0.00011 B13 0.00018 B14 0.00020 B15 -0.00005 B16 -0.00065 B17 -0.00013 B18 0.00130 B19 0.00053 B20 0.00073 B21 -0.00047 B22 0.00060 B23 0.00031 B24 -0.00101 B25 -0.00006 B26 -0.00018 B27 0.00183 B28 0.00123 B29 0.00081 B30 -0.00078 B31 -0.00248 B32 0.00006 B33 0.00031 B34 -0.00024 A1 0.00228 A2 0.00335 A3 0.00343 A4 0.00439 A5 0.00565 A6 -0.00015 A7 0.00592 A8 0.02109 A9 0.01050 A10 0.00079 A11 -0.00677 A12 0.00498 A13 -0.01408 A14 -0.00365 A15 -0.00008 A16 0.00286 A17 0.00437 A18 -0.00012 A19 -0.00433 A20 0.00583 A21 -0.03010 A22 -0.02728 A23 0.00067 A24 -0.00614 A25 0.00406 A26 0.00997 A27 -0.00768 A28 0.00022 A29 0.00936 A30 0.01776 A31 0.00094 A32 0.00701 A33 -0.00958 D1 -0.00739 D2 -0.00979 D3 0.02168 D4 -0.00411 D5 0.00047 D6 0.00017 D7 -0.00013 D8 -0.29786 D9 0.00167 D10 -0.00230 D11 -0.00268 D12 -0.29090 D13 -0.01044 D14 -0.01368 D15 -0.01197 D16 -0.31039 D17 -0.02579 D18 -0.02995 D19 -0.02979 D20 0.00329 D21 0.47570 D22 0.01357 D23 0.00889 D24 0.01083 D25 0.50759 D26 0.04753 D27 0.04060 D28 0.04741 D29 0.48245 D30 0.00001 D31 0.00587 D32 0.00550 Eigenvalue 5 out of range, new value = 0.000000 Eigenvector: 1 B1 0.00000 B2 0.00000 B3 0.00000 B4 0.00000 B5 0.00000 B6 0.00000 B7 0.00000 B8 0.00000 B9 0.00000 B10 0.00000 B11 0.00000 B12 0.00000 B13 0.00000 B14 0.00000 B15 0.00000 B16 0.00000 B17 0.00000 B18 0.00000 B19 0.00000 B20 0.00000 B21 0.00000 B22 0.00000 B23 0.00000 B24 0.00000 B25 0.00000 B26 0.00000 B27 0.00000 B28 0.00000 B29 0.00000 B30 0.00000 B31 0.00000 B32 0.00000 B33 0.00000 B34 0.00000 A1 0.00001 A2 0.00000 A3 0.00001 A4 0.00003 A5 0.00004 A6 -0.00001 A7 -0.00005 A8 0.00003 A9 0.00001 A10 0.00000 A11 0.00000 A12 0.00000 A13 0.00000 A14 0.00000 A15 0.00000 A16 0.00000 A17 0.00000 A18 0.00000 A19 0.00000 A20 0.00000 A21 -0.00003 A22 0.00000 A23 0.00000 A24 0.00000 A25 0.00000 A26 0.00000 A27 0.00000 A28 0.00000 A29 0.00000 A30 0.00001 A31 0.00000 A32 0.00000 A33 0.00000 D1 0.01075 D2 -0.01040 D3 0.00033 D4 0.04919 D5 -0.66410 D6 0.74457 D7 0.03126 D8 -0.00010 D9 0.00001 D10 0.00000 D11 0.00000 D12 -0.00009 D13 -0.00001 D14 -0.00001 D15 -0.00001 D16 -0.00010 D17 -0.00001 D18 -0.00001 D19 -0.00001 D20 0.03127 D21 0.00011 D22 0.00001 D23 0.00001 D24 0.00001 D25 0.00012 D26 0.00001 D27 0.00001 D28 0.00001 D29 0.00011 D30 -0.00001 D31 -0.00001 D32 -0.00001 Quadratic step=1.013D+04 exceeds max=3.000D-01 adjusted using Lamda=-5.559D-06. Angle between NR and scaled steps= 76.15 degrees. Angle between quadratic step and forces= 85.89 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 3.83308 0.00007 0.00000 0.00018 0.00018 3.83326 B2 2.24874 -0.00034 0.00000 -0.00029 -0.00029 2.24845 B3 3.83293 0.00008 0.00000 0.00034 0.00034 3.83327 B4 2.24874 -0.00032 0.00000 -0.00031 -0.00031 2.24843 B5 3.83285 0.00009 0.00000 0.00037 0.00037 3.83322 B6 2.24864 -0.00027 0.00000 -0.00023 -0.00023 2.24841 B7 3.83272 0.00010 0.00000 0.00060 0.00060 3.83332 B8 2.24864 -0.00025 0.00000 -0.00028 -0.00028 2.24836 B9 4.85849 0.00006 0.00000 0.00079 0.00079 4.85928 B10 3.57127 0.00012 0.00000 0.00097 0.00097 3.57224 B11 2.07247 -0.00013 0.00000 -0.00034 -0.00034 2.07213 B12 2.06863 -0.00003 0.00000 -0.00005 -0.00005 2.06858 B13 2.06873 0.00004 0.00000 0.00001 0.00001 2.06873 B14 3.57103 0.00003 0.00000 0.00015 0.00015 3.57118 B15 2.06848 -0.00003 0.00000 -0.00020 -0.00020 2.06828 B16 2.07245 -0.00010 0.00000 -0.00003 -0.00003 2.07242 B17 2.06882 0.00000 0.00000 0.00009 0.00009 2.06891 B18 3.57076 0.00004 0.00000 -0.00022 -0.00022 3.57054 B19 2.07236 -0.00003 0.00000 -0.00021 -0.00021 2.07214 B20 2.06852 -0.00001 0.00000 -0.00042 -0.00042 2.06810 B21 2.06870 -0.00001 0.00000 0.00020 0.00020 2.06890 B22 4.85843 0.00007 0.00000 0.00087 0.00087 4.85930 B23 3.57104 0.00004 0.00000 0.00011 0.00011 3.57115 B24 2.07244 -0.00009 0.00000 0.00001 0.00001 2.07245 B25 2.06848 -0.00003 0.00000 -0.00020 -0.00020 2.06828 B26 2.06883 -0.00001 0.00000 0.00008 0.00008 2.06891 B27 3.57074 0.00003 0.00000 -0.00021 -0.00021 3.57052 B28 2.06853 -0.00001 0.00000 -0.00047 -0.00047 2.06806 B29 2.07236 -0.00004 0.00000 -0.00024 -0.00024 2.07213 B30 2.06869 0.00000 0.00000 0.00023 0.00023 2.06892 B31 3.57126 0.00012 0.00000 0.00106 0.00106 3.57233 B32 2.07247 -0.00012 0.00000 -0.00033 -0.00033 2.07213 B33 2.06873 0.00004 0.00000 0.00000 0.00000 2.06873 B34 2.06862 -0.00003 0.00000 -0.00003 -0.00003 2.06859 A1 3.13814 -0.00010 0.00000 -0.00222 -0.00222 3.13593 A2 3.14138 -0.00029 0.00000 -0.00160 -0.00160 3.13979 A3 3.13795 -0.00010 0.00000 -0.00109 -0.00109 3.13686 A4 1.57105 0.00006 0.00000 -0.00077 -0.00077 1.57029 A5 3.13848 0.00001 0.00000 -0.00086 -0.00086 3.13761 A6 3.14149 -0.00070 0.00000 -0.00014 -0.00014 3.14135 A7 3.13846 0.00000 0.00000 -0.00085 -0.00085 3.13761 A8 1.55808 0.00048 0.00000 -0.00495 -0.00495 1.55314 A9 2.01959 -0.00003 0.00000 -0.00077 -0.00077 2.01882 A10 1.93532 -0.00012 0.00000 -0.00138 -0.00138 1.93394 A11 1.90943 0.00008 0.00000 0.00224 0.00224 1.91168 A12 1.90825 0.00014 0.00000 -0.00052 -0.00052 1.90773 A13 2.03967 -0.00059 0.00000 0.00123 0.00123 2.04090 A14 1.91095 0.00003 0.00000 0.00152 0.00152 1.91247 A15 1.93454 -0.00021 0.00000 -0.00086 -0.00086 1.93368 A16 1.90803 0.00005 0.00000 -0.00103 -0.00103 1.90701 A17 2.04933 -0.00017 0.00000 -0.00155 -0.00155 2.04778 A18 1.93445 -0.00022 0.00000 -0.00133 -0.00133 1.93313 A19 1.91036 -0.00001 0.00000 0.00189 0.00189 1.91226 A20 1.90886 0.00009 0.00000 -0.00169 -0.00169 1.90717 A21 1.58365 -0.00061 0.00000 0.00526 0.00526 1.58890 A22 2.03821 -0.00045 0.00000 0.00368 0.00368 2.04190 A23 1.93448 -0.00018 0.00000 -0.00089 -0.00089 1.93360 A24 1.91103 0.00001 0.00000 0.00167 0.00167 1.91269 A25 1.90805 0.00004 0.00000 -0.00114 -0.00114 1.90690 A26 2.05072 -0.00030 0.00000 -0.00330 -0.00330 2.04742 A27 1.91026 0.00001 0.00000 0.00227 0.00227 1.91253 A28 1.93454 -0.00025 0.00000 -0.00145 -0.00145 1.93309 A29 1.90884 0.00011 0.00000 -0.00194 -0.00194 1.90690 A30 2.01957 -0.00001 0.00000 -0.00127 -0.00127 2.01830 A31 1.93533 -0.00012 0.00000 -0.00143 -0.00143 1.93390 A32 1.90828 0.00012 0.00000 -0.00060 -0.00060 1.90768 A33 1.90940 0.00009 0.00000 0.00241 0.00241 1.91181 D1 2.72394 0.00076 0.00000 0.11799 0.11799 2.84193 D2 0.39412 0.00076 0.00000 -0.00596 -0.00596 0.38816 D3 1.62887 -0.00076 0.00000 0.10145 0.10145 1.73031 D4 -1.45823 -0.00036 0.00000 -0.01442 -0.01442 -1.47264 D5 2.43709 0.00036 0.00000 -0.00247 -0.00247 2.43462 D6 0.69026 0.00036 0.00000 -0.00536 -0.00536 0.68490 D7 -0.10368 -0.00027 0.00000 0.00851 0.00851 -0.09517 D8 0.69535 0.00000 0.00000 0.09115 0.09115 0.78650 D9 3.13804 0.00000 0.00000 -0.00362 -0.00362 3.13442 D10 -1.03849 -0.00007 0.00000 -0.00325 -0.00325 -1.04174 D11 1.03252 0.00002 0.00000 -0.00215 -0.00215 1.03037 D12 2.77573 -0.00002 0.00000 0.08911 0.08911 2.86484 D13 1.05186 -0.00016 0.00000 -0.01063 -0.01063 1.04123 D14 -3.12402 -0.00001 0.00000 -0.00894 -0.00894 -3.13296 D15 -1.01917 -0.00002 0.00000 -0.01010 -0.01010 -1.02927 D16 -1.39577 0.00015 0.00000 0.09367 0.09367 -1.30209 D17 3.12494 0.00000 0.00000 0.02800 0.02800 3.15295 D18 -1.05160 0.00016 0.00000 0.02996 0.02996 -1.02165 D19 1.01926 0.00010 0.00000 0.03035 0.03035 1.04961 D20 3.03761 -0.00009 0.00000 0.00857 0.00857 3.04618 D21 0.36874 -0.00001 0.00000 -0.10547 -0.10547 0.26327 D22 3.12223 0.00001 0.00000 0.01083 0.01083 3.13306 D23 -1.05369 0.00017 0.00000 0.01268 0.01268 -1.04100 D24 1.01743 0.00002 0.00000 0.01203 0.01203 1.02946 D25 -1.74293 -0.00016 0.00000 -0.11102 -0.11102 -1.85395 D26 1.04939 -0.00014 0.00000 -0.02957 -0.02957 1.01982 D27 -3.12709 0.00000 0.00000 -0.02747 -0.02747 -3.15456 D28 -1.02134 -0.00010 0.00000 -0.03011 -0.03011 -1.05145 D29 2.44786 0.00005 0.00000 -0.10617 -0.10617 2.34169 D30 -3.13655 -0.00001 0.00000 0.00212 0.00212 -3.13443 D31 -1.03102 -0.00003 0.00000 0.00059 0.00059 -1.03042 D32 1.03998 0.00007 0.00000 0.00171 0.00171 1.04169 Item Value Threshold Converged? Maximum Force 0.000761 0.000450 NO RMS Force 0.000226 0.000300 YES Maximum Displacement 0.117991 0.001800 NO RMS Displacement 0.030221 0.001200 NO Predicted change in Energy=-5.040382D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CH-135-52\Freq\RB3LYP\LANL2DZ\C10H18Mo1O4P2\CONDOR_JOB\16-Feb -2009\1\\# freq b3lyp/lanl2dz geom=connectivity pop=(full,nbo)\\Trans PMe3 Frequency\\0,1\Mo\C,1,B1\O,2,B2,1,A1\C,1,B3,2,A2,3,D1,0\O,4,B4,1, A3,2,D2,0\C,1,B5,4,A4,5,D3,0\O,6,B6,1,A5,4,D4,0\C,1,B7,6,A6,7,D5,0\O,8 ,B8,1,A7,6,D6,0\P,1,B9,8,A8,9,D7,0\C,10,B10,1,A9,8,D8,0\H,11,B11,10,A1 0,1,D9,0\H,11,B12,10,A11,1,D10,0\H,11,B13,10,A12,1,D11,0\C,10,B14,1,A1 3,8,D12,0\H,15,B15,10,A14,1,D13,0\H,15,B16,10,A15,1,D14,0\H,15,B17,10, A16,1,D15,0\C,10,B18,1,A17,8,D16,0\H,19,B19,10,A18,1,D17,0\H,19,B20,10 ,A19,1,D18,0\H,19,B21,10,A20,1,D19,0\P,1,B22,8,A21,9,D20,0\C,23,B23,1, A22,8,D21,0\H,24,B24,23,A23,1,D22,0\H,24,B25,23,A24,1,D23,0\H,24,B26,2 3,A25,1,D24,0\C,23,B27,1,A26,8,D25,0\H,28,B28,23,A27,1,D26,0\H,28,B29, 23,A28,1,D27,0\H,28,B30,23,A29,1,D28,0\C,23,B31,1,A30,8,D29,0\H,32,B32 ,23,A31,1,D30,0\H,32,B33,23,A32,1,D31,0\H,32,B34,23,A33,1,D32,0\\B1=2. 02837981\B2=1.18998268\B3=2.02830029\B4=1.18998234\B5=2.02825774\B6=1. 18992679\B7=2.02818844\B8=1.18992956\B9=2.5710028\B10=1.88983252\B11=1 .09670376\B12=1.09466932\B13=1.0947226\B14=1.88970566\B15=1.09459509\B 16=1.09669204\B17=1.09477468\B18=1.88956516\B19=1.09664435\B20=1.09461 521\B21=1.09470793\B22=2.57096972\B23=1.88971422\B24=1.09668846\B25=1. 09459136\B26=1.09477832\B27=1.88955288\B28=1.09461899\B29=1.09664813\B 30=1.09470369\B31=1.88983089\B32=1.0967018\B33=1.09472325\B34=1.094668 15\A1=179.80246124\A2=179.98804988\A3=179.79126303\A4=90.01461308\A5=1 79.82140063\A6=179.99417261\A7=179.8205044\A8=89.27155411\A9=115.71381 074\A10=110.88563831\A11=109.40241888\A12=109.33491425\A13=116.8643332 3\A14=109.48954032\A15=110.84073183\A16=109.32231428\A17=117.41771958\ 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OR GREEDY INTERESTS SKIN YOUR COUNTRY OF ITS BEAUTY, ITS RICHES, OR ITS ROMANCE. -- THEODORE ROOSEVELT Job cpu time: 0 days 1 hours 13 minutes 20.8 seconds. File lengths (MBytes): RWF= 201 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 03 at Mon Feb 16 20:31:30 2009.