Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124567/Gau-8358.inp" -scrdir="/scratch/webmo-13362/124567/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 8359. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 23-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ---------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT=(maxcycle=100) FREQ Geom=Connectivity ---------------------------------------------------------------- 1/6=100,14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/6=100,14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/6=100,14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Ylide ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 H 6 B8 5 A7 4 D6 0 H 5 B9 6 A8 7 D7 0 H 4 B10 5 A9 6 D8 0 H 3 B11 4 A10 5 D9 0 C 1 B12 2 A11 3 D10 0 C 13 B13 1 A12 2 D11 0 C 14 B14 13 A13 1 D12 0 C 15 B15 14 A14 13 D13 0 C 16 B16 15 A15 14 D14 0 C 17 B17 16 A16 15 D15 0 H 18 B18 17 A17 16 D16 0 H 17 B19 16 A18 15 D17 0 H 16 B20 15 A19 14 D18 0 H 15 B21 14 A20 13 D19 0 H 14 B22 13 A21 18 D20 0 C 1 B23 2 A22 3 D21 0 C 24 B24 1 A23 2 D22 0 C 25 B25 24 A24 1 D23 0 C 26 B26 25 A25 24 D24 0 C 27 B27 26 A26 25 D25 0 C 28 B28 27 A27 26 D26 0 H 29 B29 28 A28 27 D27 0 H 28 B30 27 A29 26 D28 0 H 27 B31 26 A30 25 D29 0 H 26 B32 25 A31 24 D30 0 H 25 B33 24 A32 29 D31 0 C 1 B34 2 A33 3 D32 0 C 35 B35 1 A34 2 D33 0 O 36 B36 35 A35 1 D34 0 C 37 B37 36 A36 35 D35 0 C 38 B38 37 A37 36 D36 0 H 39 B39 38 A38 37 D37 0 H 39 B40 38 A39 37 D38 0 H 39 B41 38 A40 37 D39 0 H 38 B42 39 A41 40 D40 0 H 38 B43 39 A42 40 D41 0 O 36 B44 35 A43 1 D42 0 H 35 B45 1 A44 2 D43 0 Variables: B1 1.79418 B2 1.34523 B3 1.3424 B4 1.34105 B5 1.34121 B6 1.34606 B7 1.10346 B8 1.10369 B9 1.10377 B10 1.10386 B11 1.10337 B12 1.79839 B13 1.34563 B14 1.34277 B15 1.34099 B16 1.34123 B17 1.34211 B18 1.10265 B19 1.10424 B20 1.10433 B21 1.1039 B22 1.10327 B23 1.79599 B24 1.34572 B25 1.34247 B26 1.34079 B27 1.34094 B28 1.34248 B29 1.10329 B30 1.10364 B31 1.10398 B32 1.10418 B33 1.10298 B34 1.78928 B35 1.35889 B36 1.3716 B37 1.41457 B38 1.53358 B39 1.11439 B40 1.11449 B41 1.11467 B42 1.11836 B43 1.11803 B44 1.21182 B45 1.10196 A1 121.39479 A2 120.88766 A3 120.12544 A4 119.51073 A5 118.44656 A6 121.10003 A7 119.78795 A8 120.25446 A9 119.87398 A10 118.11715 A11 108.44416 A12 121.23899 A13 120.88593 A14 120.16317 A15 119.4651 A16 120.14484 A17 117.97568 A18 119.82919 A19 120.29556 A20 120.05832 A21 121.09767 A22 112.4706 A23 120.45039 A24 121.02089 A25 120.11086 A26 119.46547 A27 120.16208 A28 118.0951 A29 119.7674 A30 120.25329 A31 120.17064 A32 121.10992 A33 109.13603 A34 124.2837 A35 120.53274 A36 117.24714 A37 108.60103 A38 110.90257 A39 111.00448 A40 110.92484 A41 110.01938 A42 109.719 A43 119.4272 A44 116.70442 D1 -179.28294 D2 0.72636 D3 0.50675 D4 -1.88672 D5 -178.11171 D6 179.16532 D7 -179.96076 D8 -179.16196 D9 -179.09326 D10 -149.99731 D11 -94.35745 D12 179.13615 D13 -0.78275 D14 -0.31451 D15 0.39528 D16 -179.22984 D17 -179.05597 D18 -179.55961 D19 179.73982 D20 -177.89547 D21 -30.12434 D22 147.75102 D23 178.81268 D24 -0.44484 D25 -0.35775 D26 0.15618 D27 -179.02792 D28 -179.3402 D29 -179.76718 D30 -179.94284 D31 -178.30248 D32 91.16606 D33 -47.04074 D34 -156.98271 D35 -178.26309 D36 177.95183 D37 179.38565 D38 -60.77695 D39 59.36216 D40 59.83523 D41 -61.08584 D42 23.89331 D43 154.8225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7942 estimate D2E/DX2 ! ! R2 R(1,13) 1.7984 estimate D2E/DX2 ! ! R3 R(1,24) 1.796 estimate D2E/DX2 ! ! R4 R(1,35) 1.7893 estimate D2E/DX2 ! ! R5 R(2,3) 1.3452 estimate D2E/DX2 ! ! R6 R(2,7) 1.3461 estimate D2E/DX2 ! ! R7 R(3,4) 1.3424 estimate D2E/DX2 ! ! R8 R(3,12) 1.1034 estimate D2E/DX2 ! ! R9 R(4,5) 1.3411 estimate D2E/DX2 ! ! R10 R(4,11) 1.1039 estimate D2E/DX2 ! ! R11 R(5,6) 1.3412 estimate D2E/DX2 ! ! R12 R(5,10) 1.1038 estimate D2E/DX2 ! ! R13 R(6,7) 1.3422 estimate D2E/DX2 ! ! R14 R(6,9) 1.1037 estimate D2E/DX2 ! ! R15 R(7,8) 1.1035 estimate D2E/DX2 ! ! R16 R(13,14) 1.3456 estimate D2E/DX2 ! ! R17 R(13,18) 1.3454 estimate D2E/DX2 ! ! R18 R(14,15) 1.3428 estimate D2E/DX2 ! ! R19 R(14,23) 1.1033 estimate D2E/DX2 ! ! R20 R(15,16) 1.341 estimate D2E/DX2 ! ! R21 R(15,22) 1.1039 estimate D2E/DX2 ! ! R22 R(16,17) 1.3412 estimate D2E/DX2 ! ! R23 R(16,21) 1.1043 estimate D2E/DX2 ! ! R24 R(17,18) 1.3421 estimate D2E/DX2 ! ! R25 R(17,20) 1.1042 estimate D2E/DX2 ! ! R26 R(18,19) 1.1027 estimate D2E/DX2 ! ! R27 R(24,25) 1.3457 estimate D2E/DX2 ! ! R28 R(24,29) 1.3456 estimate D2E/DX2 ! ! R29 R(25,26) 1.3425 estimate D2E/DX2 ! ! R30 R(25,34) 1.103 estimate D2E/DX2 ! ! R31 R(26,27) 1.3408 estimate D2E/DX2 ! ! R32 R(26,33) 1.1042 estimate D2E/DX2 ! ! R33 R(27,28) 1.3409 estimate D2E/DX2 ! ! R34 R(27,32) 1.104 estimate D2E/DX2 ! ! R35 R(28,29) 1.3425 estimate D2E/DX2 ! ! R36 R(28,31) 1.1036 estimate D2E/DX2 ! ! R37 R(29,30) 1.1033 estimate D2E/DX2 ! ! R38 R(35,36) 1.3589 estimate D2E/DX2 ! ! R39 R(35,46) 1.102 estimate D2E/DX2 ! ! R40 R(36,37) 1.3716 estimate D2E/DX2 ! ! R41 R(36,45) 1.2118 estimate D2E/DX2 ! ! R42 R(37,38) 1.4146 estimate D2E/DX2 ! ! R43 R(38,39) 1.5336 estimate D2E/DX2 ! ! R44 R(38,43) 1.1184 estimate D2E/DX2 ! ! R45 R(38,44) 1.118 estimate D2E/DX2 ! ! R46 R(39,40) 1.1144 estimate D2E/DX2 ! ! R47 R(39,41) 1.1145 estimate D2E/DX2 ! ! R48 R(39,42) 1.1147 estimate D2E/DX2 ! ! A1 A(2,1,13) 108.4442 estimate D2E/DX2 ! ! A2 A(2,1,24) 112.4706 estimate D2E/DX2 ! ! A3 A(2,1,35) 109.136 estimate D2E/DX2 ! ! A4 A(13,1,24) 108.4029 estimate D2E/DX2 ! ! A5 A(13,1,35) 109.1804 estimate D2E/DX2 ! ! A6 A(24,1,35) 109.1553 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.3948 estimate D2E/DX2 ! ! A8 A(1,2,7) 120.1073 estimate D2E/DX2 ! ! A9 A(3,2,7) 118.4466 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.8877 estimate D2E/DX2 ! ! A11 A(2,3,12) 120.9949 estimate D2E/DX2 ! ! A12 A(4,3,12) 118.1171 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.1254 estimate D2E/DX2 ! ! A14 A(3,4,11) 119.9998 estimate D2E/DX2 ! ! A15 A(5,4,11) 119.874 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.5107 estimate D2E/DX2 ! ! A17 A(4,5,10) 120.2323 estimate D2E/DX2 ! ! A18 A(6,5,10) 120.2545 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.153 estimate D2E/DX2 ! ! A20 A(5,6,9) 119.7879 estimate D2E/DX2 ! ! A21 A(7,6,9) 120.0584 estimate D2E/DX2 ! ! A22 A(2,7,6) 120.8477 estimate D2E/DX2 ! ! A23 A(2,7,8) 121.1 estimate D2E/DX2 ! ! A24 A(6,7,8) 118.0522 estimate D2E/DX2 ! ! A25 A(1,13,14) 121.239 estimate D2E/DX2 ! ! A26 A(1,13,18) 120.328 estimate D2E/DX2 ! ! A27 A(14,13,18) 118.3807 estimate D2E/DX2 ! ! A28 A(13,14,15) 120.8859 estimate D2E/DX2 ! ! A29 A(13,14,23) 121.0977 estimate D2E/DX2 ! ! A30 A(15,14,23) 118.0155 estimate D2E/DX2 ! ! A31 A(14,15,16) 120.1632 estimate D2E/DX2 ! ! A32 A(14,15,22) 120.0583 estimate D2E/DX2 ! ! A33 A(16,15,22) 119.7765 estimate D2E/DX2 ! ! A34 A(15,16,17) 119.4651 estimate D2E/DX2 ! ! A35 A(15,16,21) 120.2956 estimate D2E/DX2 ! ! A36 A(17,16,21) 120.235 estimate D2E/DX2 ! ! A37 A(16,17,18) 120.1448 estimate D2E/DX2 ! ! A38 A(16,17,20) 119.8292 estimate D2E/DX2 ! ! A39 A(18,17,20) 120.0237 estimate D2E/DX2 ! ! A40 A(13,18,17) 120.9366 estimate D2E/DX2 ! ! A41 A(13,18,19) 121.0876 estimate D2E/DX2 ! ! A42 A(17,18,19) 117.9757 estimate D2E/DX2 ! ! A43 A(1,24,25) 120.4504 estimate D2E/DX2 ! ! A44 A(1,24,29) 121.2404 estimate D2E/DX2 ! ! A45 A(25,24,29) 118.2566 estimate D2E/DX2 ! ! A46 A(24,25,26) 121.0209 estimate D2E/DX2 ! ! A47 A(24,25,34) 121.1099 estimate D2E/DX2 ! ! A48 A(26,25,34) 117.8686 estimate D2E/DX2 ! ! A49 A(25,26,27) 120.1109 estimate D2E/DX2 ! ! A50 A(25,26,33) 120.1706 estimate D2E/DX2 ! ! A51 A(27,26,33) 119.7166 estimate D2E/DX2 ! ! A52 A(26,27,28) 119.4655 estimate D2E/DX2 ! ! A53 A(26,27,32) 120.2533 estimate D2E/DX2 ! ! A54 A(28,27,32) 120.2786 estimate D2E/DX2 ! ! A55 A(27,28,29) 120.1621 estimate D2E/DX2 ! ! A56 A(27,28,31) 119.7674 estimate D2E/DX2 ! ! A57 A(29,28,31) 120.0686 estimate D2E/DX2 ! ! A58 A(24,29,28) 120.9654 estimate D2E/DX2 ! ! A59 A(24,29,30) 120.9394 estimate D2E/DX2 ! ! A60 A(28,29,30) 118.0951 estimate D2E/DX2 ! ! A61 A(1,35,36) 124.2837 estimate D2E/DX2 ! ! A62 A(1,35,46) 116.7044 estimate D2E/DX2 ! ! A63 A(36,35,46) 115.5883 estimate D2E/DX2 ! ! A64 A(35,36,37) 120.5327 estimate D2E/DX2 ! ! A65 A(35,36,45) 119.4272 estimate D2E/DX2 ! ! A66 A(37,36,45) 120.0343 estimate D2E/DX2 ! ! A67 A(36,37,38) 117.2471 estimate D2E/DX2 ! ! A68 A(37,38,39) 108.601 estimate D2E/DX2 ! ! A69 A(37,38,43) 109.2679 estimate D2E/DX2 ! ! A70 A(37,38,44) 109.3959 estimate D2E/DX2 ! ! A71 A(39,38,43) 110.0194 estimate D2E/DX2 ! ! A72 A(39,38,44) 109.719 estimate D2E/DX2 ! ! A73 A(43,38,44) 109.8152 estimate D2E/DX2 ! ! A74 A(38,39,40) 110.9026 estimate D2E/DX2 ! ! A75 A(38,39,41) 111.0045 estimate D2E/DX2 ! ! A76 A(38,39,42) 110.9248 estimate D2E/DX2 ! ! A77 A(40,39,41) 107.82 estimate D2E/DX2 ! ! A78 A(40,39,42) 108.0097 estimate D2E/DX2 ! ! A79 A(41,39,42) 108.0478 estimate D2E/DX2 ! ! D1 D(13,1,2,3) -149.9973 estimate D2E/DX2 ! ! D2 D(13,1,2,7) 32.6492 estimate D2E/DX2 ! ! D3 D(24,1,2,3) -30.1243 estimate D2E/DX2 ! ! D4 D(24,1,2,7) 152.5221 estimate D2E/DX2 ! ! D5 D(35,1,2,3) 91.1661 estimate D2E/DX2 ! ! D6 D(35,1,2,7) -86.1875 estimate D2E/DX2 ! ! D7 D(2,1,13,14) -94.3574 estimate D2E/DX2 ! ! D8 D(2,1,13,18) 82.9692 estimate D2E/DX2 ! ! D9 D(24,1,13,14) 143.259 estimate D2E/DX2 ! ! D10 D(24,1,13,18) -39.4143 estimate D2E/DX2 ! ! D11 D(35,1,13,14) 24.4512 estimate D2E/DX2 ! ! D12 D(35,1,13,18) -158.2222 estimate D2E/DX2 ! ! D13 D(2,1,24,25) 147.751 estimate D2E/DX2 ! ! D14 D(2,1,24,29) -34.9311 estimate D2E/DX2 ! ! D15 D(13,1,24,25) -92.3521 estimate D2E/DX2 ! ! D16 D(13,1,24,29) 84.9658 estimate D2E/DX2 ! ! D17 D(35,1,24,25) 26.4716 estimate D2E/DX2 ! ! D18 D(35,1,24,29) -156.2105 estimate D2E/DX2 ! ! D19 D(2,1,35,36) -47.0407 estimate D2E/DX2 ! ! D20 D(2,1,35,46) 154.8225 estimate D2E/DX2 ! ! D21 D(13,1,35,36) -165.4175 estimate D2E/DX2 ! ! D22 D(13,1,35,46) 36.4457 estimate D2E/DX2 ! ! D23 D(24,1,35,36) 76.2444 estimate D2E/DX2 ! ! D24 D(24,1,35,46) -81.8923 estimate D2E/DX2 ! ! D25 D(1,2,3,4) -179.2829 estimate D2E/DX2 ! ! D26 D(1,2,3,12) 0.5315 estimate D2E/DX2 ! ! D27 D(7,2,3,4) -1.8867 estimate D2E/DX2 ! ! D28 D(7,2,3,12) 177.9277 estimate D2E/DX2 ! ! D29 D(1,2,7,6) 179.2845 estimate D2E/DX2 ! ! D30 D(1,2,7,8) -0.6809 estimate D2E/DX2 ! ! D31 D(3,2,7,6) 1.8537 estimate D2E/DX2 ! ! D32 D(3,2,7,8) -178.1117 estimate D2E/DX2 ! ! D33 D(2,3,4,5) 0.7264 estimate D2E/DX2 ! ! D34 D(2,3,4,11) -179.6054 estimate D2E/DX2 ! ! D35 D(12,3,4,5) -179.0933 estimate D2E/DX2 ! ! D36 D(12,3,4,11) 0.575 estimate D2E/DX2 ! ! D37 D(3,4,5,6) 0.5067 estimate D2E/DX2 ! ! D38 D(3,4,5,10) 179.9288 estimate D2E/DX2 ! ! D39 D(11,4,5,6) -179.162 estimate D2E/DX2 ! ! D40 D(11,4,5,10) 0.2601 estimate D2E/DX2 ! ! D41 D(4,5,6,7) -0.5388 estimate D2E/DX2 ! ! D42 D(4,5,6,9) 179.1653 estimate D2E/DX2 ! ! D43 D(10,5,6,7) -179.9608 estimate D2E/DX2 ! ! D44 D(10,5,6,9) -0.2566 estimate D2E/DX2 ! ! D45 D(5,6,7,2) -0.6607 estimate D2E/DX2 ! ! D46 D(5,6,7,8) 179.3057 estimate D2E/DX2 ! ! D47 D(9,6,7,2) 179.636 estimate D2E/DX2 ! ! D48 D(9,6,7,8) -0.3976 estimate D2E/DX2 ! ! D49 D(1,13,14,15) 179.1362 estimate D2E/DX2 ! ! D50 D(1,13,14,23) -0.5182 estimate D2E/DX2 ! ! D51 D(18,13,14,15) 1.7589 estimate D2E/DX2 ! ! D52 D(18,13,14,23) -177.8955 estimate D2E/DX2 ! ! D53 D(1,13,18,17) -179.0801 estimate D2E/DX2 ! ! D54 D(1,13,18,19) 0.7647 estimate D2E/DX2 ! ! D55 D(14,13,18,17) -1.6781 estimate D2E/DX2 ! ! D56 D(14,13,18,19) 178.1667 estimate D2E/DX2 ! ! D57 D(13,14,15,16) -0.7828 estimate D2E/DX2 ! ! D58 D(13,14,15,22) 179.7398 estimate D2E/DX2 ! ! D59 D(23,14,15,16) 178.882 estimate D2E/DX2 ! ! D60 D(23,14,15,22) -0.5955 estimate D2E/DX2 ! ! D61 D(14,15,16,17) -0.3145 estimate D2E/DX2 ! ! D62 D(14,15,16,21) -179.5596 estimate D2E/DX2 ! ! D63 D(22,15,16,17) 179.1644 estimate D2E/DX2 ! ! D64 D(22,15,16,21) -0.0807 estimate D2E/DX2 ! ! D65 D(15,16,17,18) 0.3953 estimate D2E/DX2 ! ! D66 D(15,16,17,20) -179.056 estimate D2E/DX2 ! ! D67 D(21,16,17,18) 179.6408 estimate D2E/DX2 ! ! D68 D(21,16,17,20) 0.1896 estimate D2E/DX2 ! ! D69 D(16,17,18,13) 0.6197 estimate D2E/DX2 ! ! D70 D(16,17,18,19) -179.2298 estimate D2E/DX2 ! ! D71 D(20,17,18,13) -179.9302 estimate D2E/DX2 ! ! D72 D(20,17,18,19) 0.2203 estimate D2E/DX2 ! ! D73 D(1,24,25,26) 178.8127 estimate D2E/DX2 ! ! D74 D(1,24,25,34) -0.9059 estimate D2E/DX2 ! ! D75 D(29,24,25,26) 1.4161 estimate D2E/DX2 ! ! D76 D(29,24,25,34) -178.3025 estimate D2E/DX2 ! ! D77 D(1,24,29,28) -178.9943 estimate D2E/DX2 ! ! D78 D(1,24,29,30) 0.8837 estimate D2E/DX2 ! ! D79 D(25,24,29,28) -1.6193 estimate D2E/DX2 ! ! D80 D(25,24,29,30) 178.2588 estimate D2E/DX2 ! ! D81 D(24,25,26,27) -0.4448 estimate D2E/DX2 ! ! D82 D(24,25,26,33) -179.9428 estimate D2E/DX2 ! ! D83 D(34,25,26,27) 179.2826 estimate D2E/DX2 ! ! D84 D(34,25,26,33) -0.2154 estimate D2E/DX2 ! ! D85 D(25,26,27,28) -0.3577 estimate D2E/DX2 ! ! D86 D(25,26,27,32) -179.7672 estimate D2E/DX2 ! ! D87 D(33,26,27,28) 179.1425 estimate D2E/DX2 ! ! D88 D(33,26,27,32) -0.2669 estimate D2E/DX2 ! ! D89 D(26,27,28,29) 0.1562 estimate D2E/DX2 ! ! D90 D(26,27,28,31) -179.3402 estimate D2E/DX2 ! ! D91 D(32,27,28,29) 179.5655 estimate D2E/DX2 ! ! D92 D(32,27,28,31) 0.0691 estimate D2E/DX2 ! ! D93 D(27,28,29,24) 0.8535 estimate D2E/DX2 ! ! D94 D(27,28,29,30) -179.0279 estimate D2E/DX2 ! ! D95 D(31,28,29,24) -179.6517 estimate D2E/DX2 ! ! D96 D(31,28,29,30) 0.4669 estimate D2E/DX2 ! ! D97 D(1,35,36,37) -156.9827 estimate D2E/DX2 ! ! D98 D(1,35,36,45) 23.8933 estimate D2E/DX2 ! ! D99 D(46,35,36,37) 1.3727 estimate D2E/DX2 ! ! D100 D(46,35,36,45) -177.7513 estimate D2E/DX2 ! ! D101 D(35,36,37,38) -178.2631 estimate D2E/DX2 ! ! D102 D(45,36,37,38) 0.8556 estimate D2E/DX2 ! ! D103 D(36,37,38,39) 177.9518 estimate D2E/DX2 ! ! D104 D(36,37,38,43) -62.0291 estimate D2E/DX2 ! ! D105 D(36,37,38,44) 58.2215 estimate D2E/DX2 ! ! D106 D(37,38,39,40) 179.3856 estimate D2E/DX2 ! ! D107 D(37,38,39,41) -60.7769 estimate D2E/DX2 ! ! D108 D(37,38,39,42) 59.3622 estimate D2E/DX2 ! ! D109 D(43,38,39,40) 59.8352 estimate D2E/DX2 ! ! D110 D(43,38,39,41) 179.6726 estimate D2E/DX2 ! ! D111 D(43,38,39,42) -60.1883 estimate D2E/DX2 ! ! D112 D(44,38,39,40) -61.0858 estimate D2E/DX2 ! ! D113 D(44,38,39,41) 58.7516 estimate D2E/DX2 ! ! D114 D(44,38,39,42) 178.8907 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 276. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.794183 3 6 0 1.148284 0.000000 2.494955 4 6 0 1.136450 -0.014417 3.837228 5 6 0 -0.029139 -0.043800 4.499767 6 6 0 -1.179923 -0.068943 3.811358 7 6 0 -1.163218 -0.053767 2.469395 8 1 0 -2.129711 -0.087201 1.937980 9 1 0 -2.141453 -0.107122 4.351854 10 1 0 -0.040905 -0.056879 5.603396 11 1 0 2.087432 -0.007619 4.397663 12 1 0 2.125986 0.008773 1.983625 13 6 0 -1.477407 0.853074 -0.568974 14 6 0 -2.600402 0.176797 -0.872686 15 6 0 -3.704887 0.822466 -1.280446 16 6 0 -3.706945 2.160063 -1.375703 17 6 0 -2.600064 2.846048 -1.054559 18 6 0 -1.498138 2.195971 -0.649070 19 1 0 -0.612559 2.796025 -0.381621 20 1 0 -2.600028 3.948586 -1.115821 21 1 0 -4.616333 2.693797 -1.703854 22 1 0 -4.617403 0.253673 -1.530201 23 1 0 -2.643826 -0.922445 -0.789150 24 6 0 1.435479 0.832933 -0.686444 25 6 0 1.966907 0.425597 -1.853765 26 6 0 3.025195 1.054653 -2.389062 27 6 0 3.565278 2.111843 -1.765866 28 6 0 3.035314 2.537829 -0.610100 29 6 0 1.974481 1.907338 -0.081553 30 1 0 1.555834 2.296509 0.862128 31 1 0 3.469118 3.414232 -0.098480 32 1 0 4.433189 2.633258 -2.205888 33 1 0 3.449421 0.709111 -3.348146 34 1 0 1.544688 -0.432293 -2.403611 35 6 0 -0.034400 -1.690056 -0.586546 36 6 0 0.767312 -2.680558 -0.114591 37 8 0 1.032765 -3.786768 -0.880824 38 6 0 1.845207 -4.792452 -0.306755 39 6 0 1.970418 -5.949473 -1.305503 40 1 0 2.614167 -6.761196 -0.894943 41 1 0 0.972256 -6.388906 -1.534971 42 1 0 2.422996 -5.601682 -2.262950 43 1 0 2.855614 -4.368048 -0.083865 44 1 0 1.371281 -5.158663 0.637314 45 8 0 1.235810 -2.587517 0.999122 46 1 0 -0.456688 -1.857295 -1.590550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.794183 0.000000 3 C 2.746517 1.345228 0.000000 4 C 4.002005 2.337896 1.342402 0.000000 5 C 4.500075 2.706096 2.325406 1.341051 0.000000 6 C 3.990416 2.337941 2.675485 2.317159 1.341210 7 C 2.730179 1.346060 2.312269 2.676002 2.325649 8 H 2.880805 2.136341 3.326121 3.778922 3.313162 9 H 4.851384 3.337510 3.779142 3.319349 2.118433 10 H 5.603834 3.809858 3.328635 2.123045 1.103770 11 H 4.867943 3.336996 2.121875 1.103857 2.119341 12 H 2.907690 2.134428 1.103374 2.101324 3.313351 13 C 1.798388 2.914614 4.124276 5.196095 5.347336 14 C 2.748623 3.729013 5.042312 6.015307 5.960144 15 C 4.005269 4.884258 6.203497 7.094329 6.904520 16 C 4.505537 5.334368 6.574276 7.440529 7.273542 17 C 3.996551 4.793293 5.894842 6.787737 6.768414 18 C 2.736421 3.610566 4.659478 5.652764 5.803883 19 H 2.887667 3.595428 4.380983 5.362490 5.677406 20 H 4.857627 5.551541 6.532908 7.362021 7.354146 21 H 5.609830 6.387749 7.623474 8.434010 8.186679 22 H 4.870962 5.695286 7.036290 7.873245 7.582953 23 H 2.909205 3.809767 5.100622 6.043043 5.965002 24 C 1.795991 2.984608 3.301145 4.612053 5.459904 25 C 2.736110 4.166219 4.445519 5.768073 6.676219 26 C 3.996463 5.269121 5.337482 6.593706 7.615217 27 C 4.504372 5.463061 5.334448 6.466440 7.538222 28 C 4.003240 4.629717 4.432023 5.467940 6.493568 29 C 2.746483 3.324891 3.310428 4.444354 5.367488 30 H 2.904796 2.926311 2.847134 3.790446 4.606691 31 H 4.868414 5.222444 4.875361 5.717234 6.733473 32 H 5.608311 6.525931 6.310513 7.375495 8.487922 33 H 4.859159 6.232567 6.319802 7.583068 8.617250 34 H 2.889686 4.493819 4.933554 6.268121 7.091155 35 C 1.789276 2.919819 3.708191 4.873236 5.346099 36 C 2.790572 3.378991 3.760354 4.781364 5.373930 37 O 4.022694 4.749934 5.074332 6.041638 6.639895 38 C 5.144559 5.548543 5.594898 6.364318 7.011813 39 C 6.401806 6.991912 7.107434 7.897346 8.519176 40 H 7.304010 7.731690 7.704154 8.372342 9.011845 41 H 6.642254 7.269571 7.555754 8.337961 8.813695 42 H 6.509277 7.328716 7.459316 8.371672 9.090509 43 H 5.219331 5.546300 5.352115 6.106111 6.930411 44 H 5.375722 5.461736 5.487473 6.062826 6.560605 45 O 3.036563 2.975666 2.990053 3.832174 4.508337 46 H 2.487561 3.887741 4.766218 5.949375 6.368950 6 7 8 9 10 6 C 0.000000 7 C 1.342152 0.000000 8 H 2.100470 1.103463 0.000000 9 H 1.103690 2.122131 2.413985 0.000000 10 H 2.123420 3.328898 4.218923 2.445646 0.000000 11 H 3.320109 3.779824 4.882691 4.230303 2.446638 12 H 3.778317 3.325469 4.257024 4.881902 4.219297 13 C 4.486192 3.186340 2.755800 5.057418 6.402321 14 C 4.900859 3.645294 2.862008 5.252339 6.967444 15 C 5.752957 4.614019 3.696882 5.918721 7.847630 16 C 6.185459 5.114329 4.303295 6.355768 8.189170 17 C 5.847318 4.784528 4.216690 6.177446 7.700952 18 C 5.012635 3.859834 3.507789 5.543224 6.803837 19 H 5.109894 4.068517 3.999411 5.759476 6.654794 20 H 6.514164 5.562107 5.082763 6.823088 8.230477 21 H 7.061106 6.073642 5.213462 7.116304 9.049678 22 H 6.360235 5.293645 4.281715 6.392110 8.481096 23 H 4.902667 3.683058 2.898134 5.229440 6.956224 24 C 5.280524 4.183155 4.521596 6.250007 6.521777 25 C 6.499286 5.358841 5.605584 7.461375 7.737787 26 C 7.575665 6.509685 6.826432 8.572276 8.632257 27 C 7.640562 6.707158 7.140530 8.655465 8.486102 28 C 6.641745 5.816127 6.329374 7.643014 7.402916 29 C 5.386159 4.494266 4.990100 6.376054 6.343389 30 H 4.666657 3.937048 4.519156 5.623660 5.528800 31 H 7.002351 6.330839 6.910433 7.980219 7.541900 32 H 8.661187 7.771624 8.224609 9.681920 9.393576 33 H 8.561232 7.463391 7.726833 9.550607 9.638424 34 H 6.795687 5.587685 5.698220 7.702576 8.171120 35 C 4.825121 3.645607 3.651398 5.597602 6.401773 36 C 5.101503 4.159803 4.396737 5.918836 6.342893 37 O 6.382380 5.475546 5.624385 7.141174 7.557113 38 C 6.958578 6.262010 6.555776 7.716761 7.804676 39 C 8.407588 7.669999 7.854774 9.112970 9.300590 40 H 9.018349 8.401012 8.664412 9.717072 9.706992 41 H 8.553189 7.792893 7.835501 9.154818 9.595695 42 H 8.971591 8.126216 8.293640 9.735502 9.934539 43 H 7.066868 6.425198 6.875099 7.924756 7.702009 44 H 6.518316 5.986666 6.298287 7.187153 7.258405 45 O 4.481925 3.786413 4.296483 5.366476 5.406799 46 H 5.736016 4.498339 4.287513 6.419790 7.427466 11 12 13 14 15 11 H 0.000000 12 H 2.414401 0.000000 13 C 6.173844 4.495892 0.000000 14 C 7.055946 5.524988 1.345626 0.000000 15 C 8.153583 6.731667 2.338546 1.342775 0.000000 16 C 8.461997 7.066556 2.707373 2.326113 1.340986 17 C 7.735810 6.294143 2.338397 2.675440 2.316581 18 C 6.571273 4.984896 1.345443 2.311288 2.674864 19 H 6.163759 4.567581 2.134976 3.324608 3.776945 20 H 8.247566 6.889405 3.337891 3.779617 3.319706 21 H 9.458680 8.140376 3.811702 3.330181 2.124121 22 H 8.953360 7.607906 3.338085 2.122858 1.103896 23 H 7.079882 5.595226 2.135761 1.103267 2.100461 24 C 5.194201 2.878422 2.915323 4.093108 5.174583 25 C 6.267580 3.863239 3.700908 4.678111 5.714494 26 C 6.933070 4.585067 4.860739 5.892144 6.824731 27 C 6.683206 4.533558 5.333453 6.523632 7.399556 28 C 5.696971 3.735025 4.817130 6.115940 6.987285 29 C 4.872699 2.809353 3.642058 4.954818 5.905042 30 H 4.253423 2.610855 3.651316 4.977656 5.868442 31 H 5.816650 4.211450 5.590081 6.922387 7.718850 32 H 7.488905 5.455560 6.386210 7.568555 8.388307 33 H 7.897232 5.538027 5.658458 6.558324 7.447977 34 H 6.836098 4.447503 3.761797 4.460548 5.513072 35 C 5.672311 3.762854 2.924053 3.186124 4.501860 36 C 5.408119 3.671649 4.210913 4.481148 5.799221 37 O 6.576984 4.879174 5.284538 5.376785 6.621939 38 C 6.714525 5.326955 6.555950 6.691573 7.954805 39 C 8.236833 6.807589 7.661894 7.655777 8.835659 40 H 8.596506 7.372717 8.650106 8.679169 9.878815 41 H 8.784110 7.392017 7.705860 7.504063 8.599089 42 H 8.704591 7.042643 7.729590 7.781913 8.932297 43 H 6.299804 4.895247 6.802244 7.144646 8.450646 44 H 6.417659 5.393008 6.761001 6.820668 8.075840 45 O 4.351001 2.915884 4.653830 5.085432 6.421440 46 H 6.764063 4.788230 3.071088 3.041113 4.222331 16 17 18 19 20 16 C 0.000000 17 C 1.341229 0.000000 18 C 2.325535 1.342111 0.000000 19 H 3.311777 2.098933 1.102652 0.000000 20 H 2.119345 1.104239 2.122187 2.411945 0.000000 21 H 1.104329 2.123702 3.329196 4.217696 2.446583 22 H 2.118284 3.319082 3.778720 4.880733 4.230118 23 H 3.313023 3.778082 3.325168 4.256658 4.882170 24 C 5.355452 4.524792 3.235023 2.853263 5.116344 25 C 5.952269 5.230156 4.073334 3.799971 5.814886 26 C 6.897140 6.052564 4.979028 4.505048 6.452839 27 C 7.282841 6.249516 5.185797 4.454050 6.465847 28 C 6.796095 5.661274 4.546490 3.664130 5.831215 29 C 5.832435 4.770155 3.530505 2.751833 5.114933 30 H 5.720432 4.609465 3.408896 2.549188 4.890075 31 H 7.395952 6.170242 5.144019 4.137926 6.176977 32 H 8.196029 7.130040 6.147807 5.367869 7.237711 33 H 7.563687 6.813465 5.828730 5.445655 7.216183 34 H 5.946138 5.454029 4.386909 4.377693 6.166780 35 C 5.379012 5.232391 4.153028 4.527824 6.217465 36 C 6.711258 6.539583 5.403561 5.654053 7.502466 37 O 7.620666 7.564515 6.500180 6.803636 8.549159 38 C 8.961389 8.869404 7.754559 7.976917 9.839738 39 C 9.899593 9.915315 8.877502 9.165646 10.903969 40 H 10.944242 10.932192 9.859125 10.100283 11.913691 41 H 9.747059 9.913458 8.977070 9.391742 10.945348 42 H 9.930159 9.902297 8.875995 9.125539 10.851465 43 H 9.346243 9.096695 7.896896 7.964975 9.999769 44 H 9.132599 9.094472 7.998687 8.261411 10.088943 45 O 7.253283 6.960974 5.750892 5.857084 7.868118 46 H 5.171991 5.196420 4.289518 4.810321 6.207055 21 22 23 24 25 21 H 0.000000 22 H 2.446296 0.000000 23 H 4.219559 2.414004 0.000000 24 C 6.412673 6.138798 4.442142 0.000000 25 C 6.964643 6.594496 4.920313 1.345725 0.000000 26 C 7.845334 7.732303 6.213407 2.339928 1.342471 27 C 8.202517 8.394319 6.979530 2.708654 2.325068 28 C 7.730998 8.039156 6.652683 2.339225 2.673897 29 C 6.832951 6.948822 5.462337 1.345646 2.310054 30 H 6.696100 6.928584 5.543061 2.134155 3.323457 31 H 8.274707 8.799475 7.526743 3.338337 3.777513 32 H 9.063639 9.382547 8.045763 3.812630 3.328709 33 H 8.467530 8.281666 6.807208 3.340052 2.124006 34 H 6.944083 6.261370 4.515571 2.135739 1.102984 35 C 6.438995 5.066802 2.727522 2.921643 3.176013 36 C 7.771299 6.293554 3.896390 3.621889 3.756588 37 O 8.636400 6.976478 4.661552 4.641293 4.423037 38 C 9.987357 8.290085 5.946517 5.653052 5.443904 39 C 10.874286 9.051458 6.843163 6.831576 6.398603 40 H 11.930270 10.094926 7.858033 7.687884 7.279305 41 H 10.665662 8.681484 6.596552 7.286256 6.894085 42 H 10.894022 9.186365 7.052661 6.698121 6.058345 43 H 10.407883 8.904952 6.527897 5.424951 5.186655 44 H 10.148583 8.357981 6.008446 6.136423 6.143632 45 O 8.333422 6.980682 4.584970 3.818439 4.213350 46 H 6.166678 4.665980 2.509932 3.411016 3.339864 26 27 28 29 30 26 C 0.000000 27 C 1.340789 0.000000 28 C 2.316166 1.340941 0.000000 29 C 2.675008 2.325804 1.342478 0.000000 30 H 3.777759 3.313354 2.101083 1.103292 0.000000 31 H 3.318350 2.117933 1.103640 2.122487 2.415103 32 H 2.123204 1.103976 2.123606 3.329414 4.219632 33 H 1.104178 2.117709 3.318523 3.779130 4.881794 34 H 2.098361 3.310910 3.776277 3.324236 4.255764 35 C 4.488164 5.366835 5.224817 4.151129 4.529923 36 C 4.921692 5.789855 5.711474 4.744169 5.132927 37 O 5.448295 6.480010 6.639581 5.826535 6.349625 38 C 6.317991 7.263397 7.432456 6.704820 7.190507 39 C 7.165503 8.230451 8.582068 7.951575 8.536201 40 H 7.967987 8.966266 9.312914 8.730079 9.287054 41 H 7.768565 8.890433 9.208594 8.482013 9.029013 42 H 6.684709 7.813473 8.328174 7.832307 8.538120 43 H 5.894776 6.732142 6.928230 6.336945 6.855702 44 H 7.106313 7.965498 7.972518 7.128043 7.460844 45 O 5.286501 5.929212 5.665420 4.681582 4.896416 46 H 4.608749 5.653406 5.698463 4.728649 5.226850 31 32 33 34 35 31 H 0.000000 32 H 2.445511 0.000000 33 H 4.228286 2.444360 0.000000 34 H 4.879837 4.216649 2.413080 0.000000 35 C 6.210201 6.424381 5.051677 2.716103 0.000000 36 C 6.666819 6.785928 5.398096 3.301306 1.358889 37 O 7.642138 7.384810 5.669289 3.719335 2.371000 38 C 8.368400 8.089841 6.487739 4.847484 3.638140 39 C 9.559392 8.974364 7.120153 5.641486 4.762229 40 H 10.242295 9.658322 7.907043 6.593548 5.729439 41 H 10.217599 9.686467 7.733421 6.046773 4.898169 42 H 9.330916 8.476931 6.485160 5.245359 4.914259 43 H 7.806439 7.483984 6.065121 4.752886 3.971966 44 H 8.856458 8.841557 7.391437 5.622800 3.937640 45 O 6.497182 6.910269 5.887832 4.039676 2.221083 46 H 6.739972 6.667429 4.993322 2.587896 1.101962 36 37 38 39 40 36 C 0.000000 37 O 1.371597 0.000000 38 C 2.378840 1.414573 0.000000 39 C 3.681241 2.395170 1.533581 0.000000 40 H 4.546584 3.368716 2.193904 1.114390 0.000000 41 H 3.976346 2.683783 2.195273 1.114488 1.801140 42 H 3.986188 2.671503 2.194400 1.114671 1.803459 43 H 2.685064 2.072634 1.118357 2.185606 2.538365 44 H 2.659162 2.073990 1.118027 2.181486 2.541788 45 O 1.211818 2.239113 2.634088 4.141702 4.786120 46 H 2.086719 2.538710 3.944869 4.766342 5.827715 41 42 43 44 45 41 H 0.000000 42 H 1.803974 0.000000 43 H 3.120355 2.541146 0.000000 44 H 2.528150 3.116714 1.829868 0.000000 45 O 4.576205 4.597360 2.639492 2.600010 0.000000 46 H 4.751891 4.771282 4.421010 4.382224 3.178706 46 46 H 0.000000 Stoichiometry C22H21O2P Framework group C1[X(C22H21O2P)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.363384 0.028504 -0.155630 2 6 0 -0.383898 -1.373041 0.964344 3 6 0 0.189446 -1.307488 2.179506 4 6 0 0.180538 -2.367005 3.003757 5 6 0 -0.391817 -3.516273 2.616447 6 6 0 -0.944888 -3.600958 1.397519 7 6 0 -0.934173 -2.538838 0.577056 8 1 0 -1.388586 -2.650468 -0.422283 9 1 0 -1.404952 -4.548810 1.068809 10 1 0 -0.399116 -4.388900 3.292299 11 1 0 0.649734 -2.294948 4.000333 12 1 0 0.682720 -0.383308 2.525925 13 6 0 -1.840462 -0.039486 -1.179259 14 6 0 -1.822394 -0.620670 -2.392769 15 6 0 -2.933668 -0.682679 -3.143947 16 6 0 -4.087020 -0.176281 -2.683963 17 6 0 -4.121817 0.385829 -1.466705 18 6 0 -3.008011 0.446817 -0.720394 19 1 0 -3.080138 0.904913 0.280000 20 1 0 -5.071808 0.790682 -1.075610 21 1 0 -5.003910 -0.232572 -3.296896 22 1 0 -2.902338 -1.158854 -4.139368 23 1 0 -0.897466 -1.065017 -2.798062 24 6 0 -0.347008 1.600690 0.712441 25 6 0 0.286634 2.664351 0.185091 26 6 0 0.286118 3.851106 0.812658 27 6 0 -0.359179 3.994887 1.979120 28 6 0 -1.008031 2.947072 2.507511 29 6 0 -1.007488 1.763768 1.873448 30 1 0 -1.565810 0.929127 2.330508 31 1 0 -1.549968 3.062745 3.461946 32 1 0 -0.364352 4.970740 2.495306 33 1 0 0.809820 4.714882 0.366749 34 1 0 0.818911 2.590717 -0.778150 35 6 0 1.083229 -0.078876 -1.203148 36 6 0 2.337827 -0.340288 -0.751235 37 8 0 3.434858 0.041798 -1.480490 38 6 0 4.706812 -0.298569 -0.963480 39 6 0 5.779314 0.173834 -1.952645 40 1 0 6.800480 -0.066057 -1.576430 41 1 0 5.655505 -0.322024 -2.943039 42 1 0 5.719496 1.275953 -2.108356 43 1 0 4.849855 0.204097 0.025250 44 1 0 4.771859 -1.407598 -0.837750 45 8 0 2.482056 -0.930062 0.297510 46 1 0 1.025120 0.425842 -2.181005 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2198508 0.1654965 0.1528792 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 859 symmetry adapted cartesian basis functions of A symmetry. There are 809 symmetry adapted basis functions of A symmetry. 809 basis functions, 1232 primitive gaussians, 859 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2306.9399636830 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.07D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 6.83D-07 NBFU= 803 ExpMin= 3.48D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1343.01992739 A.U. after 19 cycles NFock= 19 Conv=0.28D-08 -V/T= 2.0020 ********************************************************************** 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) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -77.11547 -19.11514 -19.03205 -10.23404 -10.19963 Alpha occ. eigenvalues -- -10.19529 -10.19049 -10.18960 -10.18751 -10.18619 Alpha occ. eigenvalues -- -10.18580 -10.18437 -10.18346 -10.18343 -10.18292 Alpha occ. eigenvalues -- -10.18261 -10.18151 -10.17979 -10.17673 -10.17355 Alpha occ. eigenvalues -- -10.17160 -10.16970 -10.16782 -10.15173 -10.11522 Alpha occ. eigenvalues -- -6.60767 -4.76903 -4.76823 -4.76747 -1.05418 Alpha occ. eigenvalues -- -0.96276 -0.91324 -0.90616 -0.89523 -0.81857 Alpha occ. eigenvalues -- -0.78460 -0.78238 -0.77978 -0.77467 -0.76757 Alpha occ. eigenvalues -- -0.74566 -0.71523 -0.67090 -0.63774 -0.63153 Alpha occ. eigenvalues -- -0.63051 -0.62219 -0.61861 -0.60390 -0.58267 Alpha occ. eigenvalues -- -0.55222 -0.54605 -0.52932 -0.51314 -0.49821 Alpha occ. eigenvalues -- -0.49178 -0.48316 -0.46366 -0.46005 -0.45755 Alpha occ. eigenvalues -- -0.45713 -0.44842 -0.44580 -0.44142 -0.43969 Alpha occ. eigenvalues -- -0.43421 -0.42899 -0.42294 -0.41372 -0.40724 Alpha occ. eigenvalues -- -0.40274 -0.38944 -0.38341 -0.37528 -0.36734 Alpha occ. eigenvalues -- -0.36467 -0.36156 -0.35758 -0.35400 -0.34821 Alpha occ. eigenvalues -- -0.34323 -0.33087 -0.30783 -0.29723 -0.28701 Alpha occ. eigenvalues -- -0.28455 -0.28238 -0.27351 -0.26996 -0.25745 Alpha occ. eigenvalues -- -0.21833 -0.17682 Alpha virt. eigenvalues -- -0.05046 -0.03965 -0.03323 -0.02227 -0.02163 Alpha virt. eigenvalues -- -0.01286 -0.00776 -0.00209 0.00382 0.00929 Alpha virt. eigenvalues -- 0.02027 0.02203 0.02326 0.02750 0.03197 Alpha virt. eigenvalues -- 0.03549 0.03855 0.04363 0.04612 0.05029 Alpha virt. eigenvalues -- 0.05365 0.05571 0.05884 0.06086 0.06460 Alpha virt. eigenvalues -- 0.06876 0.07147 0.07353 0.07644 0.07904 Alpha virt. eigenvalues -- 0.08048 0.08586 0.08752 0.09331 0.09631 Alpha virt. eigenvalues -- 0.09762 0.10440 0.10602 0.10886 0.11104 Alpha virt. eigenvalues -- 0.11240 0.11681 0.11868 0.12197 0.12436 Alpha virt. eigenvalues -- 0.12596 0.13135 0.13392 0.13443 0.13757 Alpha virt. eigenvalues -- 0.14016 0.14232 0.14608 0.14706 0.15282 Alpha virt. eigenvalues -- 0.15428 0.15745 0.15827 0.16094 0.16321 Alpha virt. eigenvalues -- 0.16659 0.16854 0.17180 0.17356 0.17885 Alpha virt. eigenvalues -- 0.17970 0.18064 0.18303 0.18602 0.18840 Alpha virt. eigenvalues -- 0.18932 0.19336 0.19600 0.20040 0.20131 Alpha virt. eigenvalues -- 0.20335 0.20563 0.20694 0.20972 0.21219 Alpha virt. eigenvalues -- 0.21386 0.21582 0.21768 0.22111 0.22379 Alpha virt. eigenvalues -- 0.22541 0.22731 0.23034 0.23287 0.23476 Alpha virt. eigenvalues -- 0.23750 0.23951 0.24189 0.24378 0.24500 Alpha virt. eigenvalues -- 0.24859 0.24878 0.25226 0.25513 0.25681 Alpha virt. eigenvalues -- 0.26258 0.26574 0.26679 0.27161 0.27358 Alpha virt. eigenvalues -- 0.27484 0.27682 0.28286 0.28391 0.28572 Alpha virt. eigenvalues -- 0.28965 0.29291 0.29476 0.29867 0.29929 Alpha virt. eigenvalues -- 0.30565 0.30836 0.31110 0.32139 0.32274 Alpha virt. eigenvalues -- 0.32550 0.33065 0.33779 0.33851 0.34056 Alpha virt. eigenvalues -- 0.34299 0.34573 0.35826 0.36027 0.36415 Alpha virt. eigenvalues -- 0.36629 0.36925 0.37865 0.38410 0.38541 Alpha virt. eigenvalues -- 0.38875 0.39495 0.39670 0.40891 0.40921 Alpha virt. eigenvalues -- 0.41906 0.42282 0.43439 0.43552 0.44524 Alpha virt. eigenvalues -- 0.45282 0.46130 0.46710 0.46905 0.47693 Alpha virt. eigenvalues -- 0.48095 0.48269 0.49417 0.49633 0.49976 Alpha virt. eigenvalues -- 0.50125 0.50757 0.51503 0.51633 0.51873 Alpha virt. eigenvalues -- 0.52113 0.52552 0.52894 0.53206 0.53570 Alpha virt. eigenvalues -- 0.53619 0.54169 0.54709 0.55464 0.55868 Alpha virt. eigenvalues -- 0.55916 0.56555 0.56868 0.57057 0.57814 Alpha virt. eigenvalues -- 0.58131 0.58316 0.58776 0.59508 0.60082 Alpha virt. eigenvalues -- 0.60259 0.60567 0.61146 0.61367 0.61782 Alpha virt. eigenvalues -- 0.61962 0.62319 0.62639 0.63156 0.63311 Alpha virt. eigenvalues -- 0.63984 0.64043 0.64650 0.64724 0.64798 Alpha virt. eigenvalues -- 0.65209 0.65485 0.65978 0.66100 0.66144 Alpha virt. eigenvalues -- 0.66942 0.67169 0.67580 0.67905 0.68061 Alpha virt. eigenvalues -- 0.68362 0.68920 0.69488 0.69543 0.70033 Alpha virt. eigenvalues -- 0.70243 0.70704 0.71062 0.71185 0.71700 Alpha virt. eigenvalues -- 0.72161 0.72213 0.72806 0.73168 0.73738 Alpha virt. eigenvalues -- 0.74343 0.74610 0.74803 0.75645 0.76264 Alpha virt. eigenvalues -- 0.76607 0.76967 0.77082 0.77437 0.77874 Alpha virt. eigenvalues -- 0.78196 0.78431 0.78537 0.78822 0.79296 Alpha virt. eigenvalues -- 0.79875 0.80062 0.80747 0.81243 0.81493 Alpha virt. eigenvalues -- 0.81763 0.81938 0.82275 0.82730 0.82893 Alpha virt. eigenvalues -- 0.83453 0.83683 0.83964 0.84182 0.84764 Alpha virt. eigenvalues -- 0.85069 0.85197 0.85629 0.86141 0.86942 Alpha virt. eigenvalues -- 0.87236 0.87715 0.88341 0.88676 0.89365 Alpha virt. eigenvalues -- 0.89942 0.90198 0.90936 0.91662 0.91964 Alpha virt. eigenvalues -- 0.92787 0.92915 0.93111 0.94123 0.94966 Alpha virt. eigenvalues -- 0.95218 0.95868 0.96338 0.96691 0.97643 Alpha virt. eigenvalues -- 0.97918 0.98019 0.99420 0.99907 1.00582 Alpha virt. eigenvalues -- 1.01601 1.03079 1.03322 1.04087 1.04925 Alpha virt. eigenvalues -- 1.06194 1.07065 1.07180 1.07786 1.08593 Alpha virt. eigenvalues -- 1.09655 1.10083 1.12705 1.13670 1.14506 Alpha virt. eigenvalues -- 1.14794 1.15196 1.16100 1.16792 1.17150 Alpha virt. eigenvalues -- 1.17892 1.18841 1.19463 1.19606 1.19823 Alpha virt. eigenvalues -- 1.20542 1.20932 1.21429 1.22156 1.22905 Alpha virt. eigenvalues -- 1.24283 1.24354 1.25258 1.25900 1.26627 Alpha virt. eigenvalues -- 1.26819 1.28091 1.28611 1.28948 1.29438 Alpha virt. eigenvalues -- 1.30457 1.31962 1.32616 1.32954 1.33294 Alpha virt. eigenvalues -- 1.33892 1.34796 1.34851 1.35155 1.35564 Alpha virt. eigenvalues -- 1.35751 1.35968 1.36796 1.37202 1.38376 Alpha virt. eigenvalues -- 1.38856 1.39422 1.39711 1.40102 1.40945 Alpha virt. eigenvalues -- 1.41064 1.41771 1.41937 1.42877 1.43428 Alpha virt. eigenvalues -- 1.44211 1.44908 1.45977 1.46288 1.46518 Alpha virt. eigenvalues -- 1.48405 1.48889 1.49257 1.50642 1.51366 Alpha virt. eigenvalues -- 1.51959 1.53056 1.53975 1.55186 1.55814 Alpha virt. eigenvalues -- 1.56172 1.58433 1.58919 1.59064 1.59567 Alpha virt. eigenvalues -- 1.60653 1.60947 1.61354 1.62524 1.63037 Alpha virt. eigenvalues -- 1.63217 1.64377 1.65475 1.66332 1.66749 Alpha virt. eigenvalues -- 1.67022 1.67153 1.67903 1.68641 1.69004 Alpha virt. eigenvalues -- 1.70138 1.70372 1.71647 1.73607 1.75099 Alpha virt. eigenvalues -- 1.76761 1.77997 1.78203 1.79334 1.80493 Alpha virt. eigenvalues -- 1.80551 1.81008 1.81504 1.82447 1.83875 Alpha virt. eigenvalues -- 1.85969 1.86925 1.88167 1.89827 1.90887 Alpha virt. eigenvalues -- 1.91426 1.93227 1.93508 1.94938 1.95756 Alpha virt. eigenvalues -- 1.96331 2.00519 2.01325 2.03104 2.06837 Alpha virt. eigenvalues -- 2.08557 2.11208 2.11767 2.11884 2.12728 Alpha virt. eigenvalues -- 2.13277 2.14124 2.15434 2.16020 2.17765 Alpha virt. eigenvalues -- 2.19390 2.20443 2.21142 2.22089 2.22641 Alpha virt. eigenvalues -- 2.23733 2.25626 2.28080 2.28470 2.29326 Alpha virt. eigenvalues -- 2.32308 2.33780 2.35018 2.35574 2.36293 Alpha virt. eigenvalues -- 2.36597 2.38415 2.38840 2.40750 2.41223 Alpha virt. eigenvalues -- 2.43165 2.44969 2.45536 2.47221 2.49449 Alpha virt. eigenvalues -- 2.50561 2.51562 2.52695 2.54191 2.56312 Alpha virt. eigenvalues -- 2.57045 2.58039 2.59463 2.60434 2.64648 Alpha virt. eigenvalues -- 2.67604 2.67926 2.68987 2.69813 2.70142 Alpha virt. eigenvalues -- 2.70610 2.71093 2.71426 2.71929 2.72524 Alpha virt. eigenvalues -- 2.72655 2.73493 2.74324 2.74392 2.75085 Alpha virt. eigenvalues -- 2.75556 2.75945 2.77081 2.77275 2.78020 Alpha virt. eigenvalues -- 2.78796 2.79546 2.80379 2.82757 2.83445 Alpha virt. eigenvalues -- 2.84429 2.84643 2.85392 2.85536 2.86093 Alpha virt. eigenvalues -- 2.86668 2.87702 2.88024 2.91051 2.91264 Alpha virt. eigenvalues -- 2.92341 2.92598 2.93135 2.94001 2.94320 Alpha virt. eigenvalues -- 2.94976 2.96116 2.97627 2.98749 3.00166 Alpha virt. eigenvalues -- 3.00763 3.02262 3.02864 3.03318 3.05010 Alpha virt. eigenvalues -- 3.06479 3.07689 3.09565 3.10245 3.11974 Alpha virt. eigenvalues -- 3.13415 3.13724 3.14891 3.15714 3.16774 Alpha virt. eigenvalues -- 3.17996 3.18550 3.18601 3.19055 3.19348 Alpha virt. eigenvalues -- 3.19573 3.19812 3.22034 3.22664 3.23574 Alpha virt. eigenvalues -- 3.24032 3.24576 3.25560 3.25953 3.26419 Alpha virt. eigenvalues -- 3.27496 3.27607 3.28088 3.28692 3.28792 Alpha virt. eigenvalues -- 3.29373 3.29511 3.30721 3.31345 3.32521 Alpha virt. eigenvalues -- 3.33207 3.33842 3.34562 3.35473 3.36253 Alpha virt. eigenvalues -- 3.37581 3.38642 3.39393 3.39594 3.41427 Alpha virt. eigenvalues -- 3.41825 3.43596 3.43881 3.44214 3.45017 Alpha virt. eigenvalues -- 3.45521 3.46216 3.46848 3.47808 3.47908 Alpha virt. eigenvalues -- 3.48888 3.49594 3.50266 3.50999 3.52038 Alpha virt. eigenvalues -- 3.52402 3.53128 3.53568 3.54708 3.55073 Alpha virt. eigenvalues -- 3.56343 3.56715 3.58750 3.59703 3.60238 Alpha virt. eigenvalues -- 3.60822 3.61828 3.62237 3.62628 3.62864 Alpha virt. eigenvalues -- 3.63322 3.63990 3.64198 3.65615 3.65723 Alpha virt. eigenvalues -- 3.66436 3.66845 3.68404 3.69178 3.69621 Alpha virt. eigenvalues -- 3.70093 3.70425 3.71579 3.72439 3.73146 Alpha virt. eigenvalues -- 3.73792 3.76118 3.76327 3.77195 3.77285 Alpha virt. eigenvalues -- 3.78065 3.78273 3.78643 3.79454 3.80231 Alpha virt. eigenvalues -- 3.81531 3.82001 3.83726 3.85500 3.85820 Alpha virt. eigenvalues -- 3.86377 3.87779 3.88003 3.89007 3.89361 Alpha virt. eigenvalues -- 3.90001 3.90990 3.91842 3.92521 3.92998 Alpha virt. eigenvalues -- 3.93564 3.94213 3.94913 3.95646 3.96532 Alpha virt. eigenvalues -- 3.97101 3.97317 3.97821 3.98160 3.98773 Alpha virt. eigenvalues -- 3.99900 4.00727 4.03396 4.04343 4.06010 Alpha virt. eigenvalues -- 4.07641 4.08936 4.10053 4.12997 4.16393 Alpha virt. eigenvalues -- 4.17009 4.19566 4.20306 4.20476 4.25655 Alpha virt. eigenvalues -- 4.27201 4.45336 4.52917 4.54652 4.56142 Alpha virt. eigenvalues -- 4.58103 4.58373 4.59899 4.70535 4.72274 Alpha virt. eigenvalues -- 4.73345 4.74957 4.89414 4.90715 4.93283 Alpha virt. eigenvalues -- 4.93626 4.93822 4.95247 5.10221 5.21217 Alpha virt. eigenvalues -- 5.44710 5.47038 5.47810 5.49084 5.51961 Alpha virt. eigenvalues -- 5.89275 6.17690 6.88258 7.00963 7.01528 Alpha virt. eigenvalues -- 7.08351 7.12519 7.18911 7.31893 7.36016 Alpha virt. eigenvalues -- 7.55227 7.57144 7.72858 14.46045 14.49651 Alpha virt. eigenvalues -- 14.53464 23.61553 23.64118 23.65881 23.90536 Alpha virt. eigenvalues -- 23.96643 24.09261 24.12311 24.12754 24.12955 Alpha virt. eigenvalues -- 24.13341 24.14037 24.14420 24.14698 24.15748 Alpha virt. eigenvalues -- 24.18895 24.19456 24.19832 24.20576 24.25776 Alpha virt. eigenvalues -- 24.28718 24.29161 24.30286 50.07720 50.13547 Alpha virt. eigenvalues -- 163.97052 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 19.339728 0.159168 -0.609870 -0.032573 -0.035833 -0.370535 2 C 0.159168 10.115079 -0.483462 -0.970402 -0.265719 -2.147381 3 C -0.609870 -0.483462 7.668596 -1.438471 -0.220641 1.045907 4 C -0.032573 -0.970402 -1.438471 8.207142 0.594685 -0.637704 5 C -0.035833 -0.265719 -0.220641 0.594685 5.349933 0.729508 6 C -0.370535 -2.147381 1.045907 -0.637704 0.729508 8.518077 7 C -0.513306 0.366438 -0.590456 0.333066 -0.392138 -1.344274 8 H -0.022474 0.067078 -0.009933 -0.009844 0.022465 -0.137964 9 H 0.001534 0.001914 0.003925 0.008184 -0.056443 0.407076 10 H -0.000706 0.004233 -0.007621 -0.036669 0.401951 -0.032610 11 H -0.004497 0.024930 -0.026369 0.395609 -0.062957 -0.000512 12 H -0.061173 0.046778 0.438899 -0.168404 0.021589 -0.007397 13 C 0.884247 -0.945430 -0.009473 0.247893 -0.020349 -0.236661 14 C -0.550157 -0.064818 0.097386 -0.009536 -0.020928 0.112623 15 C -0.537764 0.047319 -0.024524 -0.034466 0.025303 0.163289 16 C -0.060066 -0.084929 0.005397 -0.007276 0.003890 0.037795 17 C 0.072679 0.080882 0.056462 0.093559 -0.026463 -0.133583 18 C -0.919803 0.833101 -0.123880 -0.187160 0.035265 -0.034620 19 H 0.000553 -0.027905 -0.001320 0.001871 -0.000127 -0.000433 20 H -0.000721 -0.000481 -0.000010 -0.000012 0.000016 0.000087 21 H -0.001659 0.000747 -0.000042 -0.000008 0.000002 -0.000092 22 H 0.000095 -0.001092 -0.000024 0.000004 -0.000010 0.000017 23 H -0.028242 -0.036571 -0.000888 -0.001207 0.000671 0.006017 24 C -0.912592 -1.398789 0.320125 -0.229311 -0.055410 0.238234 25 C -0.554879 0.159504 0.042684 0.068341 0.007987 -0.023837 26 C 0.175082 0.226250 -0.001344 -0.009426 0.002334 0.012874 27 C -0.322276 -0.055889 0.043623 -0.004916 -0.002651 0.004027 28 C 0.053843 -0.493864 -0.052306 0.162082 0.006930 0.012155 29 C -0.506225 0.393556 -0.020189 -0.216253 0.022033 -0.012425 30 H -0.019375 0.039104 -0.004724 -0.007364 -0.006213 -0.001612 31 H -0.001611 0.002611 0.000215 -0.000545 -0.000084 -0.000041 32 H -0.001229 0.000187 0.000216 0.000035 0.000006 -0.000003 33 H 0.001095 0.000140 -0.000200 -0.000013 -0.000003 -0.000005 34 H -0.034783 0.003459 0.001344 0.000134 -0.000200 -0.000070 35 C -0.728088 -0.768529 0.279897 0.407809 -0.072149 0.183571 36 C -0.271431 0.199367 0.044067 -0.254533 0.064624 -0.071856 37 O -0.052251 0.039475 -0.007284 -0.010998 0.001339 0.002467 38 C 0.131531 0.036220 -0.016706 -0.006568 0.002191 -0.007412 39 C -0.048195 -0.011931 0.005405 0.002956 -0.000042 0.000743 40 H -0.000166 -0.000106 0.000031 -0.000013 -0.000004 0.000008 41 H -0.000297 0.000083 0.000033 0.000032 0.000000 -0.000004 42 H 0.000600 0.000036 -0.000119 -0.000026 0.000002 -0.000007 43 H 0.003936 -0.002614 0.000954 0.003069 0.000084 0.000043 44 H -0.005361 0.001551 -0.002006 -0.001239 0.000229 -0.000777 45 O -0.060219 0.076025 0.010265 -0.026492 0.003444 -0.006063 46 H 0.029236 0.027432 0.001065 0.002461 -0.000739 -0.005537 7 8 9 10 11 12 1 P -0.513306 -0.022474 0.001534 -0.000706 -0.004497 -0.061173 2 C 0.366438 0.067078 0.001914 0.004233 0.024930 0.046778 3 C -0.590456 -0.009933 0.003925 -0.007621 -0.026369 0.438899 4 C 0.333066 -0.009844 0.008184 -0.036669 0.395609 -0.168404 5 C -0.392138 0.022465 -0.056443 0.401951 -0.062957 0.021589 6 C -1.344274 -0.137964 0.407076 -0.032610 -0.000512 -0.007397 7 C 7.514544 0.410875 -0.029311 0.005378 0.010122 0.002613 8 H 0.410875 0.590697 -0.006881 -0.000571 0.000114 0.000233 9 H -0.029311 -0.006881 0.598818 -0.008255 -0.000434 0.000091 10 H 0.005378 -0.000571 -0.008255 0.602577 -0.008232 -0.000568 11 H 0.010122 0.000114 -0.000434 -0.008232 0.598555 -0.006528 12 H 0.002613 0.000233 0.000091 -0.000568 -0.006528 0.580045 13 C -0.098430 -0.024565 -0.000113 0.000183 -0.000443 0.006157 14 C 0.015326 -0.001402 -0.000229 0.000009 0.000366 0.001920 15 C 0.092646 0.015656 0.000184 -0.000035 0.000039 0.000975 16 C 0.059775 0.001788 0.000049 0.000003 0.000000 -0.000138 17 C -0.077869 -0.002454 0.000115 0.000049 -0.000009 -0.001714 18 C 0.305325 0.014574 0.000304 -0.000048 0.000175 -0.003314 19 H 0.002086 -0.000093 0.000003 0.000000 -0.000001 -0.000132 20 H -0.000086 -0.000016 0.000000 0.000000 0.000000 0.000000 21 H -0.000222 0.000009 0.000000 0.000000 0.000000 0.000000 22 H 0.000230 -0.000026 0.000000 0.000000 0.000000 0.000000 23 H 0.010055 -0.001458 0.000020 0.000000 0.000000 -0.000009 24 C 0.116470 -0.002374 -0.000167 0.000137 0.002613 0.008209 25 C -0.033057 -0.002083 0.000002 0.000011 -0.000287 0.003199 26 C 0.005503 -0.000479 0.000000 0.000000 -0.000166 0.000425 27 C 0.012585 -0.000120 -0.000002 -0.000003 0.000055 0.000789 28 C 0.030510 -0.001463 0.000003 -0.000022 -0.000901 0.004248 29 C 0.104854 -0.004064 0.000107 -0.000022 -0.001053 0.020228 30 H -0.006593 0.000025 -0.000010 0.000003 0.000049 -0.003345 31 H -0.000122 0.000000 0.000000 0.000000 0.000000 0.000020 32 H -0.000003 0.000000 0.000000 0.000000 0.000000 -0.000002 33 H -0.000026 0.000000 0.000000 0.000000 0.000000 -0.000005 34 H -0.000966 -0.000003 0.000000 0.000000 0.000000 -0.000104 35 C -0.175616 -0.010623 0.000187 0.000331 0.000066 0.005834 36 C 0.301960 -0.000419 -0.000416 -0.000114 -0.000372 -0.009649 37 O 0.007148 0.000083 0.000000 0.000000 0.000000 0.000313 38 C 0.010254 -0.000117 -0.000006 0.000000 -0.000058 -0.001871 39 C 0.002124 -0.000028 0.000000 0.000000 -0.000001 -0.000200 40 H 0.000014 0.000000 0.000000 0.000000 0.000000 0.000000 41 H -0.000005 0.000000 0.000000 0.000000 0.000000 0.000000 42 H -0.000030 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.000250 -0.000001 0.000000 0.000000 0.000000 -0.000061 44 H -0.000609 0.000001 0.000000 0.000000 0.000000 0.000027 45 O 0.016512 -0.000221 -0.000046 0.000002 0.000065 -0.008312 46 H -0.015309 -0.000191 -0.000001 0.000000 0.000000 -0.000135 13 14 15 16 17 18 1 P 0.884247 -0.550157 -0.537764 -0.060066 0.072679 -0.919803 2 C -0.945430 -0.064818 0.047319 -0.084929 0.080882 0.833101 3 C -0.009473 0.097386 -0.024524 0.005397 0.056462 -0.123880 4 C 0.247893 -0.009536 -0.034466 -0.007276 0.093559 -0.187160 5 C -0.020349 -0.020928 0.025303 0.003890 -0.026463 0.035265 6 C -0.236661 0.112623 0.163289 0.037795 -0.133583 -0.034620 7 C -0.098430 0.015326 0.092646 0.059775 -0.077869 0.305325 8 H -0.024565 -0.001402 0.015656 0.001788 -0.002454 0.014574 9 H -0.000113 -0.000229 0.000184 0.000049 0.000115 0.000304 10 H 0.000183 0.000009 -0.000035 0.000003 0.000049 -0.000048 11 H -0.000443 0.000366 0.000039 0.000000 -0.000009 0.000175 12 H 0.006157 0.001920 0.000975 -0.000138 -0.001714 -0.003314 13 C 10.147914 0.486659 -1.250111 -0.760779 0.127245 -2.481368 14 C 0.486659 7.914098 -0.955826 -0.432490 0.510462 -1.554546 15 C -1.250111 -0.955826 8.512791 0.547342 -0.375286 -0.068926 16 C -0.760779 -0.432490 0.547342 5.554047 0.407610 0.347405 17 C 0.127245 0.510462 -0.375286 0.407610 6.878729 -1.541888 18 C -2.481368 -1.554546 -0.068926 0.347405 -1.541888 11.236092 19 H -0.004062 -0.007511 -0.022120 0.033157 -0.051882 0.374418 20 H 0.015019 0.001122 0.009284 -0.064605 0.393991 -0.016454 21 H 0.003613 -0.018122 -0.037696 0.416704 -0.038468 0.011545 22 H 0.017136 -0.010505 0.397198 -0.078127 0.005747 0.007624 23 H -0.001403 0.381774 -0.100435 0.035845 -0.010164 0.043123 24 C -0.454089 0.264444 0.077692 0.028191 -0.388457 -0.249093 25 C 0.081026 0.020584 0.062159 -0.007475 0.065508 0.061469 26 C -0.256801 0.026802 0.033559 -0.003402 0.004464 0.171836 27 C -0.041296 0.019070 0.002469 -0.004818 -0.017040 0.017283 28 C 0.535926 0.016632 0.009280 0.001968 0.117914 -0.325014 29 C -0.283789 -0.037022 0.025886 0.004068 -0.053546 0.580988 30 H -0.036331 0.000084 -0.001632 -0.000185 0.006035 0.001109 31 H -0.000582 -0.000004 0.000002 -0.000027 -0.000022 0.000191 32 H 0.000628 -0.000016 0.000003 0.000007 -0.000013 -0.000321 33 H -0.000571 -0.000157 -0.000013 0.000016 0.000057 0.000560 34 H -0.007696 -0.005735 -0.004156 -0.000979 0.000656 -0.009324 35 C -0.414000 1.093672 0.134913 -0.026624 0.201804 -1.276409 36 C -0.051961 -0.909217 -0.348799 0.067527 -0.092797 1.140968 37 O -0.008524 -0.001574 0.000643 0.000434 -0.000396 0.012906 38 C 0.032792 -0.026645 -0.004610 0.000354 -0.001051 0.022336 39 C -0.005633 0.002329 0.000496 0.000031 0.000048 -0.000576 40 H -0.000005 0.000010 0.000001 0.000000 0.000000 -0.000004 41 H -0.000290 0.000335 0.000043 0.000000 0.000000 -0.000003 42 H 0.000280 -0.000208 -0.000015 0.000000 -0.000001 0.000000 43 H -0.001689 0.001240 0.000083 -0.000001 0.000005 -0.000049 44 H 0.002071 -0.000953 -0.000074 -0.000003 -0.000006 -0.000196 45 O 0.012924 -0.016914 -0.001394 0.000129 -0.001963 0.018588 46 H 0.106648 -0.053981 -0.033576 -0.004353 0.002512 0.009491 19 20 21 22 23 24 1 P 0.000553 -0.000721 -0.001659 0.000095 -0.028242 -0.912592 2 C -0.027905 -0.000481 0.000747 -0.001092 -0.036571 -1.398789 3 C -0.001320 -0.000010 -0.000042 -0.000024 -0.000888 0.320125 4 C 0.001871 -0.000012 -0.000008 0.000004 -0.001207 -0.229311 5 C -0.000127 0.000016 0.000002 -0.000010 0.000671 -0.055410 6 C -0.000433 0.000087 -0.000092 0.000017 0.006017 0.238234 7 C 0.002086 -0.000086 -0.000222 0.000230 0.010055 0.116470 8 H -0.000093 -0.000016 0.000009 -0.000026 -0.001458 -0.002374 9 H 0.000003 0.000000 0.000000 0.000000 0.000020 -0.000167 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000137 11 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.002613 12 H -0.000132 0.000000 0.000000 0.000000 -0.000009 0.008209 13 C -0.004062 0.015019 0.003613 0.017136 -0.001403 -0.454089 14 C -0.007511 0.001122 -0.018122 -0.010505 0.381774 0.264444 15 C -0.022120 0.009284 -0.037696 0.397198 -0.100435 0.077692 16 C 0.033157 -0.064605 0.416704 -0.078127 0.035845 0.028191 17 C -0.051882 0.393991 -0.038468 0.005747 -0.010164 -0.388457 18 C 0.374418 -0.016454 0.011545 0.007624 0.043123 -0.249093 19 H 0.584553 -0.006745 -0.000549 0.000104 0.000390 -0.003417 20 H -0.006745 0.592462 -0.008068 -0.000427 0.000101 0.001744 21 H -0.000549 -0.008068 0.594559 -0.007956 -0.000518 0.000174 22 H 0.000104 -0.000427 -0.007956 0.587431 -0.006202 -0.000332 23 H 0.000390 0.000101 -0.000518 -0.006202 0.533911 0.014141 24 C -0.003417 0.001744 0.000174 -0.000332 0.014141 9.689136 25 C -0.006408 -0.000064 0.000106 -0.000053 -0.005141 -0.030639 26 C -0.013153 -0.000134 0.000021 -0.000025 -0.001909 -1.212800 27 C -0.002504 0.000056 0.000009 -0.000005 -0.000142 -0.099135 28 C 0.039648 -0.000310 -0.000056 0.000047 -0.000152 -1.143762 29 C -0.001737 -0.000466 -0.000066 0.000291 -0.000789 0.178746 30 H -0.002678 0.000022 0.000000 0.000000 -0.000022 -0.002105 31 H -0.000065 0.000000 0.000000 0.000000 0.000000 0.018941 32 H 0.000010 0.000000 0.000000 0.000000 0.000000 0.004879 33 H -0.000010 0.000000 0.000000 0.000000 0.000000 0.004939 34 H 0.000025 0.000000 0.000000 -0.000001 -0.000113 0.000433 35 C -0.002188 -0.000155 -0.000001 0.000297 -0.017437 -0.170756 36 C 0.003630 -0.000039 -0.000033 0.000098 0.041358 0.330409 37 O 0.000001 0.000000 0.000000 0.000000 -0.000159 -0.003215 38 C -0.000002 0.000000 0.000000 0.000001 0.000347 -0.062875 39 C 0.000001 0.000000 0.000000 0.000000 0.000045 0.011528 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000027 41 H 0.000000 0.000000 0.000000 0.000000 -0.000001 -0.000007 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000063 43 H 0.000000 0.000000 0.000000 0.000000 -0.000002 -0.001405 44 H 0.000000 0.000000 0.000000 0.000000 0.000006 -0.000173 45 O -0.000005 0.000000 0.000000 0.000001 -0.000229 0.032195 46 H -0.000013 -0.000001 -0.000001 0.000032 0.000110 -0.098079 25 26 27 28 29 30 1 P -0.554879 0.175082 -0.322276 0.053843 -0.506225 -0.019375 2 C 0.159504 0.226250 -0.055889 -0.493864 0.393556 0.039104 3 C 0.042684 -0.001344 0.043623 -0.052306 -0.020189 -0.004724 4 C 0.068341 -0.009426 -0.004916 0.162082 -0.216253 -0.007364 5 C 0.007987 0.002334 -0.002651 0.006930 0.022033 -0.006213 6 C -0.023837 0.012874 0.004027 0.012155 -0.012425 -0.001612 7 C -0.033057 0.005503 0.012585 0.030510 0.104854 -0.006593 8 H -0.002083 -0.000479 -0.000120 -0.001463 -0.004064 0.000025 9 H 0.000002 0.000000 -0.000002 0.000003 0.000107 -0.000010 10 H 0.000011 0.000000 -0.000003 -0.000022 -0.000022 0.000003 11 H -0.000287 -0.000166 0.000055 -0.000901 -0.001053 0.000049 12 H 0.003199 0.000425 0.000789 0.004248 0.020228 -0.003345 13 C 0.081026 -0.256801 -0.041296 0.535926 -0.283789 -0.036331 14 C 0.020584 0.026802 0.019070 0.016632 -0.037022 0.000084 15 C 0.062159 0.033559 0.002469 0.009280 0.025886 -0.001632 16 C -0.007475 -0.003402 -0.004818 0.001968 0.004068 -0.000185 17 C 0.065508 0.004464 -0.017040 0.117914 -0.053546 0.006035 18 C 0.061469 0.171836 0.017283 -0.325014 0.580988 0.001109 19 H -0.006408 -0.013153 -0.002504 0.039648 -0.001737 -0.002678 20 H -0.000064 -0.000134 0.000056 -0.000310 -0.000466 0.000022 21 H 0.000106 0.000021 0.000009 -0.000056 -0.000066 0.000000 22 H -0.000053 -0.000025 -0.000005 0.000047 0.000291 0.000000 23 H -0.005141 -0.001909 -0.000142 -0.000152 -0.000789 -0.000022 24 C -0.030639 -1.212800 -0.099135 -1.143762 0.178746 -0.002105 25 C 6.524294 -0.428256 -0.254853 0.684091 -0.554481 0.005550 26 C -0.428256 6.790409 0.640152 -0.429821 0.466590 -0.006431 27 C -0.254853 0.640152 5.359231 0.479453 -0.121629 0.018871 28 C 0.684091 -0.429821 0.479453 7.730176 -1.414063 -0.080064 29 C -0.554481 0.466590 -0.121629 -1.414063 7.619553 0.398639 30 H 0.005550 -0.006431 0.018871 -0.080064 0.398639 0.572596 31 H 0.001247 0.006206 -0.063182 0.368580 0.004186 -0.005644 32 H 0.003321 -0.041174 0.412460 -0.038312 -0.004419 -0.000573 33 H -0.004897 0.389897 -0.068310 0.013131 0.001984 0.000096 34 H 0.360827 -0.032385 0.027856 -0.016832 0.006584 0.000358 35 C 0.224750 0.005620 0.012801 0.240296 -0.397476 0.010256 36 C -0.155553 -0.045435 0.033662 -0.168973 0.317753 -0.001797 37 O 0.003639 -0.003702 -0.000657 -0.001355 0.006191 -0.000023 38 C 0.006412 0.008906 -0.001979 0.001600 0.014311 -0.000094 39 C -0.003376 0.001407 0.001029 -0.000299 -0.000604 0.000005 40 H -0.000033 0.000005 0.000001 0.000002 0.000001 0.000000 41 H 0.000027 0.000045 0.000001 0.000000 -0.000025 0.000000 42 H 0.000366 -0.000261 -0.000018 -0.000006 0.000062 0.000000 43 H -0.000172 0.001972 0.000158 0.000030 -0.000967 0.000000 44 H -0.000162 -0.000439 -0.000002 0.000067 0.000460 0.000000 45 O 0.001764 0.003673 -0.001576 -0.016376 -0.006364 -0.000022 46 H 0.006458 0.006401 -0.002842 0.001501 -0.000006 -0.000042 31 32 33 34 35 36 1 P -0.001611 -0.001229 0.001095 -0.034783 -0.728088 -0.271431 2 C 0.002611 0.000187 0.000140 0.003459 -0.768529 0.199367 3 C 0.000215 0.000216 -0.000200 0.001344 0.279897 0.044067 4 C -0.000545 0.000035 -0.000013 0.000134 0.407809 -0.254533 5 C -0.000084 0.000006 -0.000003 -0.000200 -0.072149 0.064624 6 C -0.000041 -0.000003 -0.000005 -0.000070 0.183571 -0.071856 7 C -0.000122 -0.000003 -0.000026 -0.000966 -0.175616 0.301960 8 H 0.000000 0.000000 0.000000 -0.000003 -0.010623 -0.000419 9 H 0.000000 0.000000 0.000000 0.000000 0.000187 -0.000416 10 H 0.000000 0.000000 0.000000 0.000000 0.000331 -0.000114 11 H 0.000000 0.000000 0.000000 0.000000 0.000066 -0.000372 12 H 0.000020 -0.000002 -0.000005 -0.000104 0.005834 -0.009649 13 C -0.000582 0.000628 -0.000571 -0.007696 -0.414000 -0.051961 14 C -0.000004 -0.000016 -0.000157 -0.005735 1.093672 -0.909217 15 C 0.000002 0.000003 -0.000013 -0.004156 0.134913 -0.348799 16 C -0.000027 0.000007 0.000016 -0.000979 -0.026624 0.067527 17 C -0.000022 -0.000013 0.000057 0.000656 0.201804 -0.092797 18 C 0.000191 -0.000321 0.000560 -0.009324 -1.276409 1.140968 19 H -0.000065 0.000010 -0.000010 0.000025 -0.002188 0.003630 20 H 0.000000 0.000000 0.000000 0.000000 -0.000155 -0.000039 21 H 0.000000 0.000000 0.000000 0.000000 -0.000001 -0.000033 22 H 0.000000 0.000000 0.000000 -0.000001 0.000297 0.000098 23 H 0.000000 0.000000 0.000000 -0.000113 -0.017437 0.041358 24 C 0.018941 0.004879 0.004939 0.000433 -0.170756 0.330409 25 C 0.001247 0.003321 -0.004897 0.360827 0.224750 -0.155553 26 C 0.006206 -0.041174 0.389897 -0.032385 0.005620 -0.045435 27 C -0.063182 0.412460 -0.068310 0.027856 0.012801 0.033662 28 C 0.368580 -0.038312 0.013131 -0.016832 0.240296 -0.168973 29 C 0.004186 -0.004419 0.001984 0.006584 -0.397476 0.317753 30 H -0.005644 -0.000573 0.000096 0.000358 0.010256 -0.001797 31 H 0.594129 -0.007971 -0.000427 0.000110 0.000720 -0.000147 32 H -0.007971 0.595751 -0.008096 -0.000497 0.000123 -0.000054 33 H -0.000427 -0.008096 0.589787 -0.006688 -0.001315 0.001560 34 H 0.000110 -0.000497 -0.006688 0.543159 0.044315 -0.003114 35 C 0.000720 0.000123 -0.001315 0.044315 14.672092 -5.733195 36 C -0.000147 -0.000054 0.001560 -0.003114 -5.733195 10.193169 37 O 0.000000 0.000000 -0.000013 -0.000517 -0.482429 0.597712 38 C -0.000001 0.000001 0.000074 -0.002448 -0.701665 0.053631 39 C 0.000000 -0.000001 0.000002 0.000099 -0.014334 0.175531 40 H 0.000000 0.000000 0.000000 0.000000 0.004110 0.005528 41 H 0.000000 0.000000 0.000000 -0.000002 0.008705 -0.010604 42 H 0.000000 0.000000 0.000000 0.000003 -0.007608 -0.001592 43 H 0.000000 0.000000 0.000001 -0.000015 0.056367 -0.060790 44 H 0.000000 0.000000 0.000000 0.000004 0.024831 -0.017579 45 O -0.000007 -0.000001 0.000002 -0.000687 -0.296585 0.654670 46 H 0.000000 0.000000 0.000019 -0.000571 0.270451 0.021520 37 38 39 40 41 42 1 P -0.052251 0.131531 -0.048195 -0.000166 -0.000297 0.000600 2 C 0.039475 0.036220 -0.011931 -0.000106 0.000083 0.000036 3 C -0.007284 -0.016706 0.005405 0.000031 0.000033 -0.000119 4 C -0.010998 -0.006568 0.002956 -0.000013 0.000032 -0.000026 5 C 0.001339 0.002191 -0.000042 -0.000004 0.000000 0.000002 6 C 0.002467 -0.007412 0.000743 0.000008 -0.000004 -0.000007 7 C 0.007148 0.010254 0.002124 0.000014 -0.000005 -0.000030 8 H 0.000083 -0.000117 -0.000028 0.000000 0.000000 0.000000 9 H 0.000000 -0.000006 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 -0.000058 -0.000001 0.000000 0.000000 0.000000 12 H 0.000313 -0.001871 -0.000200 0.000000 0.000000 0.000000 13 C -0.008524 0.032792 -0.005633 -0.000005 -0.000290 0.000280 14 C -0.001574 -0.026645 0.002329 0.000010 0.000335 -0.000208 15 C 0.000643 -0.004610 0.000496 0.000001 0.000043 -0.000015 16 C 0.000434 0.000354 0.000031 0.000000 0.000000 0.000000 17 C -0.000396 -0.001051 0.000048 0.000000 0.000000 -0.000001 18 C 0.012906 0.022336 -0.000576 -0.000004 -0.000003 0.000000 19 H 0.000001 -0.000002 0.000001 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 0.000001 0.000000 0.000000 0.000000 0.000000 23 H -0.000159 0.000347 0.000045 0.000000 -0.000001 0.000000 24 C -0.003215 -0.062875 0.011528 0.000027 -0.000007 -0.000063 25 C 0.003639 0.006412 -0.003376 -0.000033 0.000027 0.000366 26 C -0.003702 0.008906 0.001407 0.000005 0.000045 -0.000261 27 C -0.000657 -0.001979 0.001029 0.000001 0.000001 -0.000018 28 C -0.001355 0.001600 -0.000299 0.000002 0.000000 -0.000006 29 C 0.006191 0.014311 -0.000604 0.000001 -0.000025 0.000062 30 H -0.000023 -0.000094 0.000005 0.000000 0.000000 0.000000 31 H 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000001 -0.000001 0.000000 0.000000 0.000000 33 H -0.000013 0.000074 0.000002 0.000000 0.000000 0.000000 34 H -0.000517 -0.002448 0.000099 0.000000 -0.000002 0.000003 35 C -0.482429 -0.701665 -0.014334 0.004110 0.008705 -0.007608 36 C 0.597712 0.053631 0.175531 0.005528 -0.010604 -0.001592 37 O 8.370725 0.190760 -0.051136 0.011268 -0.000837 -0.001542 38 C 0.190760 5.554321 -0.078388 -0.071126 -0.030094 -0.024784 39 C -0.051136 -0.078388 5.349606 0.425499 0.407042 0.408102 40 H 0.011268 -0.071126 0.425499 0.570853 -0.029258 -0.029577 41 H -0.000837 -0.030094 0.407042 -0.029258 0.570272 -0.032517 42 H -0.001542 -0.024784 0.408102 -0.029577 -0.032517 0.574782 43 H -0.042149 0.424444 -0.044429 -0.003266 0.007311 -0.007886 44 H -0.044759 0.442011 -0.048198 -0.003247 -0.007824 0.007317 45 O -0.136580 -0.061746 0.018822 0.000549 -0.000357 -0.000617 46 H -0.003058 0.013832 -0.002588 0.000000 -0.000001 0.000006 43 44 45 46 1 P 0.003936 -0.005361 -0.060219 0.029236 2 C -0.002614 0.001551 0.076025 0.027432 3 C 0.000954 -0.002006 0.010265 0.001065 4 C 0.003069 -0.001239 -0.026492 0.002461 5 C 0.000084 0.000229 0.003444 -0.000739 6 C 0.000043 -0.000777 -0.006063 -0.005537 7 C 0.000250 -0.000609 0.016512 -0.015309 8 H -0.000001 0.000001 -0.000221 -0.000191 9 H 0.000000 0.000000 -0.000046 -0.000001 10 H 0.000000 0.000000 0.000002 0.000000 11 H 0.000000 0.000000 0.000065 0.000000 12 H -0.000061 0.000027 -0.008312 -0.000135 13 C -0.001689 0.002071 0.012924 0.106648 14 C 0.001240 -0.000953 -0.016914 -0.053981 15 C 0.000083 -0.000074 -0.001394 -0.033576 16 C -0.000001 -0.000003 0.000129 -0.004353 17 C 0.000005 -0.000006 -0.001963 0.002512 18 C -0.000049 -0.000196 0.018588 0.009491 19 H 0.000000 0.000000 -0.000005 -0.000013 20 H 0.000000 0.000000 0.000000 -0.000001 21 H 0.000000 0.000000 0.000000 -0.000001 22 H 0.000000 0.000000 0.000001 0.000032 23 H -0.000002 0.000006 -0.000229 0.000110 24 C -0.001405 -0.000173 0.032195 -0.098079 25 C -0.000172 -0.000162 0.001764 0.006458 26 C 0.001972 -0.000439 0.003673 0.006401 27 C 0.000158 -0.000002 -0.001576 -0.002842 28 C 0.000030 0.000067 -0.016376 0.001501 29 C -0.000967 0.000460 -0.006364 -0.000006 30 H 0.000000 0.000000 -0.000022 -0.000042 31 H 0.000000 0.000000 -0.000007 0.000000 32 H 0.000000 0.000000 -0.000001 0.000000 33 H 0.000001 0.000000 0.000002 0.000019 34 H -0.000015 0.000004 -0.000687 -0.000571 35 C 0.056367 0.024831 -0.296585 0.270451 36 C -0.060790 -0.017579 0.654670 0.021520 37 O -0.042149 -0.044759 -0.136580 -0.003058 38 C 0.424444 0.442011 -0.061746 0.013832 39 C -0.044429 -0.048198 0.018822 -0.002588 40 H -0.003266 -0.003247 0.000549 0.000000 41 H 0.007311 -0.007824 -0.000357 -0.000001 42 H -0.007886 0.007317 -0.000617 0.000006 43 H 0.601734 -0.043438 -0.009237 0.000072 44 H -0.043438 0.590791 -0.011726 0.000052 45 O -0.009237 -0.011726 8.304571 0.010569 46 H 0.000072 0.000052 0.010569 0.607962 Mulliken charges: 1 1 P 1.415026 2 C 0.807246 3 C -0.414634 4 C -0.227503 5 C -0.057375 6 C -0.261101 7 C -0.458236 8 H 0.116271 9 H 0.079798 10 H 0.080608 11 H 0.080064 12 H 0.130473 13 C 0.688083 14 C -0.288453 15 C -0.357797 16 C -0.017257 17 C -0.211461 18 C -0.453681 19 H 0.114611 20 H 0.084890 21 H 0.086067 22 H 0.088433 23 H 0.145275 24 C 1.175636 25 C -0.329618 26 C -0.492886 27 C -0.019799 28 C -0.326162 29 C -0.529393 30 H 0.134076 31 H 0.083323 32 H 0.085056 33 H 0.087390 34 H 0.138520 35 C -0.586636 36 C -0.038276 37 O -0.391944 38 C 0.153917 39 C -0.502896 40 H 0.118896 41 H 0.118194 42 H 0.115320 43 H 0.116417 44 H 0.119351 45 O -0.501031 46 H 0.103196 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 1.415026 2 C 0.807246 3 C -0.284161 4 C -0.147439 5 C 0.023233 6 C -0.181303 7 C -0.341965 13 C 0.688083 14 C -0.143178 15 C -0.269363 16 C 0.068810 17 C -0.126570 18 C -0.339070 24 C 1.175636 25 C -0.191098 26 C -0.405496 27 C 0.065257 28 C -0.242839 29 C -0.395318 35 C -0.483440 36 C -0.038276 37 O -0.391944 38 C 0.389685 39 C -0.150485 45 O -0.501031 Electronic spatial extent (au): = 8905.5203 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6491 Y= 1.7817 Z= 1.1356 Tot= 6.0313 Quadrupole moment (field-independent basis, Debye-Ang): XX= -151.0410 YY= -141.7539 ZZ= -143.8353 XY= 4.4082 XZ= 4.5982 YZ= 4.0468 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4976 YY= 3.7895 ZZ= 1.7082 XY= 4.4082 XZ= 4.5982 YZ= 4.0468 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.1120 YYY= 12.9883 ZZZ= 7.9636 XYY= 5.8503 XXY= 8.2078 XXZ= -26.7494 XZZ= -22.4170 YZZ= -13.7167 YYZ= 30.0836 XYZ= -9.4703 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5365.3189 YYYY= -3303.7912 ZZZZ= -2839.5177 XXXY= -64.5370 XXXZ= 100.9169 YYYX= 85.2408 YYYZ= 11.3677 ZZZX= 90.0669 ZZZY= 32.0951 XXYY= -1620.1303 XXZZ= -1418.4197 YYZZ= -1013.6263 XXYZ= 51.6326 YYXZ= -38.1708 ZZXY= -15.7914 N-N= 2.306939963683D+03 E-N=-7.757707409329D+03 KE= 1.340391784103D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.003202679 -0.072922813 -0.017529493 2 6 0.005566483 0.010416351 -0.036447498 3 6 0.061970726 0.003765289 -0.027463283 4 6 0.054686737 0.000184907 0.031095444 5 6 -0.000690449 -0.000598160 0.064288773 6 6 -0.055231644 -0.003673396 0.031268776 7 6 -0.059992858 0.000508474 -0.031337108 8 1 0.011249191 0.001171486 0.003983243 9 1 0.009761649 0.000279803 -0.006847515 10 1 0.000028203 0.000351478 -0.011661064 11 1 -0.009856681 -0.000458815 -0.007010244 12 1 -0.012386007 -0.000951437 0.004489761 13 6 0.034348937 -0.018545221 0.011722348 14 6 -0.006763336 -0.069767610 0.002296751 15 6 -0.052498622 -0.031319713 -0.014141674 16 6 -0.053503098 0.031254999 -0.019629250 17 6 0.000046938 0.064745495 -0.002738948 18 6 0.051638160 0.040097371 0.013965760 19 1 -0.007873348 -0.007619022 -0.003650204 20 1 0.000936683 -0.012145265 0.000823261 21 1 0.010075898 -0.005794506 0.003193025 22 1 0.010598777 0.005141449 0.002830841 23 1 0.005277686 0.011668777 -0.000539315 24 6 -0.030816779 -0.006594584 0.022445773 25 6 -0.023660216 -0.054017546 -0.037052704 26 6 0.023284117 -0.018937405 -0.054642292 27 6 0.051438938 0.030781810 -0.025153745 28 6 0.025618429 0.052258380 0.030140149 29 6 -0.020185024 0.027630635 0.056254626 30 1 0.004023017 -0.005584832 -0.009130785 31 1 -0.005040563 -0.009391301 -0.004625029 32 1 -0.008980917 -0.005764289 0.005114024 33 1 -0.005612549 0.002649208 0.010680168 34 1 0.002586065 0.007094917 0.010236723 35 6 -0.045066756 0.045020448 -0.054796147 36 6 0.016477041 -0.012939902 0.023382577 37 8 -0.014067253 0.005571369 -0.020111139 38 6 0.010479835 -0.011555316 0.012888790 39 6 -0.001641058 -0.003217401 -0.007439494 40 1 -0.007280132 0.010853476 -0.003289401 41 1 0.011872065 0.005711128 0.002570170 42 1 -0.005599548 -0.004257728 0.011405482 43 1 -0.014310902 -0.006448914 0.001306731 44 1 0.010013377 0.006827629 -0.010229979 45 8 0.032153297 -0.010531948 0.041251741 46 1 0.000128170 0.009052246 0.007831372 ------------------------------------------------------------------- Cartesian Forces: Max 0.072922813 RMS 0.025582870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058372831 RMS 0.016644980 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00322 0.01186 0.01217 0.01241 0.01306 Eigenvalues --- 0.01499 0.02046 0.02067 0.02149 0.02160 Eigenvalues --- 0.02172 0.02444 0.02633 0.02814 0.02814 Eigenvalues --- 0.02815 0.02826 0.02826 0.02827 0.02830 Eigenvalues --- 0.02832 0.02832 0.02846 0.02846 0.02847 Eigenvalues --- 0.02857 0.02859 0.02859 0.02860 0.02860 Eigenvalues --- 0.02861 0.02864 0.02864 0.02866 0.02868 Eigenvalues --- 0.02868 0.02871 0.05310 0.05497 0.05511 Eigenvalues --- 0.05825 0.06762 0.07274 0.07508 0.11256 Eigenvalues --- 0.13668 0.15391 0.15999 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16859 0.17286 0.21997 0.21997 0.21998 Eigenvalues --- 0.22000 0.22000 0.22000 0.22065 0.22182 Eigenvalues --- 0.23467 0.23467 0.23467 0.24973 0.24973 Eigenvalues --- 0.24973 0.24999 0.25000 0.25000 0.26244 Eigenvalues --- 0.26435 0.26580 0.26980 0.29095 0.31731 Eigenvalues --- 0.31765 0.32110 0.32129 0.32140 0.33208 Eigenvalues --- 0.33218 0.33224 0.33246 0.33255 0.33259 Eigenvalues --- 0.33269 0.33277 0.33283 0.33302 0.33312 Eigenvalues --- 0.33321 0.33323 0.33354 0.33390 0.33466 Eigenvalues --- 0.43288 0.49922 0.49932 0.49951 0.50217 Eigenvalues --- 0.50236 0.50247 0.50671 0.53173 0.56089 Eigenvalues --- 0.56095 0.56112 0.56492 0.56498 0.56514 Eigenvalues --- 0.56654 0.56660 0.56697 0.56905 0.56907 Eigenvalues --- 0.56946 0.99102 RFO step: Lambda=-1.10424082D-01 EMin= 3.21730635D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.688 Iteration 1 RMS(Cart)= 0.07433847 RMS(Int)= 0.00082468 Iteration 2 RMS(Cart)= 0.00201834 RMS(Int)= 0.00006423 Iteration 3 RMS(Cart)= 0.00000164 RMS(Int)= 0.00006422 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.39051 0.01435 0.00000 0.02626 0.02626 3.41677 R2 3.39846 0.01185 0.00000 0.02188 0.02188 3.42034 R3 3.39393 0.01783 0.00000 0.03274 0.03274 3.42667 R4 3.38124 -0.03362 0.00000 -0.06087 -0.06087 3.32038 R5 2.54211 0.05405 0.00000 0.05541 0.05541 2.59753 R6 2.54369 0.05272 0.00000 0.05419 0.05419 2.59787 R7 2.53677 0.05017 0.00000 0.05100 0.05100 2.58778 R8 2.08508 -0.01307 0.00000 -0.02028 -0.02028 2.06480 R9 2.53422 0.05431 0.00000 0.05501 0.05501 2.58923 R10 2.08599 -0.01206 0.00000 -0.01874 -0.01874 2.06725 R11 2.53452 0.05397 0.00000 0.05469 0.05469 2.58921 R12 2.08582 -0.01166 0.00000 -0.01812 -0.01812 2.06770 R13 2.53630 0.05100 0.00000 0.05179 0.05179 2.58809 R14 2.08567 -0.01186 0.00000 -0.01842 -0.01842 2.06725 R15 2.08524 -0.01180 0.00000 -0.01832 -0.01832 2.06692 R16 2.54286 0.05325 0.00000 0.05467 0.05467 2.59754 R17 2.54252 0.05599 0.00000 0.05749 0.05749 2.60001 R18 2.53748 0.05196 0.00000 0.05285 0.05285 2.59032 R19 2.08487 -0.01188 0.00000 -0.01843 -0.01843 2.06644 R20 2.53410 0.05484 0.00000 0.05548 0.05548 2.58957 R21 2.08606 -0.01205 0.00000 -0.01873 -0.01873 2.06733 R22 2.53456 0.05463 0.00000 0.05535 0.05535 2.58991 R23 2.08688 -0.01205 0.00000 -0.01874 -0.01874 2.06814 R24 2.53622 0.05137 0.00000 0.05220 0.05220 2.58842 R25 2.08671 -0.01217 0.00000 -0.01892 -0.01892 2.06778 R26 2.08371 -0.01135 0.00000 -0.01759 -0.01759 2.06613 R27 2.54305 0.05170 0.00000 0.05305 0.05305 2.59610 R28 2.54290 0.05837 0.00000 0.06001 0.06001 2.60291 R29 2.53690 0.05138 0.00000 0.05214 0.05214 2.58904 R30 2.08434 -0.01161 0.00000 -0.01801 -0.01801 2.06633 R31 2.53372 0.05589 0.00000 0.05648 0.05648 2.59020 R32 2.08659 -0.01226 0.00000 -0.01907 -0.01907 2.06752 R33 2.53401 0.05408 0.00000 0.05478 0.05478 2.58879 R34 2.08621 -0.01182 0.00000 -0.01837 -0.01837 2.06784 R35 2.53692 0.05176 0.00000 0.05273 0.05274 2.58965 R36 2.08558 -0.01158 0.00000 -0.01798 -0.01798 2.06760 R37 2.08492 -0.01130 0.00000 -0.01754 -0.01754 2.06738 R38 2.56793 0.05501 0.00000 0.05896 0.05896 2.62689 R39 2.08241 -0.00856 0.00000 -0.01323 -0.01323 2.06917 R40 2.59194 0.00236 0.00000 0.00263 0.00263 2.59457 R41 2.29000 0.04953 0.00000 0.03095 0.03095 2.32096 R42 2.67316 0.00644 0.00000 0.00815 0.00815 2.68131 R43 2.89805 -0.00919 0.00000 -0.01576 -0.01576 2.88229 R44 2.11339 -0.01512 0.00000 -0.02433 -0.02433 2.08906 R45 2.11276 -0.01512 0.00000 -0.02431 -0.02431 2.08846 R46 2.10589 -0.01332 0.00000 -0.02124 -0.02124 2.08465 R47 2.10608 -0.01341 0.00000 -0.02138 -0.02138 2.08469 R48 2.10642 -0.01340 0.00000 -0.02137 -0.02137 2.08505 A1 1.89271 0.00315 0.00000 0.00283 0.00268 1.89538 A2 1.96298 -0.01140 0.00000 -0.02963 -0.02995 1.93303 A3 1.90478 0.00705 0.00000 0.02277 0.02294 1.92772 A4 1.89199 -0.00072 0.00000 -0.00708 -0.00713 1.88486 A5 1.90556 -0.00849 0.00000 -0.01938 -0.01931 1.88625 A6 1.90512 0.01014 0.00000 0.02977 0.02990 1.93502 A7 2.11874 0.00143 0.00000 0.00276 0.00276 2.12150 A8 2.09627 -0.00467 0.00000 -0.00889 -0.00889 2.08738 A9 2.06728 0.00323 0.00000 0.00610 0.00610 2.07338 A10 2.10989 -0.00209 0.00000 -0.00434 -0.00434 2.10555 A11 2.11176 -0.00078 0.00000 -0.00249 -0.00250 2.10926 A12 2.06153 0.00287 0.00000 0.00681 0.00681 2.06834 A13 2.09658 0.00002 0.00000 0.00026 0.00026 2.09684 A14 2.09439 -0.00108 0.00000 -0.00284 -0.00284 2.09155 A15 2.09220 0.00105 0.00000 0.00257 0.00257 2.09477 A16 2.08586 0.00092 0.00000 0.00220 0.00220 2.08806 A17 2.09845 -0.00035 0.00000 -0.00083 -0.00083 2.09762 A18 2.09884 -0.00056 0.00000 -0.00137 -0.00137 2.09747 A19 2.09707 -0.00038 0.00000 -0.00060 -0.00060 2.09646 A20 2.09069 0.00144 0.00000 0.00348 0.00348 2.09417 A21 2.09541 -0.00106 0.00000 -0.00287 -0.00287 2.09255 A22 2.10919 -0.00167 0.00000 -0.00346 -0.00347 2.10572 A23 2.11359 -0.00120 0.00000 -0.00346 -0.00345 2.11014 A24 2.06040 0.00287 0.00000 0.00692 0.00692 2.06732 A25 2.11602 -0.00566 0.00000 -0.01082 -0.01083 2.10519 A26 2.10012 0.00226 0.00000 0.00432 0.00432 2.10444 A27 2.06613 0.00342 0.00000 0.00663 0.00663 2.07276 A28 2.10986 -0.00244 0.00000 -0.00508 -0.00509 2.10477 A29 2.11355 -0.00367 0.00000 -0.00990 -0.00990 2.10366 A30 2.05976 0.00611 0.00000 0.01499 0.01499 2.07475 A31 2.09724 0.00028 0.00000 0.00062 0.00061 2.09786 A32 2.09541 -0.00142 0.00000 -0.00358 -0.00358 2.09184 A33 2.09049 0.00115 0.00000 0.00297 0.00297 2.09347 A34 2.08506 0.00126 0.00000 0.00277 0.00277 2.08783 A35 2.09955 -0.00055 0.00000 -0.00119 -0.00119 2.09836 A36 2.09850 -0.00069 0.00000 -0.00155 -0.00155 2.09695 A37 2.09692 -0.00061 0.00000 -0.00106 -0.00106 2.09586 A38 2.09141 0.00129 0.00000 0.00304 0.00304 2.09446 A39 2.09481 -0.00067 0.00000 -0.00197 -0.00197 2.09284 A40 2.11074 -0.00188 0.00000 -0.00375 -0.00375 2.10699 A41 2.11338 -0.00077 0.00000 -0.00247 -0.00248 2.11090 A42 2.05906 0.00265 0.00000 0.00622 0.00622 2.06529 A43 2.10226 -0.00791 0.00000 -0.01510 -0.01511 2.08715 A44 2.11604 0.00516 0.00000 0.00988 0.00988 2.12592 A45 2.06397 0.00277 0.00000 0.00534 0.00534 2.06931 A46 2.11221 -0.00239 0.00000 -0.00524 -0.00525 2.10697 A47 2.11377 -0.00368 0.00000 -0.00979 -0.00979 2.10397 A48 2.05720 0.00608 0.00000 0.01505 0.01505 2.07224 A49 2.09633 0.00109 0.00000 0.00207 0.00206 2.09839 A50 2.09737 -0.00208 0.00000 -0.00495 -0.00495 2.09243 A51 2.08945 0.00100 0.00000 0.00290 0.00290 2.09235 A52 2.08507 0.00116 0.00000 0.00257 0.00256 2.08763 A53 2.09882 -0.00037 0.00000 -0.00074 -0.00074 2.09808 A54 2.09926 -0.00079 0.00000 -0.00180 -0.00180 2.09745 A55 2.09722 -0.00151 0.00000 -0.00272 -0.00271 2.09451 A56 2.09034 0.00169 0.00000 0.00374 0.00374 2.09407 A57 2.09559 -0.00018 0.00000 -0.00101 -0.00101 2.09458 A58 2.11124 -0.00111 0.00000 -0.00194 -0.00194 2.10931 A59 2.11079 -0.00083 0.00000 -0.00255 -0.00256 2.10823 A60 2.06115 0.00194 0.00000 0.00450 0.00450 2.06565 A61 2.16916 -0.00799 0.00000 -0.01628 -0.01627 2.15289 A62 2.03688 -0.00337 0.00000 -0.01047 -0.01045 2.02642 A63 2.01740 0.01122 0.00000 0.02757 0.02757 2.04497 A64 2.10369 -0.03876 0.00000 -0.07399 -0.07400 2.02969 A65 2.08440 0.04124 0.00000 0.07878 0.07878 2.16317 A66 2.09499 -0.00247 0.00000 -0.00469 -0.00470 2.09030 A67 2.04635 -0.00720 0.00000 -0.01374 -0.01374 2.03261 A68 1.89545 -0.00572 0.00000 -0.01076 -0.01074 1.88471 A69 1.90708 0.00193 0.00000 0.00428 0.00430 1.91139 A70 1.90932 0.00172 0.00000 0.00399 0.00402 1.91333 A71 1.92020 0.00277 0.00000 0.00663 0.00663 1.92683 A72 1.91496 0.00348 0.00000 0.00876 0.00877 1.92372 A73 1.91664 -0.00419 0.00000 -0.01286 -0.01287 1.90377 A74 1.93562 -0.00298 0.00000 -0.00778 -0.00778 1.92783 A75 1.93739 0.00017 0.00000 0.00056 0.00055 1.93795 A76 1.93600 0.00069 0.00000 0.00183 0.00183 1.93783 A77 1.88181 0.00139 0.00000 0.00343 0.00342 1.88524 A78 1.88512 0.00102 0.00000 0.00237 0.00237 1.88749 A79 1.88579 -0.00018 0.00000 -0.00012 -0.00013 1.88566 D1 -2.61795 -0.00018 0.00000 0.00164 0.00162 -2.61632 D2 0.56984 -0.00008 0.00000 0.00235 0.00232 0.57216 D3 -0.52577 -0.00606 0.00000 -0.02375 -0.02357 -0.54934 D4 2.66201 -0.00597 0.00000 -0.02303 -0.02286 2.63915 D5 1.59115 0.00418 0.00000 0.01029 0.01014 1.60129 D6 -1.50426 0.00427 0.00000 0.01100 0.01085 -1.49341 D7 -1.64685 -0.00645 0.00000 -0.02142 -0.02150 -1.66835 D8 1.44809 -0.00575 0.00000 -0.01803 -0.01812 1.42996 D9 2.50034 0.00594 0.00000 0.01718 0.01731 2.51765 D10 -0.68791 0.00663 0.00000 0.02057 0.02069 -0.66722 D11 0.42675 -0.00099 0.00000 -0.00346 -0.00349 0.42327 D12 -2.76150 -0.00030 0.00000 -0.00007 -0.00011 -2.76161 D13 2.57874 0.00307 0.00000 0.01136 0.01112 2.58986 D14 -0.60966 0.00372 0.00000 0.01454 0.01429 -0.59538 D15 -1.61185 -0.00056 0.00000 -0.00826 -0.00811 -1.61996 D16 1.48293 0.00008 0.00000 -0.00508 -0.00494 1.47799 D17 0.46202 -0.00540 0.00000 -0.01868 -0.01856 0.44346 D18 -2.72639 -0.00475 0.00000 -0.01550 -0.01539 -2.74178 D19 -0.82102 0.00152 0.00000 -0.00143 -0.00174 -0.82276 D20 2.70216 -0.00054 0.00000 -0.00996 -0.01030 2.69187 D21 -2.88708 -0.00145 0.00000 -0.00684 -0.00682 -2.89390 D22 0.63610 -0.00351 0.00000 -0.01537 -0.01538 0.62072 D23 1.33072 -0.00154 0.00000 -0.00434 -0.00401 1.32671 D24 -1.42929 -0.00360 0.00000 -0.01287 -0.01256 -1.44185 D25 -3.12908 0.00131 0.00000 0.00620 0.00620 -3.12288 D26 0.00928 0.00003 0.00000 -0.00010 -0.00008 0.00919 D27 -0.03293 0.00101 0.00000 0.00512 0.00512 -0.02781 D28 3.10542 -0.00027 0.00000 -0.00118 -0.00116 3.10426 D29 3.12911 -0.00126 0.00000 -0.00643 -0.00642 3.12269 D30 -0.01188 -0.00071 0.00000 -0.00364 -0.00365 -0.01553 D31 0.03235 -0.00113 0.00000 -0.00566 -0.00566 0.02669 D32 -3.10864 -0.00057 0.00000 -0.00288 -0.00289 -3.11153 D33 0.01268 -0.00043 0.00000 -0.00209 -0.00208 0.01060 D34 -3.13470 -0.00075 0.00000 -0.00365 -0.00364 -3.13835 D35 -3.12577 0.00083 0.00000 0.00405 0.00407 -3.12169 D36 0.01004 0.00051 0.00000 0.00249 0.00251 0.01254 D37 0.00884 -0.00015 0.00000 -0.00066 -0.00065 0.00819 D38 3.14035 -0.00001 0.00000 -0.00001 -0.00001 3.14034 D39 -3.12697 0.00018 0.00000 0.00092 0.00094 -3.12603 D40 0.00454 0.00032 0.00000 0.00157 0.00157 0.00611 D41 -0.00940 0.00002 0.00000 0.00010 0.00010 -0.00931 D42 3.12702 0.00018 0.00000 0.00085 0.00083 3.12786 D43 -3.14091 -0.00012 0.00000 -0.00055 -0.00055 -3.14146 D44 -0.00448 0.00004 0.00000 0.00019 0.00019 -0.00429 D45 -0.01153 0.00066 0.00000 0.00320 0.00319 -0.00835 D46 3.12948 0.00012 0.00000 0.00049 0.00048 3.12996 D47 3.13524 0.00050 0.00000 0.00243 0.00243 3.13767 D48 -0.00694 -0.00004 0.00000 -0.00027 -0.00028 -0.00722 D49 3.12652 -0.00018 0.00000 -0.00100 -0.00101 3.12551 D50 -0.00904 -0.00038 0.00000 -0.00191 -0.00192 -0.01096 D51 0.03070 -0.00083 0.00000 -0.00427 -0.00428 0.02642 D52 -3.10486 -0.00103 0.00000 -0.00519 -0.00519 -3.11005 D53 -3.12554 0.00048 0.00000 0.00193 0.00192 -3.12362 D54 0.01335 0.00058 0.00000 0.00250 0.00249 0.01583 D55 -0.02929 0.00091 0.00000 0.00476 0.00477 -0.02452 D56 3.10960 0.00102 0.00000 0.00533 0.00534 3.11494 D57 -0.01366 0.00032 0.00000 0.00150 0.00149 -0.01217 D58 3.13705 -0.00001 0.00000 -0.00003 -0.00003 3.13702 D59 3.12208 0.00048 0.00000 0.00231 0.00231 3.12439 D60 -0.01039 0.00016 0.00000 0.00078 0.00078 -0.00961 D61 -0.00549 0.00020 0.00000 0.00099 0.00099 -0.00450 D62 -3.13391 -0.00033 0.00000 -0.00160 -0.00160 -3.13551 D63 3.12701 0.00050 0.00000 0.00249 0.00249 3.12949 D64 -0.00141 -0.00002 0.00000 -0.00011 -0.00011 -0.00152 D65 0.00690 -0.00011 0.00000 -0.00049 -0.00048 0.00642 D66 -3.12512 -0.00053 0.00000 -0.00263 -0.00263 -3.12774 D67 3.13532 0.00042 0.00000 0.00211 0.00212 3.13744 D68 0.00331 0.00000 0.00000 -0.00003 -0.00003 0.00328 D69 0.01082 -0.00051 0.00000 -0.00253 -0.00253 0.00829 D70 -3.12815 -0.00060 0.00000 -0.00307 -0.00307 -3.13122 D71 -3.14037 -0.00007 0.00000 -0.00036 -0.00036 -3.14073 D72 0.00385 -0.00017 0.00000 -0.00090 -0.00090 0.00295 D73 3.12087 -0.00004 0.00000 -0.00053 -0.00055 3.12032 D74 -0.01581 -0.00081 0.00000 -0.00424 -0.00423 -0.02004 D75 0.02472 -0.00074 0.00000 -0.00376 -0.00376 0.02096 D76 -3.11197 -0.00151 0.00000 -0.00747 -0.00744 -3.11940 D77 -3.12404 0.00023 0.00000 0.00056 0.00055 -3.12349 D78 0.01542 0.00049 0.00000 0.00192 0.00190 0.01733 D79 -0.02826 0.00058 0.00000 0.00313 0.00315 -0.02511 D80 3.11120 0.00084 0.00000 0.00449 0.00451 3.11571 D81 -0.00776 0.00048 0.00000 0.00231 0.00231 -0.00546 D82 -3.14060 -0.00019 0.00000 -0.00089 -0.00089 -3.14149 D83 3.12907 0.00120 0.00000 0.00584 0.00585 3.13492 D84 -0.00376 0.00053 0.00000 0.00263 0.00265 -0.00111 D85 -0.00624 -0.00004 0.00000 -0.00014 -0.00014 -0.00638 D86 -3.13753 -0.00055 0.00000 -0.00267 -0.00267 -3.14020 D87 3.12663 0.00061 0.00000 0.00301 0.00302 3.12965 D88 -0.00466 0.00010 0.00000 0.00048 0.00049 -0.00417 D89 0.00273 -0.00011 0.00000 -0.00045 -0.00045 0.00228 D90 -3.13008 -0.00044 0.00000 -0.00221 -0.00221 -3.13229 D91 3.13401 0.00041 0.00000 0.00209 0.00210 3.13610 D92 0.00121 0.00007 0.00000 0.00033 0.00033 0.00153 D93 0.01490 -0.00023 0.00000 -0.00118 -0.00118 0.01371 D94 -3.12463 -0.00048 0.00000 -0.00250 -0.00250 -3.12713 D95 -3.13551 0.00012 0.00000 0.00061 0.00061 -3.13490 D96 0.00815 -0.00013 0.00000 -0.00070 -0.00071 0.00744 D97 -2.73987 -0.00253 0.00000 -0.01496 -0.01489 -2.75476 D98 0.41702 -0.00397 0.00000 -0.02271 -0.02275 0.39426 D99 0.02396 -0.00330 0.00000 -0.01385 -0.01381 0.01014 D100 -3.10235 -0.00473 0.00000 -0.02160 -0.02168 -3.12402 D101 -3.11128 0.00004 0.00000 0.00072 0.00084 -3.11044 D102 0.01493 0.00186 0.00000 0.00924 0.00912 0.02406 D103 3.10585 0.00028 0.00000 0.00101 0.00101 3.10685 D104 -1.08261 0.00136 0.00000 0.00514 0.00514 -1.07747 D105 1.01616 -0.00153 0.00000 -0.00553 -0.00553 1.01063 D106 3.13087 -0.00008 0.00000 -0.00036 -0.00036 3.13051 D107 -1.06076 -0.00019 0.00000 -0.00083 -0.00082 -1.06158 D108 1.03607 0.00015 0.00000 0.00060 0.00061 1.03667 D109 1.04432 -0.00059 0.00000 -0.00295 -0.00294 1.04138 D110 3.13588 -0.00071 0.00000 -0.00342 -0.00341 3.13247 D111 -1.05048 -0.00036 0.00000 -0.00199 -0.00198 -1.05246 D112 -1.06615 0.00062 0.00000 0.00317 0.00316 -1.06299 D113 1.02541 0.00050 0.00000 0.00270 0.00269 1.02810 D114 3.12223 0.00085 0.00000 0.00413 0.00412 3.12635 Item Value Threshold Converged? Maximum Force 0.058373 0.000450 NO RMS Force 0.016645 0.000300 NO Maximum Displacement 0.282492 0.001800 NO RMS Displacement 0.074570 0.001200 NO Predicted change in Energy=-5.517509D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.019946 -0.034510 0.012303 2 6 0 0.025910 0.012174 1.819769 3 6 0 1.199602 0.034611 2.534846 4 6 0 1.182454 0.047849 3.904067 5 6 0 -0.010650 0.026247 4.577405 6 6 0 -1.185248 -0.018401 3.873390 7 6 0 -1.165685 -0.030247 2.504021 8 1 0 -2.118897 -0.077340 1.969698 9 1 0 -2.140683 -0.048843 4.405297 10 1 0 -0.025176 0.035618 5.671449 11 1 0 2.124371 0.068758 4.460003 12 1 0 2.166218 0.033361 2.025414 13 6 0 -1.469048 0.805604 -0.581911 14 6 0 -2.600385 0.089247 -0.892256 15 6 0 -3.733783 0.727732 -1.324314 16 6 0 -3.754838 2.093187 -1.438029 17 6 0 -2.637845 2.817417 -1.112235 18 6 0 -1.505581 2.177274 -0.682851 19 1 0 -0.634271 2.783687 -0.421146 20 1 0 -2.651987 3.908902 -1.188305 21 1 0 -4.661315 2.603873 -1.777500 22 1 0 -4.626051 0.145271 -1.572101 23 1 0 -2.612722 -0.999771 -0.793951 24 6 0 1.460979 0.838701 -0.657800 25 6 0 2.018763 0.418740 -1.840944 26 6 0 3.092372 1.076606 -2.380984 27 6 0 3.621257 2.170869 -1.747247 28 6 0 3.065351 2.607957 -0.573949 29 6 0 1.988529 1.950480 -0.039033 30 1 0 1.557414 2.330910 0.891705 31 1 0 3.477217 3.486031 -0.067529 32 1 0 4.477924 2.696858 -2.179507 33 1 0 3.525818 0.730472 -3.324032 34 1 0 1.612520 -0.447498 -2.370322 35 6 0 -0.026702 -1.695535 -0.558755 36 6 0 0.798814 -2.697786 -0.062402 37 8 0 0.996114 -3.783427 -0.879441 38 6 0 1.806418 -4.826216 -0.360557 39 6 0 1.855124 -5.944653 -1.396460 40 1 0 2.486509 -6.775119 -1.037821 41 1 0 0.846329 -6.344319 -1.595433 42 1 0 2.273508 -5.582320 -2.350962 43 1 0 2.823113 -4.440032 -0.162355 44 1 0 1.371185 -5.199350 0.584287 45 8 0 1.335688 -2.659951 1.041593 46 1 0 -0.461127 -1.851646 -1.551651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.808079 0.000000 3 C 2.785604 1.374551 0.000000 4 C 4.062516 2.383939 1.369393 0.000000 5 C 4.565608 2.757914 2.374200 1.370163 0.000000 6 C 4.044842 2.384365 2.735329 2.368827 1.370150 7 C 2.759420 1.374736 2.366377 2.734956 2.374072 8 H 2.899635 2.151904 3.368139 3.828364 3.354932 9 H 4.895602 3.373841 3.829237 3.362115 2.138294 10 H 5.659761 3.852090 3.367249 2.140598 1.094181 11 H 4.921514 3.373066 2.136023 1.093942 2.138669 12 H 2.943417 2.150269 1.092643 2.120693 3.354319 13 C 1.809968 2.938111 4.174960 5.265800 5.417828 14 C 2.774830 3.776036 5.117413 6.108707 6.052098 15 C 4.056851 4.953037 6.301732 7.208856 7.013137 16 C 4.569416 5.407211 6.675923 7.556339 7.380829 17 C 4.057330 4.854032 5.980903 6.886833 6.860378 18 C 2.775332 3.646400 4.718325 5.727111 5.876396 19 H 2.925425 3.624751 4.433778 5.430724 5.742637 20 H 4.912350 5.603939 6.611106 7.452712 7.436066 21 H 5.663804 6.451925 7.716721 8.541844 8.285992 22 H 4.912021 5.758754 7.128639 7.983523 7.689767 23 H 2.917656 3.849409 5.165719 6.129620 6.055985 24 C 1.813315 2.980087 3.302706 4.638282 5.498468 25 C 2.763192 4.187790 4.468346 5.817399 6.742979 26 C 4.049963 5.308722 5.369703 6.648909 7.690980 27 C 4.574839 5.505459 5.363238 6.510939 7.602063 28 C 4.074410 4.658989 4.446091 5.491091 6.531726 29 C 2.796093 3.326266 3.304210 4.451718 5.386175 30 H 2.955058 2.929735 2.846213 3.798327 4.621112 31 H 4.934907 5.247961 4.885917 5.732418 6.760971 32 H 5.669036 6.559128 6.329302 7.408593 8.540217 33 H 4.899741 6.262906 6.342077 7.629072 8.685346 34 H 2.895471 4.503942 4.946069 6.308588 7.150526 35 C 1.757068 2.928553 3.750680 4.941481 5.417096 36 C 2.775833 3.388780 3.791085 4.839274 5.440900 37 O 3.975234 4.757480 5.126029 6.131505 6.730851 38 C 5.127470 5.597682 5.690274 6.506371 7.157625 39 C 6.346831 7.012413 7.185852 8.028583 8.649844 40 H 7.254136 7.764516 7.796955 8.525005 9.166523 41 H 6.563642 7.262348 7.607546 8.439034 8.911927 42 H 6.437526 7.331102 7.521589 8.486141 9.201938 43 H 5.224640 5.619190 5.471116 6.274443 7.102336 44 H 5.369225 5.522333 5.588244 6.212058 6.720218 45 O 3.111840 3.075927 3.083665 3.943275 4.640070 46 H 2.445274 3.882976 4.797441 6.006188 6.426098 6 7 8 9 10 6 C 0.000000 7 C 1.369560 0.000000 8 H 2.121136 1.093769 0.000000 9 H 1.093941 2.136778 2.435863 0.000000 10 H 2.140491 3.367151 4.254338 2.466910 0.000000 11 H 3.362334 3.828856 4.922224 4.267026 2.467641 12 H 3.827534 3.366703 4.286907 4.921381 4.253914 13 C 4.539739 3.211487 2.777157 5.104255 6.463912 14 C 4.972482 3.688812 2.906951 5.319254 7.051015 15 C 5.836769 4.671810 3.755864 5.997456 7.948176 16 C 6.266799 5.172276 4.358910 6.429483 8.287862 17 C 5.916786 4.832571 4.259957 6.237449 7.783496 18 C 5.067833 3.891636 3.534891 5.590009 6.866981 19 H 5.157355 4.093559 4.013194 5.795434 6.711378 20 H 6.572350 5.599934 5.113442 6.871213 8.304137 21 H 7.133857 6.122862 5.262536 7.184530 9.142022 22 H 6.443546 5.349739 4.345080 6.476421 8.581906 23 H 4.978438 3.729679 2.955080 5.306530 7.040513 24 C 5.316844 4.201374 4.534136 6.276516 6.550802 25 C 6.565851 5.405647 5.646886 7.518986 7.794904 26 C 7.655995 6.574149 6.886025 8.643212 8.697381 27 C 7.712778 6.770007 7.198575 8.716700 8.537729 28 C 6.689108 5.859666 6.368468 7.678168 7.427872 29 C 5.408919 4.509929 5.001799 6.387468 6.350693 30 H 4.683151 3.948404 4.525152 5.628896 5.533436 31 H 7.039209 6.366602 6.940058 8.003893 7.556982 32 H 8.722483 7.824503 8.272250 9.731622 9.433855 33 H 8.634688 7.520312 7.780677 9.615565 9.695930 34 H 6.855332 5.625988 5.735527 7.755931 8.221042 35 C 4.878414 3.667569 3.659086 5.641128 6.466247 36 C 5.158107 4.190650 4.416922 5.968071 6.405272 37 O 6.443847 5.496139 5.617470 7.191319 7.651294 38 C 7.070464 6.327758 6.587109 7.817689 7.960984 39 C 8.493270 7.701897 7.845331 9.186262 9.447460 40 H 9.124419 8.448459 8.666901 9.812299 9.884786 41 H 8.605380 7.792382 7.796009 9.195869 9.709310 42 H 9.036744 8.137838 8.262332 9.785268 10.060032 43 H 7.204514 6.516615 6.928362 8.048929 7.885269 44 H 6.647991 6.069655 6.350986 7.311707 7.431954 45 O 4.620820 3.912915 4.411963 5.497048 5.527532 46 H 5.772019 4.501374 4.277413 6.446412 7.478302 11 12 13 14 15 11 H 0.000000 12 H 2.435206 0.000000 13 C 6.235102 4.539786 0.000000 14 C 7.139357 5.588956 1.374557 0.000000 15 C 8.258967 6.820033 2.384586 1.370740 0.000000 16 C 8.570309 7.162209 2.759646 2.376217 1.370344 17 C 7.828388 6.377682 2.386362 2.737280 2.369143 18 C 6.638625 5.041148 1.375865 2.366919 2.734507 19 H 6.229491 4.625223 2.153023 3.368613 3.827484 20 H 8.334488 6.968709 3.376021 3.831458 3.362829 21 H 9.559225 8.227083 3.854060 3.369634 2.141401 22 H 9.053195 7.686973 3.373898 2.137440 1.093985 23 H 7.154428 5.643975 2.147633 1.093515 2.126577 24 C 5.217740 2.888871 2.931196 4.136585 5.238521 25 C 6.311543 3.888314 3.728224 4.727061 5.783958 26 C 6.982255 4.621955 4.910871 5.966462 6.916260 27 C 6.722313 4.573735 5.397514 6.616116 7.507204 28 C 5.716086 3.767449 4.879479 6.208526 7.094118 29 C 4.878591 2.822917 3.682430 5.024969 5.990986 30 H 4.262807 2.633377 3.695616 5.049244 5.956315 31 H 5.831509 4.245005 5.649320 7.011103 7.822163 32 H 7.518591 5.488129 6.441710 7.652393 8.487693 33 H 7.936820 5.563367 5.698557 6.622316 7.529985 34 H 6.868905 4.456490 3.776869 4.496815 5.572993 35 C 5.738274 3.804723 2.887316 3.149685 4.494525 36 C 5.464706 3.699721 4.205570 4.473339 5.819882 37 O 6.679967 4.937124 5.217734 5.285128 6.551366 38 C 6.877475 5.425661 6.518824 6.623020 7.903733 39 C 8.398319 6.895118 7.568326 7.517561 8.704125 40 H 8.786118 7.472710 8.562805 8.545010 9.750225 41 H 8.912309 7.451674 7.583507 7.332466 8.429996 42 H 8.851337 7.120396 7.611953 7.619011 8.772588 43 H 6.494892 5.022857 6.790829 7.103623 8.429046 44 H 6.583421 5.485453 6.744361 6.776637 8.051941 45 O 4.444480 2.985232 4.744721 5.175957 6.540141 46 H 6.820024 4.821990 3.002878 2.962819 4.173147 16 17 18 19 20 16 C 0.000000 17 C 1.370519 0.000000 18 C 2.374136 1.369735 0.000000 19 H 3.353920 2.119682 1.093347 0.000000 20 H 2.139033 1.094224 2.137349 2.434301 0.000000 21 H 1.094413 2.140703 3.367328 4.253130 2.467317 22 H 2.138075 3.362262 3.828464 4.921407 4.267218 23 H 3.359413 3.830516 3.366262 4.285767 4.924644 24 C 5.421000 4.574077 3.254672 2.868631 5.159850 25 C 6.024997 5.288541 4.105439 3.827191 5.867118 26 C 6.986192 6.121726 5.023574 4.543451 6.514755 27 C 7.382982 6.324367 5.236167 4.499289 6.533510 28 C 6.893954 5.732371 4.592469 3.706944 5.895578 29 C 5.913021 4.827699 3.560161 2.778367 5.166297 30 H 5.805532 4.674683 3.447430 2.594623 4.953338 31 H 7.491389 6.239586 5.188424 4.186008 6.245165 32 H 8.288099 7.196372 6.189692 5.406839 7.299805 33 H 7.643425 6.873000 5.863792 5.472547 7.268357 34 H 6.011055 5.505275 4.411298 4.391800 6.209783 35 C 5.387628 5.243200 4.147426 4.522334 6.220785 36 C 6.751409 6.582570 5.427836 5.677056 7.538170 37 O 7.577477 7.538633 6.467386 6.781974 8.519152 38 C 8.942408 8.873647 7.753844 7.991949 9.841993 39 C 9.802055 9.850960 8.818689 9.128649 10.837431 40 H 10.851794 10.875720 9.808575 10.074240 11.856436 41 H 9.611817 9.813783 8.887173 9.321567 10.841240 42 H 9.802439 9.808741 8.790643 9.064735 10.756186 43 H 9.358405 9.132080 7.924472 8.012651 10.036632 44 H 9.140403 9.122448 8.018479 8.292263 10.113765 45 O 7.392855 7.101373 5.869009 5.971058 8.001489 46 H 5.140346 5.170236 4.251812 4.774341 6.173800 21 22 23 24 25 21 H 0.000000 22 H 2.467419 0.000000 23 H 4.260322 2.443385 0.000000 24 C 6.469316 6.194249 4.471415 0.000000 25 C 7.028676 6.655871 4.955706 1.373798 0.000000 26 C 7.925680 7.816375 6.275198 2.384827 1.370060 27 C 8.293938 8.494222 7.058627 2.761949 2.376282 28 C 7.819842 8.137493 6.730870 2.389834 2.737388 29 C 6.904319 7.025791 5.517734 1.377401 2.365169 30 H 6.772869 7.005898 5.596866 2.153359 3.366989 31 H 8.362889 8.893108 7.598517 3.379644 3.831496 32 H 9.148549 9.474276 8.115546 3.856202 3.369261 33 H 8.539938 8.358510 6.861248 3.374028 2.137274 34 H 7.001665 6.317301 4.543415 2.147092 1.093455 35 C 6.438159 5.056624 2.688290 2.940299 3.209065 36 C 7.801420 6.308036 3.880335 3.646876 3.790016 37 O 8.579663 6.893706 4.558481 4.650730 4.430407 38 C 9.952162 8.219500 5.861597 5.683218 5.454008 39 C 10.755764 8.895147 6.691526 6.834827 6.380996 40 H 11.815414 9.938096 7.708195 7.691969 7.253647 41 H 10.508921 8.488949 6.416510 7.269988 6.868322 42 H 10.744039 9.000879 6.877447 6.690030 6.028079 43 H 10.403939 8.860160 6.463947 5.474111 5.203105 44 H 10.141961 8.317560 5.950422 6.165136 6.153376 45 O 8.462811 7.088229 4.659974 3.891555 4.272465 46 H 6.127336 4.618949 2.434988 3.425117 3.374641 26 27 28 29 30 26 C 0.000000 27 C 1.370676 0.000000 28 C 2.368785 1.369929 0.000000 29 C 2.732556 2.373261 1.370386 0.000000 30 H 3.826208 3.353972 2.121031 1.094011 0.000000 31 H 3.362366 2.138189 1.094125 2.138907 2.437228 32 H 2.141393 1.094254 2.140346 3.366868 4.253897 33 H 1.094086 2.137779 3.361537 3.826604 4.920209 34 H 2.124375 3.358436 3.830598 3.365500 4.285255 35 C 4.553450 5.446944 5.299158 4.198178 4.563499 36 C 4.988213 5.874409 5.792217 4.798160 5.174319 37 O 5.501713 6.564914 6.724942 5.879529 6.390394 38 C 6.370174 7.360417 7.543035 6.786763 7.270118 39 C 7.197093 8.312879 8.676883 8.012086 8.591232 40 H 7.988789 9.045531 9.412351 8.796683 9.354467 41 H 7.793069 8.957214 9.279586 8.516495 9.052685 42 H 6.709153 7.892580 8.418160 7.884751 8.581777 43 H 5.952152 6.844919 7.064151 6.445958 6.968407 44 H 7.151429 8.051025 8.072531 7.203451 7.538833 45 O 5.363006 6.028124 5.775168 4.780170 4.998032 46 H 4.678654 5.734522 5.768883 4.769171 5.247692 31 32 33 34 35 31 H 0.000000 32 H 2.466710 0.000000 33 H 4.266178 2.466398 0.000000 34 H 4.924693 4.258395 2.440878 0.000000 35 C 6.274343 6.497047 5.113968 2.743432 0.000000 36 C 6.738951 6.864413 5.461477 3.324516 1.390090 37 O 7.723994 7.470426 5.722823 3.705550 2.346973 38 C 8.483566 8.187928 6.528040 4.821817 3.633287 39 C 9.661006 9.064654 7.145911 5.588020 4.722077 40 H 10.354428 9.746154 7.914595 6.525197 5.687522 41 H 10.290376 9.760763 7.760179 5.996665 4.842321 42 H 9.428572 8.569342 6.508954 5.177226 4.859019 43 H 7.953573 7.598848 6.101156 4.720273 3.976285 44 H 8.960808 8.924152 7.421603 5.600719 3.941745 45 O 6.602227 6.996037 5.945613 4.075874 2.312427 46 H 6.797350 6.743687 5.069950 2.634742 1.094959 36 37 38 39 40 36 C 0.000000 37 O 1.372988 0.000000 38 C 2.373684 1.418888 0.000000 39 C 3.665739 2.382457 1.525244 0.000000 40 H 4.519336 3.346129 2.172426 1.103151 0.000000 41 H 3.955963 2.663315 2.179754 1.103173 1.785136 42 H 3.966455 2.652004 2.179811 1.103361 1.786751 43 H 2.672677 2.069606 1.105482 2.173454 2.516421 44 H 2.646439 2.070752 1.105164 2.170951 2.521553 45 O 1.228198 2.251195 2.623036 4.123491 4.752153 46 H 2.126326 2.511412 3.925370 4.705507 5.761350 41 42 43 44 45 41 H 0.000000 42 H 1.785582 0.000000 43 H 3.096401 2.529207 0.000000 44 H 2.517460 3.094598 1.800593 0.000000 45 O 4.557186 4.574842 2.613544 2.580492 0.000000 46 H 4.679259 4.694150 4.406372 4.373410 3.256810 46 46 H 0.000000 Stoichiometry C22H21O2P Framework group C1[X(C22H21O2P)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.328389 0.021182 -0.161427 2 6 0 -0.407575 -1.370619 0.989993 3 6 0 0.139128 -1.294697 2.248859 4 6 0 0.087588 -2.367818 3.097971 5 6 0 -0.501458 -3.537087 2.694014 6 6 0 -1.029591 -3.629366 1.433113 7 6 0 -0.978057 -2.554387 0.586083 8 1 0 -1.398077 -2.661682 -0.418109 9 1 0 -1.489724 -4.564304 1.100133 10 1 0 -0.542002 -4.395373 3.371461 11 1 0 0.524224 -2.291953 4.098122 12 1 0 0.631795 -0.381661 2.591657 13 6 0 -1.782900 -0.036088 -1.237114 14 6 0 -1.715733 -0.631449 -2.474224 15 6 0 -2.822485 -0.691164 -3.280736 16 6 0 -4.015228 -0.168439 -2.854163 17 6 0 -4.096703 0.409777 -1.614263 18 6 0 -2.989015 0.470434 -0.810820 19 1 0 -3.088737 0.929091 0.176650 20 1 0 -5.049136 0.817487 -1.262169 21 1 0 -4.900563 -0.220935 -3.495386 22 1 0 -2.754271 -1.164057 -4.264871 23 1 0 -0.779098 -1.069836 -2.829621 24 6 0 -0.355348 1.597963 0.733642 25 6 0 0.313233 2.681872 0.218415 26 6 0 0.287754 3.890825 0.862504 27 6 0 -0.413870 4.035508 2.031068 28 6 0 -1.096155 2.965867 2.547850 29 6 0 -1.072490 1.759323 1.898505 30 1 0 -1.638072 0.927070 2.327844 31 1 0 -1.665334 3.076926 3.475648 32 1 0 -0.435087 5.001564 2.544564 33 1 0 0.825015 4.745110 0.439928 34 1 0 0.875461 2.595587 -0.715446 35 6 0 1.103006 -0.099793 -1.173238 36 6 0 2.371105 -0.373203 -0.673717 37 8 0 3.429963 0.015578 -1.456510 38 6 0 4.725170 -0.296751 -0.968522 39 6 0 5.743764 0.172777 -2.002146 40 1 0 6.769594 -0.040799 -1.657183 41 1 0 5.594381 -0.340798 -2.966986 42 1 0 5.659021 1.258973 -2.176506 43 1 0 4.890192 0.217247 -0.003813 44 1 0 4.811144 -1.387927 -0.815786 45 8 0 2.579358 -0.935634 0.398092 46 1 0 1.045690 0.392077 -2.149821 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2121954 0.1626587 0.1527102 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 859 symmetry adapted cartesian basis functions of A symmetry. There are 809 symmetry adapted basis functions of A symmetry. 809 basis functions, 1232 primitive gaussians, 859 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2283.5854845088 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.38D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 8.63D-07 NBFU= 803 Initial guess from the checkpoint file: "/scratch/webmo-13362/124567/Gau-8359.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.000855 0.009460 0.001222 Ang= 1.10 deg. ExpMin= 3.48D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1343.07374884 A.U. after 13 cycles NFock= 13 Conv=0.54D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001772961 -0.050937033 -0.010673380 2 6 0.004081511 0.007442072 -0.011966105 3 6 0.027119323 0.001981177 -0.011543313 4 6 0.021792363 0.000256317 0.013575264 5 6 -0.000259545 0.000207194 0.026518609 6 6 -0.022348500 -0.001830650 0.013595149 7 6 -0.026557680 0.000467720 -0.013165940 8 1 0.006484982 0.001037063 0.001947560 9 1 0.005379083 0.000100303 -0.003768102 10 1 0.000040806 0.000085397 -0.006459751 11 1 -0.005388556 -0.000467121 -0.003871010 12 1 -0.006992706 -0.000717160 0.002083235 13 6 0.012908105 -0.003476299 0.005138301 14 6 -0.003686564 -0.030651600 0.000626469 15 6 -0.021630111 -0.012093693 -0.005810814 16 6 -0.022302305 0.012137743 -0.008231906 17 6 -0.000958847 0.026555441 -0.001219759 18 6 0.021179636 0.018142120 0.005391296 19 1 -0.004025038 -0.004807545 -0.002364327 20 1 0.000626112 -0.006682865 0.000485447 21 1 0.005591745 -0.003129944 0.001775081 22 1 0.005746229 0.002911671 0.001502295 23 1 0.003202400 0.006734779 -0.000426166 24 6 -0.011023916 0.005538348 0.012100791 25 6 -0.009036427 -0.024073110 -0.016607831 26 6 0.010366710 -0.006441630 -0.022378367 27 6 0.020956286 0.012496354 -0.010736762 28 6 0.010141724 0.021909225 0.011803985 29 6 -0.008630357 0.012284674 0.023496104 30 1 0.002317451 -0.003719717 -0.005037690 31 1 -0.002710180 -0.005342754 -0.002516713 32 1 -0.004874898 -0.003375875 0.002792093 33 1 -0.003056230 0.001430450 0.005796709 34 1 0.001462804 0.003542246 0.006171105 35 6 -0.022610541 0.025113589 -0.027461651 36 6 0.013972166 -0.004737402 0.022997504 37 8 -0.010664030 0.005145784 -0.011438563 38 6 0.006669717 -0.009816160 0.005776673 39 6 -0.001174711 -0.001730959 -0.004275492 40 1 -0.003438013 0.005506734 -0.001267126 41 1 0.006119930 0.002744885 0.001214360 42 1 -0.002572742 -0.002219665 0.005924575 43 1 -0.007820928 -0.002869044 0.001673967 44 1 0.005564454 0.004231203 -0.005022460 45 8 0.010505624 -0.003037435 0.007707122 46 1 0.001306625 0.004155169 0.006149533 ------------------------------------------------------------------- Cartesian Forces: Max 0.050937033 RMS 0.011788707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023389606 RMS 0.006899253 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.38D-02 DEPred=-5.52D-02 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 3.11D-01 DXNew= 5.0454D-01 9.3219D-01 Trust test= 9.75D-01 RLast= 3.11D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00322 0.01186 0.01217 0.01241 0.01307 Eigenvalues --- 0.01499 0.02058 0.02068 0.02153 0.02163 Eigenvalues --- 0.02176 0.02457 0.02632 0.02813 0.02814 Eigenvalues --- 0.02815 0.02827 0.02827 0.02827 0.02830 Eigenvalues --- 0.02833 0.02833 0.02846 0.02846 0.02847 Eigenvalues --- 0.02857 0.02859 0.02859 0.02860 0.02860 Eigenvalues --- 0.02861 0.02864 0.02864 0.02866 0.02868 Eigenvalues --- 0.02868 0.02871 0.05334 0.05491 0.05555 Eigenvalues --- 0.05784 0.06659 0.07374 0.07490 0.11219 Eigenvalues --- 0.13637 0.15420 0.15971 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16006 Eigenvalues --- 0.16920 0.17120 0.21997 0.21998 0.21999 Eigenvalues --- 0.22000 0.22000 0.22000 0.22026 0.22125 Eigenvalues --- 0.23449 0.23470 0.23472 0.24678 0.24973 Eigenvalues --- 0.24977 0.24982 0.25000 0.25554 0.26222 Eigenvalues --- 0.26373 0.26564 0.26714 0.29102 0.31682 Eigenvalues --- 0.31752 0.32081 0.32122 0.32138 0.32884 Eigenvalues --- 0.33211 0.33221 0.33232 0.33249 0.33257 Eigenvalues --- 0.33264 0.33273 0.33280 0.33295 0.33307 Eigenvalues --- 0.33317 0.33322 0.33350 0.33385 0.33468 Eigenvalues --- 0.43196 0.50179 0.50191 0.50202 0.50399 Eigenvalues --- 0.50413 0.50434 0.50643 0.53122 0.56082 Eigenvalues --- 0.56096 0.56111 0.56496 0.56509 0.56616 Eigenvalues --- 0.56657 0.56687 0.56900 0.56905 0.56936 Eigenvalues --- 0.60392 1.00378 RFO step: Lambda=-9.95302993D-03 EMin= 3.21730601D-03 Quartic linear search produced a step of 0.84346. Iteration 1 RMS(Cart)= 0.16333760 RMS(Int)= 0.00572648 Iteration 2 RMS(Cart)= 0.01495356 RMS(Int)= 0.00061913 Iteration 3 RMS(Cart)= 0.00019340 RMS(Int)= 0.00061802 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00061802 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.41677 0.00717 0.02215 0.00914 0.03129 3.44806 R2 3.42034 0.00640 0.01846 0.01089 0.02935 3.44969 R3 3.42667 0.00976 0.02761 0.01714 0.04476 3.47143 R4 3.32038 -0.02179 -0.05134 -0.05372 -0.10506 3.21532 R5 2.59753 0.02079 0.04674 -0.00625 0.04050 2.63802 R6 2.59787 0.02069 0.04571 -0.00476 0.04094 2.63881 R7 2.58778 0.01967 0.04302 -0.00466 0.03838 2.62616 R8 2.06480 -0.00716 -0.01711 -0.00965 -0.02675 2.03804 R9 2.58923 0.02092 0.04640 -0.00633 0.04008 2.62931 R10 2.06725 -0.00662 -0.01580 -0.00898 -0.02479 2.04246 R11 2.58921 0.02080 0.04613 -0.00625 0.03986 2.62907 R12 2.06770 -0.00646 -0.01528 -0.00899 -0.02427 2.04343 R13 2.58809 0.01990 0.04369 -0.00501 0.03865 2.62674 R14 2.06725 -0.00653 -0.01554 -0.00893 -0.02447 2.04278 R15 2.06692 -0.00664 -0.01545 -0.00967 -0.02512 2.04180 R16 2.59754 0.02103 0.04611 -0.00435 0.04175 2.63929 R17 2.60001 0.02161 0.04849 -0.00624 0.04224 2.64225 R18 2.59032 0.02022 0.04457 -0.00528 0.03929 2.62961 R19 2.06644 -0.00678 -0.01554 -0.01024 -0.02578 2.04066 R20 2.58957 0.02080 0.04679 -0.00739 0.03941 2.62899 R21 2.06733 -0.00658 -0.01580 -0.00878 -0.02458 2.04275 R22 2.58991 0.02113 0.04669 -0.00610 0.04059 2.63050 R23 2.06814 -0.00664 -0.01581 -0.00915 -0.02496 2.04318 R24 2.58842 0.01981 0.04403 -0.00586 0.03817 2.62659 R25 2.06778 -0.00671 -0.01596 -0.00922 -0.02518 2.04260 R26 2.06613 -0.00644 -0.01483 -0.00952 -0.02435 2.04177 R27 2.59610 0.02033 0.04475 -0.00455 0.04019 2.63629 R28 2.60291 0.02214 0.05061 -0.00779 0.04282 2.64573 R29 2.58904 0.02002 0.04397 -0.00517 0.03881 2.62785 R30 2.06633 -0.00634 -0.01519 -0.00843 -0.02362 2.04271 R31 2.59020 0.02101 0.04764 -0.00808 0.03956 2.62976 R32 2.06752 -0.00666 -0.01609 -0.00877 -0.02486 2.04267 R33 2.58879 0.02122 0.04620 -0.00503 0.04118 2.62998 R34 2.06784 -0.00654 -0.01550 -0.00910 -0.02459 2.04325 R35 2.58965 0.02007 0.04448 -0.00554 0.03894 2.62859 R36 2.06760 -0.00647 -0.01517 -0.00923 -0.02440 2.04320 R37 2.06738 -0.00649 -0.01479 -0.00993 -0.02473 2.04266 R38 2.62689 0.02339 0.04973 0.00096 0.05069 2.67758 R39 2.06917 -0.00669 -0.01116 -0.01692 -0.02808 2.04109 R40 2.59457 0.00258 0.00222 0.00565 0.00787 2.60244 R41 2.32096 0.01143 0.02611 -0.01806 0.00805 2.32900 R42 2.68131 0.00643 0.00688 0.01555 0.02243 2.70374 R43 2.88229 -0.00427 -0.01329 -0.00327 -0.01656 2.86573 R44 2.08906 -0.00790 -0.02052 -0.00964 -0.03016 2.05890 R45 2.08846 -0.00791 -0.02050 -0.00972 -0.03022 2.05824 R46 2.08465 -0.00653 -0.01791 -0.00596 -0.02388 2.06078 R47 2.08469 -0.00681 -0.01804 -0.00733 -0.02537 2.05933 R48 2.08505 -0.00683 -0.01803 -0.00748 -0.02551 2.05954 A1 1.89538 0.00197 0.00226 -0.01449 -0.01545 1.87993 A2 1.93303 -0.00843 -0.02526 -0.05326 -0.08242 1.85061 A3 1.92772 0.00471 0.01935 0.04246 0.06289 1.99061 A4 1.88486 -0.00168 -0.00601 -0.03823 -0.04630 1.83856 A5 1.88625 -0.00468 -0.01629 -0.00048 -0.01529 1.87096 A6 1.93502 0.00794 0.02522 0.06178 0.08809 2.02312 A7 2.12150 0.00066 0.00233 0.00016 0.00247 2.12397 A8 2.08738 -0.00263 -0.00750 -0.00580 -0.01332 2.07406 A9 2.07338 0.00196 0.00514 0.00516 0.01027 2.08365 A10 2.10555 -0.00143 -0.00366 -0.00439 -0.00817 2.09737 A11 2.10926 -0.00076 -0.00211 -0.00612 -0.00839 2.10088 A12 2.06834 0.00218 0.00574 0.01030 0.01586 2.08420 A13 2.09684 0.00023 0.00022 0.00167 0.00190 2.09875 A14 2.09155 -0.00072 -0.00240 -0.00295 -0.00537 2.08618 A15 2.09477 0.00049 0.00217 0.00124 0.00339 2.09816 A16 2.08806 0.00052 0.00186 0.00092 0.00277 2.09082 A17 2.09762 -0.00021 -0.00070 -0.00036 -0.00105 2.09657 A18 2.09747 -0.00031 -0.00116 -0.00055 -0.00171 2.09576 A19 2.09646 -0.00014 -0.00051 0.00013 -0.00042 2.09604 A20 2.09417 0.00078 0.00293 0.00234 0.00529 2.09946 A21 2.09255 -0.00064 -0.00242 -0.00246 -0.00486 2.08769 A22 2.10572 -0.00112 -0.00292 -0.00306 -0.00603 2.09969 A23 2.11014 -0.00097 -0.00291 -0.00645 -0.00936 2.10078 A24 2.06732 0.00209 0.00584 0.00950 0.01535 2.08266 A25 2.10519 -0.00321 -0.00913 -0.00669 -0.01586 2.08934 A26 2.10444 0.00147 0.00364 0.00384 0.00746 2.11190 A27 2.07276 0.00175 0.00559 0.00344 0.00894 2.08170 A28 2.10477 -0.00140 -0.00429 -0.00294 -0.00726 2.09751 A29 2.10366 -0.00242 -0.00835 -0.01175 -0.02008 2.08358 A30 2.07475 0.00383 0.01264 0.01470 0.02735 2.10210 A31 2.09786 0.00021 0.00052 0.00079 0.00128 2.09914 A32 2.09184 -0.00081 -0.00302 -0.00261 -0.00562 2.08621 A33 2.09347 0.00060 0.00251 0.00186 0.00436 2.09783 A34 2.08783 0.00067 0.00233 0.00090 0.00320 2.09103 A35 2.09836 -0.00034 -0.00101 -0.00076 -0.00179 2.09657 A36 2.09695 -0.00032 -0.00131 -0.00004 -0.00137 2.09558 A37 2.09586 -0.00013 -0.00089 0.00062 -0.00031 2.09555 A38 2.09446 0.00061 0.00257 0.00143 0.00398 2.09843 A39 2.09284 -0.00047 -0.00166 -0.00198 -0.00365 2.08919 A40 2.10699 -0.00108 -0.00316 -0.00236 -0.00556 2.10143 A41 2.11090 -0.00091 -0.00209 -0.00728 -0.00936 2.10155 A42 2.06529 0.00199 0.00525 0.00965 0.01491 2.08020 A43 2.08715 -0.00563 -0.01274 -0.01734 -0.03012 2.05703 A44 2.12592 0.00391 0.00833 0.01292 0.02122 2.14715 A45 2.06931 0.00174 0.00451 0.00495 0.00940 2.07871 A46 2.10697 -0.00127 -0.00443 -0.00217 -0.00667 2.10030 A47 2.10397 -0.00246 -0.00826 -0.01187 -0.02018 2.08379 A48 2.07224 0.00373 0.01269 0.01406 0.02670 2.09894 A49 2.09839 0.00032 0.00174 -0.00088 0.00083 2.09922 A50 2.09243 -0.00096 -0.00417 -0.00172 -0.00594 2.08649 A51 2.09235 0.00064 0.00245 0.00267 0.00507 2.09742 A52 2.08763 0.00064 0.00216 0.00129 0.00343 2.09106 A53 2.09808 -0.00031 -0.00062 -0.00136 -0.00202 2.09605 A54 2.09745 -0.00033 -0.00152 0.00016 -0.00140 2.09605 A55 2.09451 -0.00037 -0.00229 0.00176 -0.00054 2.09397 A56 2.09407 0.00076 0.00315 0.00137 0.00451 2.09858 A57 2.09458 -0.00038 -0.00085 -0.00308 -0.00395 2.09063 A58 2.10931 -0.00104 -0.00163 -0.00458 -0.00623 2.10308 A59 2.10823 -0.00075 -0.00216 -0.00559 -0.00775 2.10048 A60 2.06565 0.00179 0.00379 0.01018 0.01397 2.07961 A61 2.15289 -0.00573 -0.01373 -0.01771 -0.03158 2.12131 A62 2.02642 0.00040 -0.00882 0.01813 0.00913 2.03555 A63 2.04497 0.00535 0.02326 0.01100 0.03414 2.07911 A64 2.02969 -0.01994 -0.06242 -0.03072 -0.09317 1.93652 A65 2.16317 0.01668 0.06644 0.00062 0.06703 2.23021 A66 2.09030 0.00326 -0.00396 0.02998 0.02599 2.11628 A67 2.03261 -0.00246 -0.01159 0.00310 -0.00850 2.02411 A68 1.88471 -0.00241 -0.00906 0.00268 -0.00636 1.87835 A69 1.91139 0.00053 0.00363 -0.00266 0.00098 1.91237 A70 1.91333 0.00045 0.00339 -0.00129 0.00208 1.91542 A71 1.92683 0.00195 0.00559 0.01123 0.01681 1.94365 A72 1.92372 0.00237 0.00739 0.01388 0.02125 1.94498 A73 1.90377 -0.00287 -0.01085 -0.02359 -0.03452 1.86925 A74 1.92783 -0.00154 -0.00656 -0.00461 -0.01118 1.91665 A75 1.93795 -0.00001 0.00047 -0.00035 0.00011 1.93806 A76 1.93783 0.00024 0.00154 -0.00025 0.00128 1.93911 A77 1.88524 0.00078 0.00289 0.00259 0.00547 1.89071 A78 1.88749 0.00055 0.00200 0.00067 0.00266 1.89015 A79 1.88566 0.00004 -0.00011 0.00219 0.00208 1.88774 D1 -2.61632 0.00043 0.00137 -0.02136 -0.02061 -2.63693 D2 0.57216 0.00065 0.00196 -0.00936 -0.00815 0.56401 D3 -0.54934 -0.00537 -0.01988 -0.10819 -0.12619 -0.67552 D4 2.63915 -0.00515 -0.01929 -0.09619 -0.11373 2.52542 D5 1.60129 0.00218 0.00856 -0.03678 -0.02929 1.57200 D6 -1.49341 0.00240 0.00915 -0.02478 -0.01683 -1.51024 D7 -1.66835 -0.00492 -0.01813 -0.04779 -0.06613 -1.73448 D8 1.42996 -0.00440 -0.01528 -0.03141 -0.04698 1.38298 D9 2.51765 0.00504 0.01460 0.04648 0.06153 2.57918 D10 -0.66722 0.00556 0.01745 0.06286 0.08067 -0.58655 D11 0.42327 -0.00084 -0.00294 -0.00541 -0.00847 0.41480 D12 -2.76161 -0.00032 -0.00009 0.01097 0.01068 -2.75093 D13 2.58986 0.00210 0.00938 -0.00547 0.00129 2.59115 D14 -0.59538 0.00258 0.01205 0.00918 0.01850 -0.57688 D15 -1.61996 -0.00141 -0.00684 -0.07728 -0.08203 -1.70199 D16 1.47799 -0.00093 -0.00417 -0.06262 -0.06482 1.41318 D17 0.44346 -0.00356 -0.01566 -0.06564 -0.08060 0.36286 D18 -2.74178 -0.00308 -0.01298 -0.05099 -0.06339 -2.80516 D19 -0.82276 0.00079 -0.00147 -0.04242 -0.04642 -0.86918 D20 2.69187 -0.00050 -0.00868 -0.08009 -0.09118 2.60068 D21 -2.89390 -0.00149 -0.00576 -0.04902 -0.05462 -2.94853 D22 0.62072 -0.00278 -0.01297 -0.08668 -0.09939 0.52134 D23 1.32671 -0.00117 -0.00338 -0.03778 -0.03896 1.28775 D24 -1.44185 -0.00246 -0.01059 -0.07545 -0.08372 -1.52557 D25 -3.12288 0.00105 0.00523 0.02970 0.03493 -3.08795 D26 0.00919 0.00006 -0.00007 0.00265 0.00285 0.01205 D27 -0.02781 0.00072 0.00432 0.01751 0.02179 -0.00603 D28 3.10426 -0.00028 -0.00098 -0.00954 -0.01029 3.09397 D29 3.12269 -0.00100 -0.00541 -0.02909 -0.03441 3.08828 D30 -0.01553 -0.00071 -0.00308 -0.02406 -0.02716 -0.04270 D31 0.02669 -0.00075 -0.00478 -0.01730 -0.02205 0.00464 D32 -3.11153 -0.00046 -0.00244 -0.01227 -0.01481 -3.12633 D33 0.01060 -0.00033 -0.00175 -0.00874 -0.01042 0.00018 D34 -3.13835 -0.00058 -0.00307 -0.01544 -0.01848 3.12635 D35 -3.12169 0.00066 0.00344 0.01777 0.02148 -3.10021 D36 0.01254 0.00041 0.00211 0.01108 0.01341 0.02596 D37 0.00819 -0.00007 -0.00055 -0.00064 -0.00111 0.00708 D38 3.14034 0.00001 -0.00001 0.00041 0.00038 3.14072 D39 -3.12603 0.00019 0.00079 0.00609 0.00705 -3.11898 D40 0.00611 0.00026 0.00133 0.00714 0.00854 0.01466 D41 -0.00931 0.00003 0.00008 0.00084 0.00085 -0.00846 D42 3.12786 0.00013 0.00070 0.00312 0.00372 3.13158 D43 -3.14146 -0.00005 -0.00046 -0.00022 -0.00065 3.14108 D44 -0.00429 0.00006 0.00016 0.00206 0.00223 -0.00206 D45 -0.00835 0.00041 0.00269 0.00835 0.01094 0.00260 D46 3.12996 0.00012 0.00041 0.00341 0.00373 3.13368 D47 3.13767 0.00030 0.00205 0.00606 0.00806 -3.13746 D48 -0.00722 0.00001 -0.00023 0.00112 0.00084 -0.00637 D49 3.12551 -0.00013 -0.00085 -0.00232 -0.00329 3.12222 D50 -0.01096 -0.00026 -0.00162 -0.00495 -0.00662 -0.01758 D51 0.02642 -0.00063 -0.00361 -0.01842 -0.02207 0.00435 D52 -3.11005 -0.00076 -0.00437 -0.02105 -0.02540 -3.13545 D53 -3.12362 0.00032 0.00162 0.00489 0.00637 -3.11725 D54 0.01583 0.00051 0.00210 0.01253 0.01447 0.03031 D55 -0.02452 0.00070 0.00403 0.02072 0.02482 0.00031 D56 3.11494 0.00090 0.00451 0.02836 0.03293 -3.13532 D57 -0.01217 0.00021 0.00126 0.00548 0.00668 -0.00549 D58 3.13702 -0.00001 -0.00003 -0.00016 -0.00020 3.13682 D59 3.12439 0.00033 0.00195 0.00799 0.00990 3.13429 D60 -0.00961 0.00010 0.00066 0.00235 0.00302 -0.00659 D61 -0.00450 0.00018 0.00084 0.00559 0.00643 0.00193 D62 -3.13551 -0.00024 -0.00135 -0.00633 -0.00767 3.14000 D63 3.12949 0.00040 0.00210 0.01122 0.01331 -3.14038 D64 -0.00152 -0.00002 -0.00009 -0.00070 -0.00079 -0.00231 D65 0.00642 -0.00010 -0.00041 -0.00331 -0.00369 0.00273 D66 -3.12774 -0.00045 -0.00222 -0.01370 -0.01593 3.13951 D67 3.13744 0.00032 0.00178 0.00859 0.01040 -3.13535 D68 0.00328 -0.00003 -0.00003 -0.00180 -0.00184 0.00144 D69 0.00829 -0.00036 -0.00213 -0.01004 -0.01214 -0.00385 D70 -3.13122 -0.00055 -0.00259 -0.01747 -0.02011 3.13185 D71 -3.14073 -0.00001 -0.00030 0.00035 0.00007 -3.14066 D72 0.00295 -0.00020 -0.00076 -0.00708 -0.00790 -0.00496 D73 3.12032 -0.00010 -0.00046 -0.00489 -0.00565 3.11467 D74 -0.02004 -0.00073 -0.00357 -0.02201 -0.02554 -0.04558 D75 0.02096 -0.00062 -0.00317 -0.01929 -0.02251 -0.00156 D76 -3.11940 -0.00125 -0.00627 -0.03641 -0.04240 3.12138 D77 -3.12349 0.00024 0.00046 0.00385 0.00413 -3.11937 D78 0.01733 0.00045 0.00161 0.01018 0.01156 0.02889 D79 -0.02511 0.00053 0.00265 0.01781 0.02060 -0.00451 D80 3.11571 0.00075 0.00380 0.02414 0.02804 -3.13944 D81 -0.00546 0.00037 0.00195 0.01001 0.01184 0.00638 D82 -3.14149 -0.00016 -0.00075 -0.00406 -0.00486 3.13683 D83 3.13492 0.00098 0.00494 0.02680 0.03187 -3.11639 D84 -0.00111 0.00045 0.00224 0.01274 0.01517 0.01406 D85 -0.00638 0.00000 -0.00012 0.00135 0.00127 -0.00511 D86 -3.14020 -0.00043 -0.00226 -0.01136 -0.01362 3.12936 D87 3.12965 0.00053 0.00255 0.01540 0.01804 -3.13550 D88 -0.00417 0.00009 0.00041 0.00269 0.00315 -0.00102 D89 0.00228 -0.00010 -0.00038 -0.00288 -0.00323 -0.00095 D90 -3.13229 -0.00038 -0.00187 -0.01177 -0.01369 3.13720 D91 3.13610 0.00034 0.00177 0.00982 0.01165 -3.13543 D92 0.00153 0.00005 0.00028 0.00092 0.00119 0.00272 D93 0.01371 -0.00020 -0.00100 -0.00691 -0.00793 0.00578 D94 -3.12713 -0.00041 -0.00211 -0.01309 -0.01527 3.14079 D95 -3.13490 0.00009 0.00052 0.00201 0.00252 -3.13238 D96 0.00744 -0.00012 -0.00060 -0.00417 -0.00482 0.00262 D97 -2.75476 -0.00326 -0.01256 -0.12859 -0.14127 -2.89602 D98 0.39426 -0.00341 -0.01919 -0.10957 -0.12885 0.26541 D99 0.01014 -0.00296 -0.01165 -0.08923 -0.10079 -0.09065 D100 -3.12402 -0.00311 -0.01828 -0.07022 -0.08838 3.07078 D101 -3.11044 0.00073 0.00071 0.04028 0.04096 -3.06948 D102 0.02406 0.00094 0.00770 0.02199 0.02972 0.05377 D103 3.10685 0.00023 0.00085 0.00577 0.00662 3.11347 D104 -1.07747 0.00145 0.00433 0.01941 0.02372 -1.05376 D105 1.01063 -0.00146 -0.00466 -0.01189 -0.01653 0.99410 D106 3.13051 -0.00007 -0.00030 0.00027 -0.00004 3.13047 D107 -1.06158 -0.00011 -0.00070 0.00026 -0.00044 -1.06202 D108 1.03667 0.00009 0.00051 0.00263 0.00313 1.03980 D109 1.04138 -0.00038 -0.00248 -0.00472 -0.00718 1.03420 D110 3.13247 -0.00042 -0.00288 -0.00472 -0.00758 3.12489 D111 -1.05246 -0.00022 -0.00167 -0.00236 -0.00401 -1.05647 D112 -1.06299 0.00039 0.00267 0.00844 0.01109 -1.05190 D113 1.02810 0.00035 0.00227 0.00843 0.01069 1.03879 D114 3.12635 0.00056 0.00348 0.01080 0.01426 3.14061 Item Value Threshold Converged? Maximum Force 0.023390 0.000450 NO RMS Force 0.006899 0.000300 NO Maximum Displacement 0.812088 0.001800 NO RMS Displacement 0.164838 0.001200 NO Predicted change in Energy=-1.607769D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.083840 -0.125616 0.002357 2 6 0 0.098267 0.022536 1.820912 3 6 0 1.291393 0.049642 2.545122 4 6 0 1.264609 0.099124 3.933684 5 6 0 0.049400 0.121743 4.610937 6 6 0 -1.142358 0.086119 3.893994 7 6 0 -1.118986 0.038281 2.505001 8 1 0 -2.051812 0.003532 1.960889 9 1 0 -2.090926 0.093993 4.412358 10 1 0 0.030912 0.159433 5.691459 11 1 0 2.194504 0.105424 4.484538 12 1 0 2.240118 -0.006232 2.035288 13 6 0 -1.419642 0.708584 -0.610914 14 6 0 -2.545877 -0.048779 -0.940500 15 6 0 -3.704787 0.578892 -1.386952 16 6 0 -3.752114 1.964526 -1.501908 17 6 0 -2.634127 2.724892 -1.170836 18 6 0 -1.473159 2.100706 -0.729865 19 1 0 -0.610832 2.704047 -0.485396 20 1 0 -2.662700 3.801777 -1.259408 21 1 0 -4.653326 2.449649 -1.850449 22 1 0 -4.568915 -0.017785 -1.643408 23 1 0 -2.508335 -1.123658 -0.843825 24 6 0 1.486641 0.895509 -0.600989 25 6 0 2.134932 0.488550 -1.767312 26 6 0 3.182437 1.240700 -2.287662 27 6 0 3.598665 2.402763 -1.645055 28 6 0 2.959129 2.816154 -0.480154 29 6 0 1.906457 2.068645 0.037504 30 1 0 1.419728 2.401568 0.943407 31 1 0 3.279457 3.715695 0.027033 32 1 0 4.420854 2.979251 -2.045990 33 1 0 3.678641 0.911147 -3.189655 34 1 0 1.827120 -0.426390 -2.253728 35 6 0 0.034909 -1.729886 -0.562390 36 6 0 0.932291 -2.713785 -0.078356 37 8 0 0.919876 -3.830674 -0.883929 38 6 0 1.720905 -4.930801 -0.442183 39 6 0 1.537749 -6.060655 -1.436968 40 1 0 2.143873 -6.917013 -1.139497 41 1 0 0.495981 -6.377261 -1.482063 42 1 0 1.843769 -5.755919 -2.437611 43 1 0 2.763753 -4.621387 -0.380595 44 1 0 1.415680 -5.229236 0.559850 45 8 0 1.641970 -2.658911 0.927771 46 1 0 -0.472514 -1.897417 -1.501042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.824637 0.000000 3 C 2.820382 1.395982 0.000000 4 C 4.110968 2.414545 1.389702 0.000000 5 C 4.615342 2.792216 2.411500 1.391371 0.000000 6 C 4.085736 2.416787 2.782792 2.407329 1.391245 7 C 2.781525 1.396399 2.410740 2.779634 2.409784 8 H 2.900610 2.154714 3.394183 3.860014 3.384054 9 H 4.921987 3.393120 3.863758 3.389509 2.149698 10 H 5.696485 3.873553 3.391210 2.148352 1.081337 11 H 4.959660 3.390573 2.140106 1.080825 2.148886 12 H 2.965906 2.152746 1.078486 2.136967 3.383724 13 C 1.825499 2.947623 4.212419 5.313193 5.456206 14 C 2.794691 3.823870 5.184968 6.188648 6.130497 15 C 4.096365 5.006310 6.379901 7.296180 7.090668 16 C 4.620179 5.444069 6.744050 7.628428 7.430628 17 C 4.109638 4.870242 6.031170 6.939087 6.885245 18 C 2.813699 3.646180 4.751331 5.766316 5.895646 19 H 2.954228 3.607268 4.455151 5.461793 5.751244 20 H 4.955800 5.603032 6.647392 7.490101 7.440369 21 H 5.701370 6.476681 7.773079 8.602507 8.323718 22 H 4.936426 5.812549 7.203579 8.071408 7.775933 23 H 2.903702 3.899866 5.224895 6.209259 6.152028 24 C 1.837000 2.924938 3.263683 4.609423 5.461551 25 C 2.777751 4.152171 4.416026 5.780179 6.720568 26 C 4.088069 5.279811 5.324515 6.609569 7.658893 27 C 4.632565 5.470941 5.330878 6.471237 7.545711 28 C 4.141753 4.613431 4.425746 5.453038 6.453338 29 C 2.852709 3.261389 3.277625 4.412619 5.306163 30 H 3.009457 2.859382 2.848423 3.777177 4.530582 31 H 4.996823 5.193977 4.871664 5.692198 6.660474 32 H 5.713634 6.509981 6.281277 7.349389 8.461065 33 H 4.917968 6.222097 6.271268 7.564978 8.639663 34 H 2.866951 4.448951 4.852069 6.235115 7.112268 35 C 1.701475 2.958906 3.795011 5.007207 5.494730 36 C 2.724886 3.433696 3.827287 4.911146 5.550602 37 O 3.900245 4.778957 5.191654 6.226680 6.824433 38 C 5.095822 5.682438 5.823511 6.682556 7.338674 39 C 6.277754 7.049192 7.297497 8.176881 8.775784 40 H 7.188229 7.817024 7.927006 8.702669 9.327293 41 H 6.438667 7.212852 7.626007 8.477303 8.919705 42 H 6.383660 7.387310 7.670547 8.672391 9.351401 43 H 5.247909 5.789428 5.704926 6.568383 7.401377 44 H 5.303916 5.559403 5.641215 6.308486 6.849160 45 O 3.114762 3.220385 3.174112 4.096910 4.882010 46 H 2.389355 3.879096 4.824298 6.044834 6.457994 6 7 8 9 10 6 C 0.000000 7 C 1.390013 0.000000 8 H 2.137948 1.080477 0.000000 9 H 1.080993 2.141444 2.453449 0.000000 10 H 2.147747 3.389757 4.275417 2.478422 0.000000 11 H 3.388770 3.860348 4.940687 4.286053 2.478044 12 H 3.860630 3.392078 4.292586 4.941503 4.275000 13 C 4.556154 3.201348 2.740604 5.105057 6.490422 14 C 5.035911 3.730292 2.943620 5.374054 7.118011 15 C 5.890438 4.703820 3.777751 6.039178 8.014692 16 C 6.281322 5.167118 4.327527 6.421604 8.325514 17 C 5.902627 4.798470 4.189582 6.195866 7.795839 18 C 5.054509 3.852713 3.460222 5.554367 6.874894 19 H 5.129827 4.038194 3.918357 5.743785 6.711217 20 H 6.532619 5.542359 5.016988 6.800260 8.296793 21 H 7.135250 6.105424 5.222802 7.165038 9.168836 22 H 6.512673 5.395781 4.396273 6.544099 8.659681 23 H 5.077044 3.807233 3.057023 5.411503 7.127694 24 C 5.269878 4.143827 4.458642 6.210882 6.500450 25 C 6.553851 5.389191 5.627038 7.496791 7.756834 26 C 7.632154 6.551158 6.854060 8.603114 8.646827 27 C 7.650176 6.713418 7.119483 8.625203 8.460841 28 C 6.588510 5.767041 6.243322 7.539887 7.329491 29 C 5.300773 4.400481 4.861275 6.246413 6.255395 30 H 4.542197 3.803784 4.340212 5.448231 5.431388 31 H 6.905045 6.245799 6.778081 7.822328 7.435439 32 H 8.637300 7.749236 8.173457 9.614482 9.332260 33 H 8.608181 7.497215 7.758219 9.578426 9.630430 34 H 6.846529 5.616135 5.744036 7.749748 8.166734 35 C 4.954109 3.723812 3.704873 5.709101 6.533006 36 C 5.284240 4.295968 4.521858 6.098358 6.508351 37 O 6.513266 5.532686 5.623616 7.246972 7.742541 38 C 7.222893 6.437596 6.660014 7.958968 8.147890 39 C 8.566503 7.732683 7.823346 9.233721 9.579902 40 H 9.229258 8.503219 8.666609 9.894990 10.059953 41 H 8.565129 7.724246 7.685030 9.127619 9.716176 42 H 9.117872 8.171909 8.227614 9.829821 10.215656 43 H 7.462602 6.716758 7.075457 8.293077 8.197225 44 H 6.775918 6.160752 6.431816 7.448145 7.568932 45 O 4.907764 4.169577 4.669043 5.801322 5.764659 46 H 5.787013 4.495913 4.253559 6.446183 7.497742 11 12 13 14 15 11 H 0.000000 12 H 2.452218 0.000000 13 C 6.276104 4.572438 0.000000 14 C 7.205972 5.635857 1.396650 0.000000 15 C 8.336678 6.884475 2.416805 1.391532 0.000000 16 C 8.640374 7.232047 2.794940 2.413210 1.391200 17 C 7.884196 6.441781 2.419501 2.784618 2.407974 18 C 6.680037 5.086618 1.398220 2.411510 2.779901 19 H 6.270805 4.671978 2.156804 3.395523 3.860265 20 H 8.381430 7.028057 3.396113 3.865506 3.389573 21 H 9.618743 8.285522 3.876141 3.392859 2.148089 22 H 9.127471 7.739242 3.392872 2.141897 1.080976 23 H 7.212405 5.664427 2.143970 1.079870 2.150619 24 C 5.194986 2.886316 2.912304 4.155496 5.260124 25 C 6.263862 3.836097 3.744417 4.783546 5.852790 26 C 6.937402 4.596814 4.926841 6.024217 6.977330 27 C 6.694875 4.603676 5.396582 6.652959 7.532167 28 C 5.707966 3.848414 4.861336 6.222930 7.087694 29 C 4.869632 2.899584 3.651458 5.026257 5.977834 30 H 4.290940 2.768167 3.652962 5.027856 5.917210 31 H 5.837853 4.355003 5.615267 7.002992 7.785792 32 H 7.474176 5.506864 6.428590 7.676355 8.498359 33 H 7.857804 5.496449 5.716942 6.687659 7.607572 34 H 6.769197 4.329291 3.811622 4.581513 5.688927 35 C 5.788238 3.818620 2.839755 3.103151 4.471654 36 C 5.510093 3.675425 4.186623 4.465781 5.835806 37 O 6.777756 4.989110 5.113975 5.130046 6.409743 38 C 7.061192 5.537040 6.457101 6.502914 7.790214 39 C 8.574153 7.014693 7.433109 7.284582 8.459921 40 H 8.997052 7.605748 8.433728 8.319014 9.510870 41 H 8.972765 7.483567 7.391733 7.042434 8.126719 42 H 9.077142 7.295397 7.468365 7.354032 8.486471 43 H 6.807078 5.235488 6.779559 7.029538 8.360482 44 H 6.668458 5.489661 6.683370 6.691944 7.983957 45 O 4.538440 2.936167 4.804272 5.276484 6.665517 46 H 6.852118 4.841548 2.912150 2.833815 4.073416 16 17 18 19 20 16 C 0.000000 17 C 1.391999 0.000000 18 C 2.410028 1.389932 0.000000 19 H 3.383466 2.136348 1.080460 0.000000 20 H 2.149680 1.080899 2.142211 2.452400 0.000000 21 H 1.081206 2.148208 3.389828 4.274324 2.477937 22 H 2.148660 3.389544 3.860864 4.941233 4.286044 23 H 3.393662 3.864466 3.388377 4.287227 4.945347 24 C 5.422085 4.544457 3.198362 2.771924 5.108516 25 C 6.075052 5.301031 4.085788 3.753792 5.852581 26 C 7.016362 6.105943 4.984066 4.447295 6.463903 27 C 7.365222 6.259101 5.162578 4.376693 6.427336 28 C 6.841787 5.636478 4.496599 3.571725 5.760525 29 C 5.865156 4.744222 3.465788 2.648378 5.055979 30 H 5.737467 4.583481 3.355466 2.501229 4.845534 31 H 7.405893 6.114495 5.076262 4.052205 6.080425 32 H 8.253672 7.113603 6.102738 5.275325 7.174398 33 H 7.692478 6.871415 5.831523 5.378391 7.231473 34 H 6.116336 5.568299 4.427213 4.343990 6.246963 35 C 5.373353 5.228672 4.120164 4.481370 6.193725 36 C 6.771761 6.594851 5.421252 5.647993 7.534680 37 O 7.469520 7.462486 6.397782 6.723428 8.439795 38 C 8.866932 8.837809 7.728318 7.983093 9.805191 39 C 9.611992 9.729399 8.727736 9.074244 10.721141 40 H 10.666571 10.760883 9.724710 10.029011 11.747765 41 H 9.361203 9.630350 8.736089 9.202638 10.660191 42 H 9.580956 9.673698 8.697412 9.022596 10.632309 43 H 9.332102 9.150377 7.953612 8.066027 10.058250 44 H 9.094347 9.091994 7.983533 8.254470 10.074824 45 O 7.508372 7.188497 5.925009 5.986107 8.065632 46 H 5.066595 5.113448 4.192970 4.714249 6.110329 21 22 23 24 25 21 H 0.000000 22 H 2.477543 0.000000 23 H 4.287517 2.471494 0.000000 24 C 6.455671 6.212125 4.482837 0.000000 25 C 7.066347 6.724083 5.001196 1.395065 0.000000 26 C 7.940522 7.879233 6.329276 2.416557 1.390597 27 C 8.254680 8.518710 7.097398 2.796880 2.412815 28 C 7.743481 8.127473 6.748892 2.423160 2.784568 29 C 6.836686 7.007788 5.518870 1.400060 2.409618 30 H 6.685052 6.957638 5.572351 2.158205 3.393988 31 H 8.249658 8.850208 7.594489 3.400302 3.865757 32 H 9.091724 9.484738 8.142034 3.878095 3.392152 33 H 8.578003 8.442510 6.922573 3.392094 2.141188 34 H 7.101437 6.438068 4.611961 2.143570 1.080955 35 C 6.411486 5.029422 2.629602 3.000285 3.283807 36 C 7.810280 6.323059 3.866827 3.688828 3.814953 37 O 8.452053 6.726200 4.368315 4.768446 4.573010 38 C 9.853175 8.071091 5.704570 5.833179 5.594350 39 C 10.532124 8.593616 6.410659 7.006403 6.584667 40 H 11.594901 9.639233 7.435955 7.858590 7.432133 41 H 10.225723 8.131553 6.085525 7.392623 7.064481 42 H 10.482764 8.641728 6.552771 6.909574 6.287088 43 H 10.352443 8.749621 6.343784 5.667074 5.331966 44 H 10.080061 8.235833 5.850125 6.234186 6.214988 45 O 8.570101 7.222299 4.766611 3.872354 4.172887 46 H 6.041379 4.509300 2.274908 3.528288 3.544363 26 27 28 29 30 26 C 0.000000 27 C 1.391611 0.000000 28 C 2.408113 1.391723 0.000000 29 C 2.778491 2.409607 1.390992 0.000000 30 H 3.859347 3.383475 2.137326 1.080927 0.000000 31 H 3.390107 2.149782 1.081213 2.144297 2.454641 32 H 2.148172 1.081241 2.148274 3.390036 4.275157 33 H 1.080932 2.148745 3.389417 3.859403 4.940267 34 H 2.148772 3.393075 3.865372 3.388397 4.287772 35 C 4.659171 5.563390 5.405951 4.276845 4.610213 36 C 5.057879 5.978559 5.903368 4.882014 5.239125 37 O 5.727869 6.827222 6.964332 6.051805 6.513820 38 C 6.605247 7.665119 7.845378 7.018317 7.468212 39 C 7.532494 8.713215 9.040662 8.270159 8.791435 40 H 8.303323 9.446176 9.789480 9.065525 9.575950 41 H 8.117842 9.313541 9.570257 8.696658 9.154456 42 H 7.125110 8.382834 8.863189 8.206944 8.840571 43 H 6.178694 7.185724 7.440774 6.757684 7.271952 44 H 7.286276 8.238594 8.257854 7.332992 7.640438 45 O 5.283844 6.005716 5.804610 4.817915 5.065380 46 H 4.881108 5.923410 5.919134 4.874041 5.295015 31 32 33 34 35 31 H 0.000000 32 H 2.478419 0.000000 33 H 4.286248 2.477076 0.000000 34 H 4.946516 4.285907 2.468419 0.000000 35 C 6.366228 6.604056 5.210984 2.787785 0.000000 36 C 6.845328 6.960770 5.510241 3.281028 1.416912 37 O 7.958967 7.744825 5.950800 3.780025 2.302143 38 C 8.798360 8.510631 6.746087 4.856202 3.619791 39 C 10.037622 9.508055 7.500756 5.700507 4.666795 40 H 10.756617 10.195216 8.236428 6.593181 5.629127 41 H 10.577943 10.162036 8.134254 6.146566 4.759883 42 H 9.891772 9.115807 6.955724 5.332727 4.795557 43 H 8.362957 7.955453 6.271903 4.688701 3.980002 44 H 9.152559 9.121444 7.542153 5.581472 3.925735 45 O 6.642912 6.953727 5.817777 3.891062 2.380401 46 H 6.922379 6.929929 5.288812 2.831744 1.080098 36 37 38 39 40 36 C 0.000000 37 O 1.377150 0.000000 38 C 2.381059 1.430757 0.000000 39 C 3.662505 2.379167 1.516481 0.000000 40 H 4.501231 3.330011 2.147135 1.090516 0.000000 41 H 3.947381 2.650011 2.161952 1.089749 1.767550 42 H 3.956192 2.640848 2.162788 1.089862 1.767287 43 H 2.661681 2.068442 1.089524 2.165757 2.496013 44 H 2.639784 2.070337 1.089172 2.166436 2.503326 45 O 1.232456 2.275237 2.654145 4.144239 4.759930 46 H 2.159622 2.461109 3.890204 4.623614 5.672084 41 42 43 44 45 41 H 0.000000 42 H 1.765126 0.000000 43 H 3.072314 2.522865 0.000000 44 H 2.516589 3.073342 1.752489 0.000000 45 O 4.576759 4.577989 2.611806 2.606366 0.000000 46 H 4.583377 4.596778 4.375938 4.348973 3.309085 46 46 H 0.000000 Stoichiometry C22H21O2P Framework group C1[X(C22H21O2P)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.217808 -0.028462 -0.188270 2 6 0 -0.404267 -1.142723 1.244544 3 6 0 0.042288 -0.782135 2.517073 4 6 0 -0.057849 -1.680198 3.572879 5 6 0 -0.603225 -2.943868 3.368870 6 6 0 -1.041695 -3.311062 2.100613 7 6 0 -0.944452 -2.414512 1.042842 8 1 0 -1.281952 -2.715238 0.061472 9 1 0 -1.458179 -4.294096 1.931115 10 1 0 -0.679431 -3.641362 4.191661 11 1 0 0.304101 -1.395367 4.550655 12 1 0 0.502231 0.179420 2.681386 13 6 0 -1.579903 -0.385113 -1.350141 14 6 0 -1.346996 -1.199164 -2.460865 15 6 0 -2.383798 -1.496173 -3.340178 16 6 0 -3.660182 -0.990219 -3.115921 17 6 0 -3.899284 -0.181783 -2.008255 18 6 0 -2.864626 0.121344 -1.131039 19 1 0 -3.064038 0.757587 -0.280849 20 1 0 -4.887887 0.216572 -1.828474 21 1 0 -4.463686 -1.221302 -3.801478 22 1 0 -2.190815 -2.123682 -4.198956 23 1 0 -0.356760 -1.595919 -2.628609 24 6 0 -0.546509 1.665958 0.440590 25 6 0 0.129176 2.727406 -0.161893 26 6 0 -0.104645 4.034268 0.251871 27 6 0 -1.009686 4.294523 1.276444 28 6 0 -1.687551 3.242158 1.884654 29 6 0 -1.460005 1.935042 1.466887 30 1 0 -1.993169 1.127775 1.949027 31 1 0 -2.389216 3.436041 2.684090 32 1 0 -1.180828 5.310799 1.603515 33 1 0 0.429254 4.846644 -0.220793 34 1 0 0.849375 2.523549 -0.941777 35 6 0 1.239142 -0.235018 -1.042465 36 6 0 2.490469 -0.261128 -0.378283 37 8 0 3.526839 -0.123886 -1.274745 38 6 0 4.845325 -0.227777 -0.728972 39 6 0 5.828770 -0.089946 -1.875075 40 1 0 6.849363 -0.152824 -1.496046 41 1 0 5.686711 -0.881976 -2.609964 42 1 0 5.710052 0.868074 -2.380943 43 1 0 4.993851 0.551939 0.017382 44 1 0 4.958597 -1.184038 -0.220021 45 8 0 2.702587 -0.405036 0.827223 46 1 0 1.211133 -0.033579 -2.103243 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2072294 0.1587332 0.1546078 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 859 symmetry adapted cartesian basis functions of A symmetry. There are 809 symmetry adapted basis functions of A symmetry. 809 basis functions, 1232 primitive gaussians, 859 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2269.9204725064 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.66D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 9.83D-07 NBFU= 803 Initial guess from the checkpoint file: "/scratch/webmo-13362/124567/Gau-8359.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994006 0.097252 0.038581 -0.031718 Ang= 12.55 deg. ExpMin= 3.48D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1343.09178127 A.U. after 14 cycles NFock= 14 Conv=0.35D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000756529 -0.002211724 0.001107810 2 6 -0.000600221 0.001834651 0.001008915 3 6 -0.001377158 -0.001692788 0.001107605 4 6 -0.001923114 0.000106400 -0.000967423 5 6 -0.000054529 -0.000065129 -0.002027603 6 6 0.001523078 0.000157439 -0.000633045 7 6 0.001430811 -0.000103900 0.001833152 8 1 -0.001246249 0.000369338 -0.000858368 9 1 -0.001393268 0.000115418 0.000942942 10 1 0.000003754 -0.000019757 0.001557105 11 1 0.001417908 0.000070029 0.000929276 12 1 0.001452581 0.000030670 -0.001161770 13 6 -0.000088267 0.002054236 -0.000364476 14 6 -0.000750967 0.002245056 -0.000200111 15 6 0.001482678 0.000937921 0.000422058 16 6 0.001724180 -0.001082039 0.000577724 17 6 -0.000068863 -0.002447443 0.000277566 18 6 -0.001975388 -0.000662866 -0.000391871 19 1 0.000719514 0.000379388 -0.000180483 20 1 -0.000110525 0.001659742 -0.000178420 21 1 -0.001392434 0.000668406 -0.000444134 22 1 -0.001431606 -0.000804630 -0.000461274 23 1 -0.000541584 -0.001332062 0.000207983 24 6 0.001862351 0.003219670 0.001808876 25 6 0.001159002 0.001460436 0.001333423 26 6 -0.000458433 0.000702088 0.001192301 27 6 -0.001540941 -0.001565075 0.000349825 28 6 -0.001244305 -0.001933851 -0.001155184 29 6 0.000767937 -0.000221493 -0.001841242 30 1 -0.000267643 -0.000112394 0.001645254 31 1 0.000515405 0.001330914 0.000719516 32 1 0.001174545 0.000871773 -0.000616908 33 1 0.000973625 -0.000329503 -0.001444328 34 1 -0.000530664 -0.001642258 -0.000559332 35 6 -0.000150243 0.004033108 -0.004625964 36 6 0.004131552 -0.003960165 0.007166619 37 8 -0.000918599 -0.000173978 0.001167056 38 6 0.000771596 -0.002479617 -0.001850716 39 6 0.000183567 0.000966995 0.001053735 40 1 0.000805040 -0.001330953 0.000327092 41 1 -0.001431626 -0.000388427 0.000051904 42 1 0.000559861 0.000594455 -0.001204312 43 1 0.001990248 0.001014146 -0.000031657 44 1 -0.001220623 -0.000186865 0.002003019 45 8 -0.002582851 0.000847308 -0.007796499 46 1 -0.000592604 -0.000922675 0.000204363 ------------------------------------------------------------------- Cartesian Forces: Max 0.007796499 RMS 0.001626880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007812986 RMS 0.001074635 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.80D-02 DEPred=-1.61D-02 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 5.33D-01 DXNew= 8.4853D-01 1.5981D+00 Trust test= 1.12D+00 RLast= 5.33D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00322 0.01184 0.01217 0.01228 0.01291 Eigenvalues --- 0.01499 0.02016 0.02070 0.02157 0.02165 Eigenvalues --- 0.02184 0.02462 0.02538 0.02808 0.02814 Eigenvalues --- 0.02816 0.02827 0.02828 0.02828 0.02831 Eigenvalues --- 0.02833 0.02838 0.02845 0.02846 0.02847 Eigenvalues --- 0.02857 0.02859 0.02859 0.02860 0.02860 Eigenvalues --- 0.02861 0.02863 0.02864 0.02866 0.02868 Eigenvalues --- 0.02868 0.02871 0.05260 0.05489 0.05624 Eigenvalues --- 0.05657 0.05995 0.07167 0.08272 0.11271 Eigenvalues --- 0.13649 0.15503 0.15916 0.15990 0.15998 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16020 Eigenvalues --- 0.16569 0.17185 0.21839 0.21936 0.22000 Eigenvalues --- 0.22000 0.22000 0.22001 0.22001 0.22018 Eigenvalues --- 0.23449 0.23474 0.23502 0.24629 0.24960 Eigenvalues --- 0.24992 0.24999 0.25183 0.25679 0.25899 Eigenvalues --- 0.26345 0.26551 0.27157 0.29093 0.31745 Eigenvalues --- 0.31836 0.32116 0.32134 0.32232 0.33210 Eigenvalues --- 0.33220 0.33231 0.33249 0.33257 0.33264 Eigenvalues --- 0.33273 0.33280 0.33294 0.33306 0.33314 Eigenvalues --- 0.33321 0.33343 0.33367 0.33427 0.33839 Eigenvalues --- 0.42999 0.50356 0.50381 0.50392 0.50428 Eigenvalues --- 0.50516 0.50547 0.50622 0.52200 0.56030 Eigenvalues --- 0.56095 0.56107 0.56497 0.56508 0.56617 Eigenvalues --- 0.56657 0.56684 0.56867 0.56905 0.56919 Eigenvalues --- 0.58956 1.01296 RFO step: Lambda=-2.10436534D-03 EMin= 3.21729372D-03 Quartic linear search produced a step of 0.01146. Iteration 1 RMS(Cart)= 0.06547797 RMS(Int)= 0.00222899 Iteration 2 RMS(Cart)= 0.00385930 RMS(Int)= 0.00004075 Iteration 3 RMS(Cart)= 0.00001149 RMS(Int)= 0.00004059 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44806 0.00178 0.00036 0.00785 0.00821 3.45627 R2 3.44969 0.00299 0.00034 0.01242 0.01275 3.46245 R3 3.47143 0.00236 0.00051 0.01051 0.01102 3.48245 R4 3.21532 0.00300 -0.00120 0.00771 0.00651 3.22183 R5 2.63802 -0.00025 0.00046 0.00121 0.00168 2.63970 R6 2.63881 0.00051 0.00047 0.00261 0.00308 2.64189 R7 2.62616 -0.00013 0.00044 0.00126 0.00169 2.62785 R8 2.03804 0.00182 -0.00031 0.00455 0.00425 2.04229 R9 2.62931 -0.00032 0.00046 0.00098 0.00143 2.63075 R10 2.04246 0.00169 -0.00028 0.00423 0.00395 2.04641 R11 2.62907 -0.00051 0.00046 0.00066 0.00112 2.63019 R12 2.04343 0.00155 -0.00028 0.00385 0.00357 2.04700 R13 2.62674 -0.00005 0.00044 0.00147 0.00191 2.62866 R14 2.04278 0.00168 -0.00028 0.00421 0.00393 2.04671 R15 2.04180 0.00150 -0.00029 0.00366 0.00337 2.04518 R16 2.63929 0.00098 0.00048 0.00349 0.00397 2.64326 R17 2.64225 -0.00035 0.00048 0.00114 0.00163 2.64388 R18 2.62961 -0.00048 0.00045 0.00072 0.00117 2.63079 R19 2.04066 0.00133 -0.00030 0.00311 0.00282 2.04348 R20 2.62899 -0.00105 0.00045 -0.00034 0.00011 2.62910 R21 2.04275 0.00170 -0.00028 0.00426 0.00398 2.04673 R22 2.63050 -0.00062 0.00047 0.00044 0.00090 2.63140 R23 2.04318 0.00160 -0.00029 0.00398 0.00369 2.04687 R24 2.62659 -0.00023 0.00044 0.00110 0.00154 2.62813 R25 2.04260 0.00167 -0.00029 0.00417 0.00388 2.04649 R26 2.04177 0.00075 -0.00028 0.00142 0.00114 2.04291 R27 2.63629 0.00022 0.00046 0.00201 0.00247 2.63876 R28 2.64573 -0.00097 0.00049 -0.00002 0.00047 2.64620 R29 2.62785 -0.00009 0.00044 0.00140 0.00185 2.62970 R30 2.04271 0.00179 -0.00027 0.00456 0.00429 2.04700 R31 2.62976 -0.00097 0.00045 -0.00009 0.00037 2.63013 R32 2.04267 0.00175 -0.00028 0.00442 0.00413 2.04680 R33 2.62998 0.00006 0.00047 0.00172 0.00219 2.63217 R34 2.04325 0.00159 -0.00028 0.00394 0.00365 2.04690 R35 2.62859 -0.00048 0.00045 0.00066 0.00111 2.62970 R36 2.04320 0.00160 -0.00028 0.00398 0.00370 2.04689 R37 2.04266 0.00147 -0.00028 0.00357 0.00329 2.04595 R38 2.67758 0.00531 0.00058 0.01191 0.01249 2.69006 R39 2.04109 0.00024 -0.00032 -0.00009 -0.00041 2.04068 R40 2.60244 0.00070 0.00009 0.00159 0.00168 2.60412 R41 2.32900 -0.00781 0.00009 -0.00739 -0.00730 2.32171 R42 2.70374 0.00244 0.00026 0.00624 0.00650 2.71024 R43 2.86573 -0.00005 -0.00019 -0.00083 -0.00102 2.86471 R44 2.05890 0.00219 -0.00035 0.00583 0.00549 2.06439 R45 2.05824 0.00224 -0.00035 0.00598 0.00563 2.06387 R46 2.06078 0.00158 -0.00027 0.00405 0.00377 2.06455 R47 2.05933 0.00148 -0.00029 0.00369 0.00340 2.06272 R48 2.05954 0.00143 -0.00029 0.00352 0.00323 2.06277 A1 1.87993 -0.00042 -0.00018 -0.00329 -0.00350 1.87643 A2 1.85061 -0.00091 -0.00094 -0.01194 -0.01292 1.83769 A3 1.99061 0.00060 0.00072 0.00375 0.00448 1.99510 A4 1.83856 0.00084 -0.00053 0.00559 0.00499 1.84356 A5 1.87096 0.00010 -0.00018 0.00415 0.00398 1.87493 A6 2.02312 -0.00020 0.00101 0.00171 0.00271 2.02583 A7 2.12397 -0.00114 0.00003 -0.00471 -0.00469 2.11927 A8 2.07406 0.00144 -0.00015 0.00503 0.00486 2.07892 A9 2.08365 -0.00031 0.00012 -0.00079 -0.00068 2.08297 A10 2.09737 -0.00002 -0.00009 -0.00031 -0.00041 2.09696 A11 2.10088 -0.00032 -0.00010 -0.00224 -0.00234 2.09854 A12 2.08420 0.00035 0.00018 0.00268 0.00285 2.08705 A13 2.09875 0.00019 0.00002 0.00064 0.00066 2.09941 A14 2.08618 -0.00001 -0.00006 0.00005 -0.00001 2.08617 A15 2.09816 -0.00018 0.00004 -0.00069 -0.00065 2.09750 A16 2.09082 0.00014 0.00003 0.00043 0.00046 2.09129 A17 2.09657 -0.00009 -0.00001 -0.00034 -0.00035 2.09622 A18 2.09576 -0.00005 -0.00002 -0.00010 -0.00011 2.09565 A19 2.09604 -0.00020 0.00000 -0.00098 -0.00098 2.09506 A20 2.09946 -0.00006 0.00006 -0.00031 -0.00025 2.09920 A21 2.08769 0.00026 -0.00006 0.00129 0.00123 2.08892 A22 2.09969 0.00020 -0.00007 0.00098 0.00090 2.10059 A23 2.10078 -0.00021 -0.00011 -0.00149 -0.00162 2.09917 A24 2.08266 0.00001 0.00018 0.00061 0.00076 2.08343 A25 2.08934 -0.00030 -0.00018 -0.00196 -0.00214 2.08720 A26 2.11190 0.00154 0.00009 0.00620 0.00629 2.11818 A27 2.08170 -0.00124 0.00010 -0.00433 -0.00423 2.07747 A28 2.09751 0.00076 -0.00008 0.00339 0.00330 2.10081 A29 2.08358 0.00016 -0.00023 0.00083 0.00059 2.08417 A30 2.10210 -0.00092 0.00031 -0.00422 -0.00391 2.09819 A31 2.09914 -0.00014 0.00001 -0.00085 -0.00084 2.09830 A32 2.08621 0.00023 -0.00006 0.00126 0.00120 2.08741 A33 2.09783 -0.00010 0.00005 -0.00041 -0.00036 2.09747 A34 2.09103 -0.00011 0.00004 -0.00093 -0.00089 2.09013 A35 2.09657 -0.00001 -0.00002 0.00007 0.00005 2.09662 A36 2.09558 0.00012 -0.00002 0.00086 0.00085 2.09643 A37 2.09555 0.00043 0.00000 0.00153 0.00153 2.09708 A38 2.09843 -0.00029 0.00005 -0.00110 -0.00106 2.09737 A39 2.08919 -0.00014 -0.00004 -0.00044 -0.00048 2.08871 A40 2.10143 0.00029 -0.00006 0.00119 0.00113 2.10255 A41 2.10155 -0.00016 -0.00011 -0.00105 -0.00117 2.10038 A42 2.08020 -0.00013 0.00017 -0.00017 0.00000 2.08019 A43 2.05703 -0.00128 -0.00035 -0.00604 -0.00638 2.05065 A44 2.14715 0.00130 0.00024 0.00586 0.00610 2.15325 A45 2.07871 -0.00001 0.00011 0.00032 0.00040 2.07912 A46 2.10030 0.00048 -0.00008 0.00206 0.00197 2.10227 A47 2.08379 -0.00045 -0.00023 -0.00314 -0.00336 2.08043 A48 2.09894 -0.00003 0.00031 0.00110 0.00141 2.10035 A49 2.09922 -0.00064 0.00001 -0.00274 -0.00273 2.09649 A50 2.08649 0.00059 -0.00007 0.00285 0.00278 2.08927 A51 2.09742 0.00005 0.00006 -0.00011 -0.00005 2.09737 A52 2.09106 0.00013 0.00004 0.00067 0.00070 2.09176 A53 2.09605 -0.00006 -0.00002 -0.00033 -0.00036 2.09569 A54 2.09605 -0.00006 -0.00002 -0.00036 -0.00038 2.09568 A55 2.09397 0.00049 -0.00001 0.00203 0.00201 2.09598 A56 2.09858 -0.00030 0.00005 -0.00119 -0.00113 2.09745 A57 2.09063 -0.00020 -0.00005 -0.00085 -0.00090 2.08973 A58 2.10308 -0.00045 -0.00007 -0.00230 -0.00238 2.10069 A59 2.10048 0.00003 -0.00009 -0.00038 -0.00046 2.10002 A60 2.07961 0.00041 0.00016 0.00264 0.00281 2.08242 A61 2.12131 -0.00221 -0.00036 -0.00852 -0.00913 2.11218 A62 2.03555 0.00247 0.00010 0.01716 0.01703 2.05259 A63 2.07911 -0.00006 0.00039 0.00334 0.00345 2.08256 A64 1.93652 0.00471 -0.00107 0.01553 0.01425 1.95077 A65 2.23021 -0.00250 0.00077 -0.00675 -0.00619 2.22402 A66 2.11628 -0.00219 0.00030 -0.00812 -0.00804 2.10825 A67 2.02411 -0.00094 -0.00010 -0.00420 -0.00430 2.01981 A68 1.87835 0.00072 -0.00007 0.00214 0.00207 1.88042 A69 1.91237 -0.00039 0.00001 -0.00233 -0.00232 1.91005 A70 1.91542 -0.00072 0.00002 -0.00677 -0.00675 1.90866 A71 1.94365 0.00003 0.00019 0.00268 0.00286 1.94651 A72 1.94498 0.00012 0.00024 0.00222 0.00246 1.94743 A73 1.86925 0.00020 -0.00040 0.00177 0.00136 1.87060 A74 1.91665 0.00029 -0.00013 0.00148 0.00135 1.91801 A75 1.93806 -0.00013 0.00000 -0.00072 -0.00072 1.93734 A76 1.93911 -0.00038 0.00001 -0.00241 -0.00240 1.93671 A77 1.89071 -0.00005 0.00006 0.00017 0.00023 1.89094 A78 1.89015 0.00003 0.00003 0.00019 0.00022 1.89037 A79 1.88774 0.00024 0.00002 0.00136 0.00139 1.88913 D1 -2.63693 -0.00099 -0.00024 -0.06090 -0.06116 -2.69810 D2 0.56401 -0.00077 -0.00009 -0.05174 -0.05186 0.51215 D3 -0.67552 -0.00064 -0.00145 -0.06152 -0.06293 -0.73846 D4 2.52542 -0.00042 -0.00130 -0.05236 -0.05363 2.47179 D5 1.57200 -0.00119 -0.00034 -0.06614 -0.06649 1.50551 D6 -1.51024 -0.00097 -0.00019 -0.05698 -0.05718 -1.56742 D7 -1.73448 -0.00002 -0.00076 0.02281 0.02205 -1.71242 D8 1.38298 -0.00014 -0.00054 0.01875 0.01820 1.40118 D9 2.57918 0.00081 0.00071 0.03520 0.03592 2.61510 D10 -0.58655 0.00068 0.00092 0.03114 0.03207 -0.55448 D11 0.41480 0.00052 -0.00010 0.02782 0.02772 0.44252 D12 -2.75093 0.00039 0.00012 0.02376 0.02387 -2.72706 D13 2.59115 -0.00012 0.00001 -0.01621 -0.01621 2.57493 D14 -0.57688 0.00001 0.00021 -0.00997 -0.00977 -0.58665 D15 -1.70199 -0.00062 -0.00094 -0.02258 -0.02351 -1.72550 D16 1.41318 -0.00048 -0.00074 -0.01634 -0.01707 1.39610 D17 0.36286 -0.00002 -0.00092 -0.01250 -0.01342 0.34944 D18 -2.80516 0.00011 -0.00073 -0.00626 -0.00698 -2.81214 D19 -0.86918 -0.00029 -0.00053 -0.03774 -0.03822 -0.90740 D20 2.60068 -0.00099 -0.00105 -0.07893 -0.08005 2.52063 D21 -2.94853 -0.00019 -0.00063 -0.03873 -0.03929 -2.98782 D22 0.52134 -0.00089 -0.00114 -0.07991 -0.08112 0.44021 D23 1.28775 -0.00120 -0.00045 -0.04974 -0.05010 1.23765 D24 -1.52557 -0.00191 -0.00096 -0.09093 -0.09193 -1.61750 D25 -3.08795 -0.00001 0.00040 0.00326 0.00365 -3.08430 D26 0.01205 0.00015 0.00003 0.00687 0.00689 0.01894 D27 -0.00603 -0.00017 0.00025 -0.00575 -0.00550 -0.01152 D28 3.09397 -0.00002 -0.00012 -0.00214 -0.00226 3.09172 D29 3.08828 -0.00003 -0.00039 -0.00212 -0.00254 3.08574 D30 -0.04270 -0.00035 -0.00031 -0.01258 -0.01290 -0.05560 D31 0.00464 0.00021 -0.00025 0.00697 0.00672 0.01136 D32 -3.12633 -0.00010 -0.00017 -0.00349 -0.00365 -3.12998 D33 0.00018 0.00007 -0.00012 0.00244 0.00232 0.00250 D34 3.12635 0.00009 -0.00021 0.00269 0.00248 3.12883 D35 -3.10021 -0.00007 0.00025 -0.00102 -0.00078 -3.10099 D36 0.02596 -0.00004 0.00015 -0.00077 -0.00062 0.02534 D37 0.00708 -0.00001 -0.00001 -0.00027 -0.00028 0.00681 D38 3.14072 0.00000 0.00000 -0.00007 -0.00006 3.14065 D39 -3.11898 -0.00003 0.00008 -0.00052 -0.00044 -3.11942 D40 0.01466 -0.00002 0.00010 -0.00033 -0.00023 0.01443 D41 -0.00846 0.00005 0.00001 0.00147 0.00148 -0.00698 D42 3.13158 0.00007 0.00004 0.00235 0.00239 3.13397 D43 3.14108 0.00004 -0.00001 0.00128 0.00127 -3.14083 D44 -0.00206 0.00006 0.00003 0.00216 0.00218 0.00012 D45 0.00260 -0.00016 0.00013 -0.00485 -0.00473 -0.00214 D46 3.13368 0.00016 0.00004 0.00548 0.00552 3.13921 D47 -3.13746 -0.00018 0.00009 -0.00573 -0.00564 3.14009 D48 -0.00637 0.00014 0.00001 0.00461 0.00462 -0.00175 D49 3.12222 -0.00005 -0.00004 -0.00287 -0.00290 3.11932 D50 -0.01758 0.00007 -0.00008 0.00096 0.00090 -0.01668 D51 0.00435 0.00003 -0.00025 0.00097 0.00071 0.00506 D52 -3.13545 0.00015 -0.00029 0.00481 0.00451 -3.13094 D53 -3.11725 0.00009 0.00007 0.00352 0.00360 -3.11365 D54 0.03031 0.00025 0.00017 0.00927 0.00943 0.03974 D55 0.00031 -0.00002 0.00028 -0.00049 -0.00020 0.00011 D56 -3.13532 0.00014 0.00038 0.00526 0.00563 -3.12969 D57 -0.00549 -0.00002 0.00008 -0.00083 -0.00076 -0.00625 D58 3.13682 0.00001 0.00000 0.00032 0.00032 3.13713 D59 3.13429 -0.00015 0.00011 -0.00471 -0.00459 3.12970 D60 -0.00659 -0.00011 0.00003 -0.00355 -0.00351 -0.01010 D61 0.00193 0.00000 0.00007 0.00019 0.00027 0.00220 D62 3.14000 0.00004 -0.00009 0.00097 0.00088 3.14088 D63 -3.14038 -0.00004 0.00015 -0.00097 -0.00081 -3.14119 D64 -0.00231 0.00000 -0.00001 -0.00019 -0.00020 -0.00251 D65 0.00273 0.00001 -0.00004 0.00028 0.00024 0.00297 D66 3.13951 -0.00004 -0.00018 -0.00158 -0.00176 3.13775 D67 -3.13535 -0.00003 0.00012 -0.00049 -0.00037 -3.13572 D68 0.00144 -0.00007 -0.00002 -0.00235 -0.00237 -0.00094 D69 -0.00385 0.00000 -0.00014 -0.00014 -0.00027 -0.00412 D70 3.13185 -0.00016 -0.00023 -0.00581 -0.00604 3.12581 D71 -3.14066 0.00005 0.00000 0.00172 0.00172 -3.13894 D72 -0.00496 -0.00011 -0.00009 -0.00396 -0.00405 -0.00901 D73 3.11467 -0.00013 -0.00006 -0.00448 -0.00458 3.11010 D74 -0.04558 -0.00008 -0.00029 -0.00342 -0.00373 -0.04931 D75 -0.00156 -0.00028 -0.00026 -0.01056 -0.01083 -0.01239 D76 3.12138 -0.00023 -0.00049 -0.00950 -0.00999 3.11139 D77 -3.11937 0.00023 0.00005 0.00660 0.00661 -3.11275 D78 0.02889 0.00037 0.00013 0.01159 0.01170 0.04059 D79 -0.00451 0.00035 0.00024 0.01283 0.01306 0.00854 D80 -3.13944 0.00049 0.00032 0.01782 0.01814 -3.12130 D81 0.00638 0.00005 0.00014 0.00209 0.00222 0.00860 D82 3.13683 0.00006 -0.00006 0.00211 0.00205 3.13889 D83 -3.11639 0.00000 0.00037 0.00107 0.00142 -3.11498 D84 0.01406 0.00002 0.00017 0.00109 0.00125 0.01531 D85 -0.00511 0.00013 0.00001 0.00429 0.00431 -0.00081 D86 3.12936 0.00003 -0.00016 0.00038 0.00023 3.12959 D87 -3.13550 0.00011 0.00021 0.00425 0.00446 -3.13104 D88 -0.00102 0.00001 0.00004 0.00034 0.00038 -0.00065 D89 -0.00095 -0.00006 -0.00004 -0.00204 -0.00207 -0.00302 D90 3.13720 -0.00018 -0.00016 -0.00677 -0.00693 3.13027 D91 -3.13543 0.00004 0.00013 0.00187 0.00201 -3.13342 D92 0.00272 -0.00009 0.00001 -0.00286 -0.00285 -0.00013 D93 0.00578 -0.00018 -0.00009 -0.00658 -0.00668 -0.00090 D94 3.14079 -0.00032 -0.00018 -0.01153 -0.01173 3.12906 D95 -3.13238 -0.00005 0.00003 -0.00187 -0.00184 -3.13422 D96 0.00262 -0.00020 -0.00006 -0.00682 -0.00688 -0.00426 D97 -2.89602 -0.00191 -0.00162 -0.07148 -0.07304 -2.96906 D98 0.26541 -0.00292 -0.00148 -0.11006 -0.11147 0.15394 D99 -0.09065 -0.00075 -0.00116 -0.02686 -0.02808 -0.11873 D100 3.07078 -0.00175 -0.00101 -0.06544 -0.06651 3.00427 D101 -3.06948 -0.00063 0.00047 -0.02435 -0.02388 -3.09335 D102 0.05377 0.00029 0.00034 0.01131 0.01165 0.06543 D103 3.11347 0.00006 0.00008 0.00427 0.00434 3.11781 D104 -1.05376 0.00031 0.00027 0.00745 0.00771 -1.04604 D105 0.99410 -0.00010 -0.00019 0.00426 0.00408 0.99818 D106 3.13047 0.00012 0.00000 0.00522 0.00522 3.13569 D107 -1.06202 0.00016 -0.00001 0.00594 0.00594 -1.05608 D108 1.03980 0.00013 0.00004 0.00556 0.00559 1.04540 D109 1.03420 0.00012 -0.00008 0.00512 0.00504 1.03924 D110 3.12489 0.00016 -0.00009 0.00584 0.00576 3.13065 D111 -1.05647 0.00013 -0.00005 0.00546 0.00542 -1.05106 D112 -1.05190 -0.00023 0.00013 -0.00041 -0.00028 -1.05218 D113 1.03879 -0.00019 0.00012 0.00031 0.00043 1.03922 D114 3.14061 -0.00022 0.00016 -0.00007 0.00009 3.14070 Item Value Threshold Converged? Maximum Force 0.007813 0.000450 NO RMS Force 0.001075 0.000300 NO Maximum Displacement 0.325475 0.001800 NO RMS Displacement 0.066869 0.001200 NO Predicted change in Energy=-1.140383D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.073682 -0.125368 -0.016042 2 6 0 0.087368 0.015508 1.807454 3 6 0 1.279927 -0.036017 2.532987 4 6 0 1.254253 0.005279 3.922735 5 6 0 0.041403 0.095136 4.600194 6 6 0 -1.150713 0.135605 3.882954 7 6 0 -1.128626 0.094720 2.492705 8 1 0 -2.062104 0.124578 1.945882 9 1 0 -2.098833 0.198369 4.402739 10 1 0 0.024801 0.126228 5.682846 11 1 0 2.183963 -0.047307 4.475525 12 1 0 2.224935 -0.143841 2.019845 13 6 0 -1.434826 0.719150 -0.622942 14 6 0 -2.572650 -0.034702 -0.928830 15 6 0 -3.736033 0.592705 -1.365855 16 6 0 -3.778855 1.977295 -1.495016 17 6 0 -2.651825 2.735226 -1.187880 18 6 0 -1.486226 2.110852 -0.756941 19 1 0 -0.615921 2.713204 -0.536857 20 1 0 -2.676589 3.813127 -1.289412 21 1 0 -4.684633 2.463776 -1.835806 22 1 0 -4.608550 -0.003469 -1.603246 23 1 0 -2.542928 -1.109954 -0.817958 24 6 0 1.486882 0.906629 -0.593862 25 6 0 2.155525 0.495496 -1.748736 26 6 0 3.207335 1.249140 -2.260793 27 6 0 3.608160 2.416450 -1.617482 28 6 0 2.953354 2.829819 -0.459692 29 6 0 1.898418 2.079562 0.050910 30 1 0 1.405982 2.406208 0.958091 31 1 0 3.267744 3.731773 0.051086 32 1 0 4.434179 2.996572 -2.010441 33 1 0 3.719199 0.917661 -3.155926 34 1 0 1.856659 -0.426464 -2.232519 35 6 0 0.029867 -1.728052 -0.595896 36 6 0 0.969346 -2.697500 -0.144275 37 8 0 0.904368 -3.856750 -0.886509 38 6 0 1.773930 -4.916098 -0.463939 39 6 0 1.532136 -6.103346 -1.375012 40 1 0 2.183506 -6.931774 -1.086898 41 1 0 0.496489 -6.441959 -1.309829 42 1 0 1.742953 -5.846992 -2.414899 43 1 0 2.811153 -4.576928 -0.514215 44 1 0 1.565020 -5.161442 0.579594 45 8 0 1.781158 -2.581030 0.770515 46 1 0 -0.536933 -1.919601 -1.494889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.828981 0.000000 3 C 2.821447 1.396871 0.000000 4 C 4.113974 2.415811 1.390598 0.000000 5 C 4.621612 2.794253 2.413396 1.392130 0.000000 6 C 4.095049 2.419704 2.785655 2.408823 1.391837 7 C 2.790662 1.398029 2.412435 2.780485 2.410493 8 H 2.910877 2.156685 3.397006 3.862693 3.386883 9 H 4.934597 3.398296 3.868710 3.392767 2.151803 10 H 5.704648 3.877478 3.394594 2.150388 1.083226 11 H 4.963220 3.393856 2.142630 1.082914 2.150905 12 H 2.961936 2.153995 1.080732 2.141367 3.388675 13 C 1.832248 2.952797 4.230845 5.329535 5.463497 14 C 2.800799 3.816473 5.179433 6.179358 6.117208 15 C 4.105064 5.002144 6.384052 7.295013 7.078866 16 C 4.631479 5.450009 6.772703 7.653303 7.435622 17 C 4.121237 4.885905 6.081390 6.987735 6.908353 18 C 2.825406 3.666440 4.804609 5.817476 5.924158 19 H 2.967202 3.642522 4.536121 5.542415 5.803072 20 H 4.969628 5.626005 6.714213 7.557625 7.476523 21 H 5.714610 6.483775 7.804568 8.629911 8.328743 22 H 4.945440 5.803868 7.196085 8.056612 7.753351 23 H 2.908458 3.883028 5.195805 6.175475 6.122693 24 C 1.842831 2.918742 3.272400 4.611529 5.452169 25 C 2.778807 4.141757 4.402538 5.763523 6.703634 26 C 4.092427 5.273203 5.324177 6.602858 7.643820 27 C 4.638748 5.467237 5.353658 6.484491 7.534570 28 C 4.149996 4.612393 4.468725 5.483670 6.446735 29 C 2.862841 3.259703 3.319475 4.439440 5.299286 30 H 3.022058 2.859301 2.908719 3.817930 4.524161 31 H 5.008400 5.197138 4.930263 5.738517 6.657987 32 H 5.721719 6.508289 6.307824 7.366298 8.450758 33 H 4.923065 6.216045 6.262850 7.550884 8.623231 34 H 2.860495 4.432506 4.816132 6.199714 7.088948 35 C 1.704919 2.969747 3.770350 4.992152 5.506677 36 C 2.726632 3.456522 3.787834 4.891499 5.582999 37 O 3.920582 4.787412 5.141206 6.177906 6.816598 38 C 5.103190 5.685460 5.748113 6.613088 7.332090 39 C 6.301596 7.046689 7.221396 8.090653 8.737651 40 H 7.205918 7.812541 7.840376 8.607128 9.290267 41 H 6.461577 7.182181 7.511133 8.337915 8.824346 42 H 6.424792 7.412026 7.646136 8.640226 9.349635 43 H 5.249601 5.822338 5.678906 6.565599 7.460353 44 H 5.285916 5.521948 5.492450 6.161832 6.791041 45 O 3.092640 3.268972 3.136022 4.111340 4.985484 46 H 2.403978 3.878127 4.803400 6.021973 6.445438 6 7 8 9 10 6 C 0.000000 7 C 1.391026 0.000000 8 H 2.140795 1.082260 0.000000 9 H 1.083073 2.144824 2.458238 0.000000 10 H 2.149774 3.392401 4.280195 2.480665 0.000000 11 H 3.391852 3.863288 4.945475 4.290454 2.479862 12 H 3.865781 3.395126 4.296070 4.948763 4.281484 13 C 4.552400 3.192324 2.710324 5.096036 6.499618 14 C 5.020376 3.716027 2.924038 5.357653 7.105414 15 C 5.868801 4.683487 3.740159 6.009376 8.002853 16 C 6.262708 5.144873 4.268439 6.385183 8.331623 17 C 5.892769 4.779028 4.121131 6.164127 7.821641 18 C 5.053988 3.840945 3.403259 5.536711 6.905996 19 H 5.144390 4.037024 3.867353 5.737859 6.766658 20 H 6.527314 5.525137 4.944705 6.767633 8.336852 21 H 7.114294 6.082237 5.162428 7.123052 9.174585 22 H 6.486476 5.375530 4.370023 6.512394 8.635502 23 H 5.058483 3.796311 3.064975 5.400426 7.098015 24 C 5.252930 4.126376 4.433645 6.190719 6.491823 25 C 6.540387 5.379228 5.619269 7.485218 7.739816 26 C 7.614340 6.536741 6.835769 8.582668 8.630808 27 C 7.622593 6.687392 7.078286 8.586775 8.448690 28 C 6.554444 5.732362 6.185461 7.489483 7.322335 29 C 5.268845 4.366344 4.806102 6.201235 6.248572 30 H 4.499683 3.757958 4.267222 5.387381 5.424875 31 H 6.865741 6.206265 6.708904 7.760282 7.431915 32 H 8.608616 7.722945 8.130347 9.572829 9.320309 33 H 8.594969 7.489037 7.751186 9.565578 9.612431 34 H 6.838071 5.613493 5.754945 7.750030 8.143351 35 C 4.992703 3.768827 3.777462 5.764443 6.546829 36 C 5.360943 4.376259 4.639243 6.202831 6.543771 37 O 6.550575 5.582676 5.716063 7.310222 7.732669 38 C 7.277961 6.501913 6.777227 8.052366 8.140483 39 C 8.588854 7.775276 7.920477 9.288593 9.533783 40 H 9.260901 8.553093 8.775823 9.965614 10.015230 41 H 8.540645 7.734885 7.763084 9.135813 9.605263 42 H 9.155748 8.224019 8.315920 9.888674 10.208079 43 H 7.565676 6.810853 7.204504 8.431361 8.263595 44 H 6.807797 6.208298 6.554753 7.534442 7.508322 45 O 5.065891 4.311893 4.844839 5.997702 5.877502 46 H 5.789801 4.506495 4.282957 6.458121 7.484707 11 12 13 14 15 11 H 0.000000 12 H 2.457919 0.000000 13 C 6.299005 4.595968 0.000000 14 C 7.199485 5.632354 1.398751 0.000000 15 C 8.341324 6.894824 2.421459 1.392153 0.000000 16 C 8.677648 7.273167 2.799628 2.413220 1.391260 17 C 7.949936 6.508557 2.421736 2.783142 2.407816 18 C 6.745860 5.154308 1.399082 2.411071 2.781578 19 H 6.370537 4.771781 2.157374 3.396088 3.862492 20 H 8.471269 7.115736 3.399830 3.866084 3.391073 21 H 9.660023 8.331136 3.882783 3.394918 2.149791 22 H 9.115460 7.735826 3.399368 2.144925 1.083081 23 H 7.175909 5.631963 2.147450 1.081361 2.150056 24 C 5.205247 2.911988 2.927861 4.180683 5.288985 25 C 6.247950 3.823058 3.769357 4.827939 5.904786 26 C 6.935852 4.607533 4.951070 6.068822 7.031513 27 C 6.724817 4.658170 5.413099 6.684669 7.571428 28 C 5.764216 3.939715 4.872134 6.241978 7.111519 29 C 4.917553 2.987781 3.662692 5.041870 5.997083 30 H 4.358592 2.881103 3.662788 5.034682 5.927042 31 H 5.918757 4.470330 5.625333 7.018317 7.804765 32 H 7.509756 5.566521 6.446474 7.710652 8.540868 33 H 7.843925 5.490739 5.746249 6.741981 7.674010 34 H 6.726719 4.277628 3.838885 4.633774 5.750479 35 C 5.760585 3.764325 2.852167 3.122719 4.490073 36 C 5.462726 3.575065 4.205076 4.500195 5.870119 37 O 6.700793 4.896578 5.145887 5.167155 6.446762 38 C 6.947774 5.398798 6.486711 6.552626 7.843472 39 C 8.445666 6.893528 7.477629 7.340081 8.520023 40 H 8.850787 7.465226 8.476097 8.379475 9.577920 41 H 8.786892 7.330794 7.448710 7.114613 8.209987 42 H 9.017138 7.240524 7.511565 7.390233 8.519946 43 H 6.768186 5.139783 6.788858 7.056136 8.385466 44 H 6.458773 5.261761 6.710181 6.758633 8.062019 45 O 4.506562 2.774465 4.814090 5.322331 6.713872 46 H 6.823093 4.809843 2.920532 2.831503 4.069714 16 17 18 19 20 16 C 0.000000 17 C 1.392476 0.000000 18 C 2.412207 1.390746 0.000000 19 H 3.385821 2.137573 1.081062 0.000000 20 H 2.151172 1.082955 2.144348 2.454082 0.000000 21 H 1.083159 2.150767 3.393864 4.278305 2.480228 22 H 2.150241 3.391424 3.864647 4.945562 4.289216 23 H 3.393675 3.864468 3.390270 4.290560 4.947409 24 C 5.448522 4.563499 3.211871 2.772858 5.125037 25 C 6.121844 5.333063 4.105530 3.750706 5.879368 26 C 7.065655 6.139165 5.003362 4.442153 6.491392 27 C 7.401070 6.282800 5.175585 4.370203 6.446425 28 C 6.864498 5.653073 4.507232 3.572013 5.775083 29 C 5.884877 4.761219 3.479859 2.658736 5.072711 30 H 5.751890 4.602090 3.375416 2.533221 4.868066 31 H 7.424499 6.129391 5.087290 4.057834 6.094148 32 H 8.292076 7.138373 6.116123 5.268327 7.193724 33 H 7.752565 6.911345 5.854509 5.373711 7.264551 34 H 6.170979 5.604818 4.448615 4.341248 6.278050 35 C 5.389284 5.240494 4.130576 4.488350 6.205686 36 C 6.798796 6.611846 5.433732 5.651806 7.549334 37 O 7.505927 7.496098 6.429929 6.752616 8.474231 38 C 8.911532 8.868718 7.751934 7.995183 9.833000 39 C 9.670460 9.780640 8.773002 9.113079 10.772981 40 H 10.727899 10.809326 9.764470 10.058078 11.794678 41 H 9.444401 9.702963 8.797012 9.254834 10.734786 42 H 9.620604 9.719780 8.746639 9.075697 10.682554 43 H 9.346016 9.152352 7.953161 8.055518 10.055310 44 H 9.155467 9.124862 7.998917 8.247000 10.100857 45 O 7.538217 7.193694 5.917996 5.956855 8.062261 46 H 5.069108 5.121957 4.205981 4.731484 6.122460 21 22 23 24 25 21 H 0.000000 22 H 2.479349 0.000000 23 H 4.288876 2.471393 0.000000 24 C 6.484961 6.245112 4.511784 0.000000 25 C 7.118248 6.784014 5.051661 1.396370 0.000000 26 C 7.996193 7.942887 6.380644 2.419903 1.391577 27 C 8.295801 8.565660 7.135169 2.797709 2.411937 28 C 7.769589 8.155834 6.771948 2.422231 2.783385 29 C 6.858854 7.029644 5.536560 1.400309 2.411244 30 H 6.701101 6.967179 5.577780 2.159593 3.396991 31 H 8.270941 8.872703 7.613243 3.401304 3.866507 32 H 9.136033 9.536090 8.183251 3.880866 3.393543 33 H 8.646246 8.521191 6.985095 3.398166 2.145573 34 H 7.162357 6.509519 4.671670 2.144544 1.083225 35 C 6.429254 5.050135 2.655303 3.010721 3.285062 36 C 7.840123 6.363908 3.912828 3.668749 3.765175 37 O 8.490415 6.764152 4.408337 4.807779 4.609867 38 C 9.902403 8.134371 5.766049 5.831246 5.575094 39 C 10.595100 8.658442 6.469191 7.053510 6.638750 40 H 11.662271 9.715969 7.503672 7.884728 7.456752 41 H 10.316627 8.222024 6.157132 7.449513 7.146561 42 H 10.522266 8.668745 6.584719 6.999510 6.390707 43 H 10.368458 8.783764 6.385793 5.641758 5.261499 44 H 10.150678 8.335613 5.936577 6.180986 6.145792 45 O 8.605198 7.287451 4.835807 3.756580 3.993970 46 H 6.044306 4.501263 2.266667 3.590996 3.625805 26 27 28 29 30 26 C 0.000000 27 C 1.391806 0.000000 28 C 2.409776 1.392883 0.000000 29 C 2.783313 2.412517 1.391578 0.000000 30 H 3.865863 3.388697 2.141009 1.082668 0.000000 31 H 3.392919 2.151761 1.083169 2.145892 2.458850 32 H 2.149731 1.083174 2.150691 3.394136 4.281436 33 H 1.083119 2.150700 3.393014 3.866401 4.948928 34 H 2.152388 3.395319 3.866399 3.390569 4.290354 35 C 4.661744 5.569984 5.416597 4.290427 4.626086 36 C 5.006417 5.940216 5.881074 4.870482 5.239627 37 O 5.767358 6.870069 7.006477 6.091526 6.548191 38 C 6.579779 7.646001 7.835196 7.015684 7.468180 39 C 7.592757 8.772434 9.091706 8.314289 8.824500 40 H 8.327881 9.471032 9.811970 9.087357 9.590851 41 H 8.210117 9.394071 9.629372 8.742616 9.179363 42 H 7.247292 8.508780 8.976355 8.302688 8.922215 43 H 6.095126 7.124588 7.408313 6.742500 7.273677 44 H 7.201427 8.150215 8.177276 7.267929 7.578778 45 O 5.088518 5.832262 5.671397 4.717277 5.004846 46 H 4.964582 5.999847 5.984207 4.930896 5.338975 31 32 33 34 35 31 H 0.000000 32 H 2.480118 0.000000 33 H 4.290450 2.478952 0.000000 34 H 4.949439 4.290700 2.475562 0.000000 35 C 6.380605 6.612184 5.211979 2.776659 0.000000 36 C 6.830545 6.921712 5.449873 3.210248 1.423520 37 O 8.003144 7.790431 5.989033 3.805977 2.319603 38 C 8.791041 8.489932 6.712944 4.826131 3.636317 39 C 10.088393 9.572572 7.566336 5.750446 4.691165 40 H 10.778767 10.222060 8.261529 6.613497 5.653137 41 H 10.631875 10.250958 8.243661 6.235993 4.790444 42 H 10.007937 9.252832 7.086268 5.424787 4.817582 43 H 8.340417 7.888650 6.163902 4.592383 3.982250 44 H 9.070163 9.027378 7.453193 5.514803 3.940385 45 O 6.525259 6.773617 5.604800 3.696765 2.379426 46 H 6.985960 7.010457 5.378081 2.915963 1.079881 36 37 38 39 40 36 C 0.000000 37 O 1.378040 0.000000 38 C 2.381537 1.434197 0.000000 39 C 3.664865 2.383259 1.515941 0.000000 40 H 4.504642 3.336484 2.149135 1.092513 0.000000 41 H 3.950074 2.651202 2.162322 1.091546 1.770775 42 H 3.958977 2.645801 2.161890 1.091570 1.770431 43 H 2.657321 2.071977 1.092427 2.169518 2.503439 44 H 2.636252 2.070783 1.092153 2.169966 2.508744 45 O 1.228595 2.267587 2.641301 4.131829 4.747719 46 H 2.167524 2.489984 3.921982 4.668955 5.717440 41 42 43 44 45 41 H 0.000000 42 H 1.768853 0.000000 43 H 3.077177 2.523234 0.000000 44 H 2.520199 3.077113 1.758102 0.000000 45 O 4.570009 4.562327 2.587475 2.596476 0.000000 46 H 4.642621 4.633433 4.385520 4.385341 3.308034 46 46 H 0.000000 Stoichiometry C22H21O2P Framework group C1[X(C22H21O2P)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.223532 -0.056866 -0.194727 2 6 0 -0.400796 -0.954692 1.388832 3 6 0 0.137849 -0.451725 2.575481 4 6 0 0.046743 -1.188591 3.751276 5 6 0 -0.578421 -2.432452 3.753683 6 6 0 -1.107163 -2.943674 2.572034 7 6 0 -1.017959 -2.209111 1.394149 8 1 0 -1.430792 -2.617927 0.481063 9 1 0 -1.588826 -3.913717 2.564064 10 1 0 -0.646957 -3.004322 4.671096 11 1 0 0.478257 -0.794448 4.662950 12 1 0 0.658592 0.495270 2.578370 13 6 0 -1.617117 -0.559900 -1.272692 14 6 0 -1.418934 -1.549779 -2.240870 15 6 0 -2.473097 -1.963204 -3.050753 16 6 0 -3.735955 -1.399629 -2.898514 17 6 0 -3.942512 -0.417047 -1.933705 18 6 0 -2.889940 0.002427 -1.127289 19 1 0 -3.064309 0.776711 -0.393276 20 1 0 -4.921916 0.028721 -1.811842 21 1 0 -4.554877 -1.721991 -3.529929 22 1 0 -2.304719 -2.727683 -3.799276 23 1 0 -0.440067 -1.995700 -2.351845 24 6 0 -0.526469 1.714300 0.214207 25 6 0 0.168264 2.674363 -0.524355 26 6 0 -0.041655 4.030346 -0.292562 27 6 0 -0.940988 4.440378 0.687335 28 6 0 -1.631856 3.490134 1.435573 29 6 0 -1.426294 2.133837 1.201713 30 1 0 -1.961200 1.405991 1.798610 31 1 0 -2.325151 3.803281 2.206635 32 1 0 -1.095542 5.495959 0.874762 33 1 0 0.505620 4.764742 -0.870749 34 1 0 0.885464 2.351133 -1.269019 35 6 0 1.220417 -0.395354 -1.035670 36 6 0 2.485914 -0.290029 -0.392369 37 8 0 3.525927 -0.389840 -1.290926 38 6 0 4.843207 -0.356550 -0.724723 39 6 0 5.837376 -0.512202 -1.858512 40 1 0 6.856457 -0.485575 -1.465639 41 1 0 5.693833 -1.461928 -2.377058 42 1 0 5.729224 0.294153 -2.586262 43 1 0 4.986468 0.586722 -0.192640 44 1 0 4.942142 -1.159182 0.009301 45 8 0 2.702991 -0.111892 0.803703 46 1 0 1.176256 -0.424449 -2.114255 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2078217 0.1578754 0.1536719 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 859 symmetry adapted cartesian basis functions of A symmetry. There are 809 symmetry adapted basis functions of A symmetry. 809 basis functions, 1232 primitive gaussians, 859 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2267.2793921618 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.59D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 9.84D-07 NBFU= 803 Initial guess from the checkpoint file: "/scratch/webmo-13362/124567/Gau-8359.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997365 0.071997 -0.006488 0.006062 Ang= 8.32 deg. ExpMin= 3.48D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1343.09346558 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000361100 -0.000150083 0.000946905 2 6 -0.001887411 0.000694676 0.001254268 3 6 -0.000243271 -0.001059652 0.000412201 4 6 -0.001327943 0.000116475 -0.000468345 5 6 -0.000001331 -0.000106323 -0.001305519 6 6 0.001009358 0.000053664 -0.000610363 7 6 0.001127333 0.000536531 0.001177755 8 1 -0.000186724 0.000121260 -0.000117529 9 1 -0.000181168 0.000075489 0.000177791 10 1 0.000009193 -0.000019622 0.000287362 11 1 0.000227462 0.000080629 0.000149556 12 1 0.000054249 -0.000054818 -0.000356175 13 6 -0.000553740 0.000331349 -0.000252437 14 6 -0.000229709 0.001364332 0.000238334 15 6 0.001139959 0.000330348 0.000370028 16 6 0.001184599 -0.000360618 0.000366706 17 6 -0.000075505 -0.001624487 0.000025260 18 6 -0.000906076 -0.001147706 -0.000433983 19 1 0.000454073 0.000308353 -0.000146909 20 1 0.000023211 0.000269579 0.000006762 21 1 -0.000212112 0.000144670 -0.000022809 22 1 -0.000148314 -0.000157138 -0.000085054 23 1 -0.000506067 -0.000354821 -0.000064086 24 6 0.001613681 0.000804295 0.000425719 25 6 0.000320665 0.001089767 0.000784857 26 6 -0.000468615 0.000335834 0.001107369 27 6 -0.001007621 -0.000858584 0.000431239 28 6 -0.000573491 -0.001279025 -0.000605898 29 6 0.000086069 -0.000703369 -0.001394016 30 1 0.000046726 -0.000120513 0.000452594 31 1 0.000084395 0.000254547 0.000077378 32 1 0.000118941 0.000273018 -0.000106962 33 1 0.000198188 -0.000053989 -0.000126460 34 1 -0.000176058 -0.000244007 -0.000237973 35 6 0.001534224 0.000275590 -0.002651502 36 6 0.003319640 -0.000514994 -0.001339556 37 8 -0.002272562 0.000386600 0.001293281 38 6 0.000917925 -0.000755602 0.000035463 39 6 -0.000108683 0.000521679 0.000271355 40 1 0.000121305 -0.000187757 0.000063629 41 1 -0.000238880 -0.000083417 0.000012577 42 1 0.000094809 0.000015453 -0.000331342 43 1 0.000081463 0.000223720 -0.000152064 44 1 -0.000224453 -0.000079459 0.000190976 45 8 -0.001673811 0.001733034 -0.000592571 46 1 -0.000925020 -0.000424905 0.000842188 ------------------------------------------------------------------- Cartesian Forces: Max 0.003319640 RMS 0.000770230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003170010 RMS 0.000585571 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -1.68D-03 DEPred=-1.14D-03 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 2.87D-01 DXNew= 1.4270D+00 8.5972D-01 Trust test= 1.48D+00 RLast= 2.87D-01 DXMaxT set to 8.60D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00321 0.00519 0.01198 0.01231 0.01271 Eigenvalues --- 0.01499 0.01881 0.02067 0.02155 0.02167 Eigenvalues --- 0.02187 0.02306 0.02786 0.02813 0.02815 Eigenvalues --- 0.02825 0.02827 0.02828 0.02830 0.02833 Eigenvalues --- 0.02835 0.02845 0.02846 0.02847 0.02857 Eigenvalues --- 0.02859 0.02859 0.02860 0.02860 0.02861 Eigenvalues --- 0.02863 0.02864 0.02865 0.02868 0.02868 Eigenvalues --- 0.02870 0.03040 0.05251 0.05503 0.05617 Eigenvalues --- 0.05623 0.06018 0.07079 0.08377 0.11324 Eigenvalues --- 0.13663 0.15561 0.15916 0.15962 0.15994 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16028 Eigenvalues --- 0.16492 0.17119 0.21082 0.21943 0.22000 Eigenvalues --- 0.22000 0.22000 0.22001 0.22001 0.22084 Eigenvalues --- 0.23447 0.23470 0.23534 0.24611 0.24700 Eigenvalues --- 0.24991 0.24995 0.25234 0.25666 0.26292 Eigenvalues --- 0.26387 0.26562 0.29040 0.29150 0.31747 Eigenvalues --- 0.31933 0.32114 0.32133 0.32368 0.33210 Eigenvalues --- 0.33220 0.33231 0.33248 0.33257 0.33263 Eigenvalues --- 0.33273 0.33280 0.33292 0.33301 0.33307 Eigenvalues --- 0.33321 0.33344 0.33353 0.33435 0.35429 Eigenvalues --- 0.43291 0.50367 0.50384 0.50403 0.50504 Eigenvalues --- 0.50539 0.50586 0.50820 0.55212 0.56052 Eigenvalues --- 0.56095 0.56132 0.56499 0.56523 0.56629 Eigenvalues --- 0.56659 0.56684 0.56904 0.56918 0.57052 Eigenvalues --- 0.60538 1.01943 RFO step: Lambda=-9.93919707D-04 EMin= 3.21493679D-03 Quartic linear search produced a step of 0.46786. Iteration 1 RMS(Cart)= 0.09505172 RMS(Int)= 0.00441038 Iteration 2 RMS(Cart)= 0.01082650 RMS(Int)= 0.00010675 Iteration 3 RMS(Cart)= 0.00007701 RMS(Int)= 0.00010465 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010465 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.45627 0.00063 0.00384 0.00528 0.00912 3.46540 R2 3.46245 -0.00055 0.00597 -0.00041 0.00556 3.46800 R3 3.48245 -0.00035 0.00516 0.00067 0.00583 3.48828 R4 3.22183 -0.00025 0.00304 -0.00147 0.00157 3.22340 R5 2.63970 -0.00070 0.00079 -0.00022 0.00057 2.64027 R6 2.64189 -0.00071 0.00144 -0.00005 0.00139 2.64328 R7 2.62785 -0.00080 0.00079 -0.00058 0.00021 2.62806 R8 2.04229 0.00022 0.00199 0.00122 0.00320 2.04549 R9 2.63075 -0.00100 0.00067 -0.00108 -0.00041 2.63033 R10 2.04641 0.00027 0.00185 0.00140 0.00324 2.04966 R11 2.63019 -0.00101 0.00052 -0.00118 -0.00066 2.62953 R12 2.04700 0.00029 0.00167 0.00142 0.00309 2.05009 R13 2.62866 -0.00096 0.00090 -0.00096 -0.00006 2.62860 R14 2.04671 0.00025 0.00184 0.00130 0.00314 2.04985 R15 2.04518 0.00022 0.00158 0.00112 0.00269 2.04787 R16 2.64326 -0.00049 0.00186 0.00066 0.00252 2.64578 R17 2.64388 -0.00144 0.00076 -0.00210 -0.00133 2.64255 R18 2.63079 -0.00133 0.00055 -0.00193 -0.00139 2.62940 R19 2.04348 0.00033 0.00132 0.00149 0.00281 2.04629 R20 2.62910 -0.00095 0.00005 -0.00114 -0.00108 2.62802 R21 2.04673 0.00022 0.00186 0.00121 0.00307 2.04980 R22 2.63140 -0.00121 0.00042 -0.00169 -0.00127 2.63013 R23 2.04687 0.00025 0.00173 0.00127 0.00300 2.04987 R24 2.62813 -0.00111 0.00072 -0.00140 -0.00067 2.62745 R25 2.04649 0.00027 0.00182 0.00138 0.00319 2.04968 R26 2.04291 0.00051 0.00053 0.00197 0.00250 2.04541 R27 2.63876 -0.00112 0.00115 -0.00127 -0.00011 2.63864 R28 2.64620 -0.00179 0.00022 -0.00318 -0.00297 2.64324 R29 2.62970 -0.00099 0.00087 -0.00098 -0.00011 2.62959 R30 2.04700 0.00036 0.00201 0.00185 0.00386 2.05086 R31 2.63013 -0.00113 0.00017 -0.00144 -0.00126 2.62887 R32 2.04680 0.00021 0.00193 0.00118 0.00311 2.04991 R33 2.63217 -0.00107 0.00103 -0.00109 -0.00006 2.63211 R34 2.04690 0.00028 0.00171 0.00138 0.00309 2.05000 R35 2.62970 -0.00126 0.00052 -0.00186 -0.00135 2.62836 R36 2.04689 0.00027 0.00173 0.00140 0.00313 2.05002 R37 2.04595 0.00032 0.00154 0.00155 0.00309 2.04904 R38 2.69006 -0.00104 0.00584 0.00063 0.00647 2.69653 R39 2.04068 -0.00014 -0.00019 -0.00082 -0.00101 2.03967 R40 2.60412 -0.00069 0.00079 -0.00162 -0.00083 2.60329 R41 2.32171 -0.00138 -0.00341 -0.00257 -0.00599 2.31572 R42 2.71024 0.00065 0.00304 0.00325 0.00630 2.71654 R43 2.86471 -0.00019 -0.00048 -0.00147 -0.00195 2.86277 R44 2.06439 0.00016 0.00257 0.00104 0.00361 2.06799 R45 2.06387 0.00024 0.00264 0.00143 0.00406 2.06793 R46 2.06455 0.00023 0.00177 0.00112 0.00289 2.06744 R47 2.06272 0.00025 0.00159 0.00117 0.00276 2.06548 R48 2.06277 0.00034 0.00151 0.00155 0.00306 2.06583 A1 1.87643 -0.00040 -0.00164 -0.00357 -0.00519 1.87124 A2 1.83769 -0.00040 -0.00604 -0.00645 -0.01247 1.82522 A3 1.99510 0.00075 0.00210 0.00746 0.00955 2.00465 A4 1.84356 0.00072 0.00234 0.00657 0.00887 1.85242 A5 1.87493 -0.00019 0.00186 -0.00070 0.00115 1.87608 A6 2.02583 -0.00048 0.00127 -0.00335 -0.00209 2.02374 A7 2.11927 -0.00150 -0.00220 -0.00914 -0.01134 2.10793 A8 2.07892 0.00152 0.00228 0.00902 0.01128 2.09020 A9 2.08297 -0.00002 -0.00032 0.00018 -0.00014 2.08283 A10 2.09696 -0.00015 -0.00019 -0.00096 -0.00115 2.09581 A11 2.09854 -0.00022 -0.00109 -0.00254 -0.00363 2.09490 A12 2.08705 0.00037 0.00134 0.00353 0.00486 2.09192 A13 2.09941 0.00009 0.00031 0.00059 0.00090 2.10031 A14 2.08617 -0.00003 0.00000 -0.00020 -0.00020 2.08597 A15 2.09750 -0.00006 -0.00031 -0.00038 -0.00069 2.09682 A16 2.09129 0.00008 0.00022 0.00041 0.00062 2.09191 A17 2.09622 -0.00006 -0.00016 -0.00037 -0.00054 2.09569 A18 2.09565 -0.00002 -0.00005 -0.00002 -0.00008 2.09557 A19 2.09506 -0.00001 -0.00046 -0.00044 -0.00090 2.09416 A20 2.09920 -0.00007 -0.00012 -0.00042 -0.00054 2.09866 A21 2.08892 0.00008 0.00058 0.00087 0.00144 2.09036 A22 2.10059 0.00002 0.00042 0.00022 0.00063 2.10122 A23 2.09917 -0.00001 -0.00076 -0.00040 -0.00118 2.09798 A24 2.08343 -0.00001 0.00036 0.00019 0.00052 2.08395 A25 2.08720 0.00035 -0.00100 0.00135 0.00035 2.08754 A26 2.11818 -0.00036 0.00294 -0.00101 0.00193 2.12011 A27 2.07747 0.00001 -0.00198 -0.00031 -0.00229 2.07518 A28 2.10081 -0.00003 0.00154 0.00037 0.00191 2.10272 A29 2.08417 0.00055 0.00028 0.00442 0.00470 2.08887 A30 2.09819 -0.00052 -0.00183 -0.00480 -0.00663 2.09156 A31 2.09830 -0.00004 -0.00039 -0.00029 -0.00069 2.09761 A32 2.08741 -0.00001 0.00056 -0.00017 0.00039 2.08780 A33 2.09747 0.00006 -0.00017 0.00046 0.00030 2.09777 A34 2.09013 -0.00003 -0.00042 -0.00034 -0.00075 2.08938 A35 2.09662 0.00005 0.00002 0.00041 0.00043 2.09705 A36 2.09643 -0.00002 0.00040 -0.00007 0.00032 2.09675 A37 2.09708 0.00017 0.00071 0.00110 0.00182 2.09890 A38 2.09737 -0.00005 -0.00050 -0.00017 -0.00067 2.09671 A39 2.08871 -0.00013 -0.00022 -0.00093 -0.00116 2.08756 A40 2.10255 -0.00008 0.00053 -0.00052 0.00000 2.10256 A41 2.10038 0.00010 -0.00055 0.00058 0.00002 2.10039 A42 2.08019 -0.00002 0.00000 -0.00010 -0.00012 2.08008 A43 2.05065 0.00037 -0.00299 0.00087 -0.00211 2.04854 A44 2.15325 -0.00069 0.00286 -0.00270 0.00016 2.15341 A45 2.07912 0.00031 0.00019 0.00180 0.00197 2.08109 A46 2.10227 -0.00015 0.00092 -0.00066 0.00025 2.10252 A47 2.08043 0.00008 -0.00157 -0.00030 -0.00186 2.07856 A48 2.10035 0.00007 0.00066 0.00098 0.00164 2.10199 A49 2.09649 -0.00013 -0.00128 -0.00082 -0.00211 2.09438 A50 2.08927 0.00014 0.00130 0.00113 0.00244 2.09171 A51 2.09737 -0.00001 -0.00002 -0.00029 -0.00031 2.09706 A52 2.09176 0.00001 0.00033 0.00044 0.00076 2.09252 A53 2.09569 0.00009 -0.00017 0.00062 0.00045 2.09614 A54 2.09568 -0.00009 -0.00018 -0.00105 -0.00123 2.09445 A55 2.09598 0.00005 0.00094 0.00046 0.00139 2.09737 A56 2.09745 -0.00007 -0.00053 -0.00054 -0.00107 2.09637 A57 2.08973 0.00002 -0.00042 0.00008 -0.00034 2.08939 A58 2.10069 -0.00009 -0.00112 -0.00121 -0.00234 2.09835 A59 2.10002 0.00000 -0.00022 -0.00012 -0.00034 2.09968 A60 2.08242 0.00009 0.00131 0.00129 0.00260 2.08502 A61 2.11218 -0.00317 -0.00427 -0.02022 -0.02506 2.08712 A62 2.05259 0.00206 0.00797 0.01860 0.02602 2.07861 A63 2.08256 0.00121 0.00161 0.01122 0.01221 2.09477 A64 1.95077 0.00065 0.00667 0.00436 0.01041 1.96118 A65 2.22402 -0.00271 -0.00290 -0.01344 -0.01694 2.20707 A66 2.10825 0.00208 -0.00376 0.01032 0.00593 2.11418 A67 2.01981 0.00023 -0.00201 0.00019 -0.00182 2.01799 A68 1.88042 -0.00032 0.00097 -0.00272 -0.00175 1.87867 A69 1.91005 0.00000 -0.00109 -0.00158 -0.00266 1.90738 A70 1.90866 0.00008 -0.00316 -0.00078 -0.00394 1.90473 A71 1.94651 0.00014 0.00134 0.00168 0.00301 1.94952 A72 1.94743 0.00003 0.00115 0.00093 0.00207 1.94951 A73 1.87060 0.00008 0.00063 0.00239 0.00300 1.87361 A74 1.91801 0.00000 0.00063 -0.00020 0.00043 1.91844 A75 1.93734 0.00000 -0.00034 -0.00004 -0.00038 1.93697 A76 1.93671 0.00008 -0.00112 0.00052 -0.00061 1.93611 A77 1.89094 -0.00001 0.00011 -0.00019 -0.00008 1.89086 A78 1.89037 -0.00005 0.00010 -0.00035 -0.00025 1.89013 A79 1.88913 -0.00002 0.00065 0.00025 0.00090 1.89003 D1 -2.69810 -0.00088 -0.02862 -0.05250 -0.08115 -2.77925 D2 0.51215 -0.00088 -0.02426 -0.05351 -0.07781 0.43434 D3 -0.73846 -0.00042 -0.02944 -0.04950 -0.07890 -0.81736 D4 2.47179 -0.00042 -0.02509 -0.05052 -0.07556 2.39623 D5 1.50551 -0.00083 -0.03111 -0.05372 -0.08483 1.42068 D6 -1.56742 -0.00083 -0.02675 -0.05473 -0.08149 -1.64891 D7 -1.71242 0.00016 0.01032 0.03268 0.04300 -1.66942 D8 1.40118 0.00016 0.00852 0.03387 0.04238 1.44356 D9 2.61510 0.00045 0.01681 0.03855 0.05538 2.67048 D10 -0.55448 0.00046 0.01501 0.03974 0.05476 -0.49971 D11 0.44252 0.00072 0.01297 0.03914 0.05209 0.49461 D12 -2.72706 0.00072 0.01117 0.04033 0.05148 -2.67558 D13 2.57493 0.00025 -0.00759 0.01084 0.00329 2.57823 D14 -0.58665 0.00023 -0.00457 0.00896 0.00443 -0.58222 D15 -1.72550 -0.00007 -0.01100 0.00686 -0.00416 -1.72966 D16 1.39610 -0.00009 -0.00799 0.00499 -0.00302 1.39308 D17 0.34944 -0.00007 -0.00628 0.00869 0.00240 0.35184 D18 -2.81214 -0.00009 -0.00327 0.00682 0.00354 -2.80861 D19 -0.90740 -0.00047 -0.01788 -0.04036 -0.05810 -0.96551 D20 2.52063 -0.00108 -0.03745 -0.07986 -0.11742 2.40321 D21 -2.98782 -0.00030 -0.01838 -0.03996 -0.05824 -3.04606 D22 0.44021 -0.00091 -0.03795 -0.07946 -0.11756 0.32266 D23 1.23765 -0.00079 -0.02344 -0.04575 -0.06907 1.16858 D24 -1.61750 -0.00140 -0.04301 -0.08525 -0.12838 -1.74588 D25 -3.08430 -0.00011 0.00171 -0.00299 -0.00131 -3.08562 D26 0.01894 -0.00006 0.00322 -0.00197 0.00122 0.02016 D27 -0.01152 -0.00006 -0.00257 -0.00164 -0.00420 -0.01572 D28 3.09172 0.00000 -0.00106 -0.00061 -0.00166 3.09005 D29 3.08574 0.00001 -0.00119 0.00270 0.00148 3.08722 D30 -0.05560 -0.00010 -0.00604 -0.00179 -0.00784 -0.06345 D31 0.01136 0.00008 0.00314 0.00209 0.00523 0.01659 D32 -3.12998 -0.00003 -0.00171 -0.00240 -0.00409 -3.13408 D33 0.00250 0.00003 0.00109 0.00129 0.00237 0.00488 D34 3.12883 0.00006 0.00116 0.00227 0.00343 3.13227 D35 -3.10099 -0.00001 -0.00036 0.00041 0.00003 -3.10096 D36 0.02534 0.00002 -0.00029 0.00139 0.00109 0.02643 D37 0.00681 -0.00002 -0.00013 -0.00136 -0.00149 0.00531 D38 3.14065 0.00000 -0.00003 0.00003 0.00001 3.14066 D39 -3.11942 -0.00005 -0.00021 -0.00235 -0.00257 -3.12199 D40 0.01443 -0.00003 -0.00011 -0.00096 -0.00107 0.01336 D41 -0.00698 0.00004 0.00069 0.00180 0.00250 -0.00448 D42 3.13397 0.00004 0.00112 0.00232 0.00343 3.13741 D43 -3.14083 0.00002 0.00060 0.00041 0.00100 -3.13983 D44 0.00012 0.00002 0.00102 0.00092 0.00194 0.00206 D45 -0.00214 -0.00007 -0.00222 -0.00217 -0.00439 -0.00653 D46 3.13921 0.00004 0.00258 0.00227 0.00486 -3.13912 D47 3.14009 -0.00007 -0.00264 -0.00269 -0.00533 3.13476 D48 -0.00175 0.00004 0.00216 0.00176 0.00392 0.00217 D49 3.11932 -0.00002 -0.00136 -0.00062 -0.00198 3.11734 D50 -0.01668 0.00002 0.00042 0.00101 0.00144 -0.01523 D51 0.00506 -0.00002 0.00033 -0.00177 -0.00145 0.00361 D52 -3.13094 0.00002 0.00211 -0.00015 0.00198 -3.12896 D53 -3.11365 0.00001 0.00169 0.00027 0.00196 -3.11169 D54 0.03974 0.00011 0.00441 0.00491 0.00933 0.04907 D55 0.00011 0.00001 -0.00009 0.00148 0.00139 0.00150 D56 -3.12969 0.00012 0.00264 0.00612 0.00876 -3.12093 D57 -0.00625 0.00000 -0.00035 0.00047 0.00011 -0.00613 D58 3.13713 0.00000 0.00015 0.00027 0.00041 3.13755 D59 3.12970 -0.00004 -0.00215 -0.00114 -0.00328 3.12643 D60 -0.01010 -0.00004 -0.00164 -0.00134 -0.00298 -0.01308 D61 0.00220 0.00002 0.00013 0.00116 0.00129 0.00348 D62 3.14088 0.00003 0.00041 0.00100 0.00141 -3.14089 D63 -3.14119 0.00002 -0.00038 0.00136 0.00099 -3.14021 D64 -0.00251 0.00002 -0.00009 0.00120 0.00111 -0.00140 D65 0.00297 -0.00003 0.00011 -0.00145 -0.00135 0.00162 D66 3.13775 -0.00002 -0.00082 -0.00125 -0.00207 3.13568 D67 -3.13572 -0.00003 -0.00017 -0.00129 -0.00147 -3.13719 D68 -0.00094 -0.00003 -0.00111 -0.00109 -0.00220 -0.00313 D69 -0.00412 0.00001 -0.00013 0.00013 0.00000 -0.00413 D70 3.12581 -0.00010 -0.00283 -0.00446 -0.00728 3.11853 D71 -3.13894 0.00000 0.00080 -0.00008 0.00072 -3.13822 D72 -0.00901 -0.00010 -0.00189 -0.00467 -0.00656 -0.01557 D73 3.11010 -0.00004 -0.00214 -0.00150 -0.00366 3.10643 D74 -0.04931 0.00001 -0.00175 0.00012 -0.00164 -0.05095 D75 -0.01239 -0.00001 -0.00507 0.00034 -0.00473 -0.01712 D76 3.11139 0.00004 -0.00467 0.00197 -0.00271 3.10868 D77 -3.11275 0.00009 0.00309 0.00446 0.00754 -3.10521 D78 0.04059 0.00018 0.00547 0.00841 0.01386 0.05445 D79 0.00854 0.00007 0.00611 0.00255 0.00865 0.01719 D80 -3.12130 0.00016 0.00849 0.00649 0.01497 -3.10633 D81 0.00860 -0.00008 0.00104 -0.00360 -0.00257 0.00603 D82 3.13889 -0.00002 0.00096 -0.00100 -0.00004 3.13885 D83 -3.11498 -0.00012 0.00066 -0.00523 -0.00458 -3.11956 D84 0.01531 -0.00006 0.00059 -0.00263 -0.00205 0.01326 D85 -0.00081 0.00009 0.00202 0.00394 0.00595 0.00515 D86 3.12959 0.00010 0.00011 0.00455 0.00466 3.13425 D87 -3.13104 0.00003 0.00208 0.00131 0.00339 -3.12765 D88 -0.00065 0.00004 0.00018 0.00193 0.00210 0.00145 D89 -0.00302 -0.00003 -0.00097 -0.00105 -0.00202 -0.00504 D90 3.13027 -0.00004 -0.00324 -0.00163 -0.00488 3.12539 D91 -3.13342 -0.00004 0.00094 -0.00168 -0.00074 -3.13415 D92 -0.00013 -0.00005 -0.00133 -0.00226 -0.00360 -0.00373 D93 -0.00090 -0.00006 -0.00313 -0.00220 -0.00533 -0.00622 D94 3.12906 -0.00014 -0.00549 -0.00611 -0.01161 3.11745 D95 -3.13422 -0.00004 -0.00086 -0.00162 -0.00247 -3.13670 D96 -0.00426 -0.00013 -0.00322 -0.00553 -0.00876 -0.01302 D97 -2.96906 -0.00213 -0.03417 -0.10984 -0.14373 -3.11279 D98 0.15394 -0.00073 -0.05215 -0.03146 -0.08365 0.07030 D99 -0.11873 -0.00139 -0.01314 -0.06862 -0.08172 -0.20046 D100 3.00427 0.00001 -0.03112 0.00977 -0.02163 2.98263 D101 -3.09335 0.00023 -0.01117 0.01244 0.00158 -3.09178 D102 0.06543 -0.00101 0.00545 -0.05974 -0.05460 0.01082 D103 3.11781 0.00001 0.00203 0.00183 0.00386 3.12168 D104 -1.04604 -0.00002 0.00361 0.00128 0.00488 -1.04116 D105 0.99818 0.00012 0.00191 0.00281 0.00472 1.00290 D106 3.13569 0.00000 0.00244 -0.00189 0.00056 3.13625 D107 -1.05608 -0.00001 0.00278 -0.00228 0.00050 -1.05559 D108 1.04540 0.00001 0.00262 -0.00165 0.00097 1.04637 D109 1.03924 0.00013 0.00236 0.00079 0.00316 1.04240 D110 3.13065 0.00012 0.00269 0.00040 0.00310 3.13374 D111 -1.05106 0.00014 0.00253 0.00103 0.00357 -1.04749 D112 -1.05218 -0.00009 -0.00013 -0.00403 -0.00417 -1.05635 D113 1.03922 -0.00010 0.00020 -0.00442 -0.00423 1.03499 D114 3.14070 -0.00008 0.00004 -0.00379 -0.00376 3.13695 Item Value Threshold Converged? Maximum Force 0.003170 0.000450 NO RMS Force 0.000586 0.000300 NO Maximum Displacement 0.580923 0.001800 NO RMS Displacement 0.099836 0.001200 NO Predicted change in Energy=-1.324045D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.067500 -0.126682 -0.052764 2 6 0 0.074950 -0.009090 1.777256 3 6 0 1.261410 -0.163599 2.498734 4 6 0 1.240144 -0.138121 3.889046 5 6 0 0.039056 0.035231 4.570774 6 6 0 -1.147655 0.177498 3.858229 7 6 0 -1.130940 0.151627 2.467577 8 1 0 -2.060394 0.265620 1.922146 9 1 0 -2.087743 0.309044 4.383190 10 1 0 0.027321 0.053569 5.655418 11 1 0 2.165330 -0.267682 4.440107 12 1 0 2.193967 -0.336552 1.977126 13 6 0 -1.447077 0.723431 -0.645453 14 6 0 -2.600314 -0.024183 -0.912581 15 6 0 -3.767176 0.605094 -1.335065 16 6 0 -3.800043 1.986840 -1.489035 17 6 0 -2.659010 2.737977 -1.222656 18 6 0 -1.489510 2.111895 -0.806156 19 1 0 -0.606258 2.710611 -0.624607 20 1 0 -2.675430 3.815487 -1.345768 21 1 0 -4.710196 2.476948 -1.817806 22 1 0 -4.651533 0.011981 -1.541746 23 1 0 -2.585089 -1.098903 -0.781017 24 6 0 1.488246 0.921508 -0.591452 25 6 0 2.168657 0.535443 -1.748031 26 6 0 3.222770 1.301940 -2.235525 27 6 0 3.610073 2.458048 -1.565694 28 6 0 2.945176 2.842943 -0.403883 29 6 0 1.891473 2.077711 0.084622 30 1 0 1.396611 2.375578 1.002283 31 1 0 3.253978 3.735615 0.129614 32 1 0 4.436034 3.053142 -1.940482 33 1 0 3.746048 0.991264 -3.133510 34 1 0 1.873841 -0.378593 -2.253427 35 6 0 0.037259 -1.716947 -0.668983 36 6 0 1.042425 -2.647036 -0.268056 37 8 0 0.897500 -3.872190 -0.881064 38 6 0 1.836567 -4.883538 -0.478800 39 6 0 1.497919 -6.151483 -1.235495 40 1 0 2.196165 -6.947507 -0.960321 41 1 0 0.484269 -6.487417 -1.002418 42 1 0 1.566947 -5.992377 -2.314839 43 1 0 2.852583 -4.540893 -0.697609 44 1 0 1.766792 -5.027555 0.603738 45 8 0 1.928968 -2.451285 0.554984 46 1 0 -0.604157 -1.942935 -1.507138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.833809 0.000000 3 C 2.817255 1.397172 0.000000 4 C 4.112553 2.415363 1.390708 0.000000 5 C 4.626459 2.794100 2.413925 1.391911 0.000000 6 C 4.106701 2.420749 2.787144 2.408765 1.391489 7 C 2.804609 1.398765 2.413230 2.779670 2.409538 8 H 2.929523 2.157813 3.398686 3.863322 3.387625 9 H 4.951021 3.401373 3.871872 3.393960 2.152541 10 H 5.711168 3.878960 3.396291 2.151222 1.084863 11 H 4.960510 3.395192 2.144023 1.084631 2.151714 12 H 2.947263 2.153465 1.082428 2.145831 3.392474 13 C 1.835188 2.953418 4.243658 5.340890 5.467288 14 C 2.804822 3.793744 5.154553 6.149612 6.085802 15 C 4.109079 4.982540 6.369897 7.274404 7.049190 16 C 4.635487 5.446831 6.793011 7.670900 7.434295 17 C 4.124170 4.901061 6.134948 7.043070 6.938893 18 C 2.828976 3.690546 4.864949 5.878648 5.963256 19 H 2.971730 3.691851 4.637297 5.647790 5.879291 20 H 4.973552 5.652014 6.790584 7.639765 7.527565 21 H 5.720196 6.480933 7.827202 8.649468 8.326544 22 H 4.950310 5.775454 7.163742 8.014230 7.704873 23 H 2.917498 3.848151 5.140731 6.112691 6.067459 24 C 1.845916 2.911047 3.283011 4.610774 5.434540 25 C 2.779784 4.136154 4.398496 5.752604 6.686756 26 C 4.094036 5.265927 5.329910 6.596586 7.620124 27 C 4.638923 5.455197 5.376692 6.489287 7.501896 28 C 4.150057 4.596701 4.505502 5.497556 6.409056 29 C 2.864454 3.243379 3.353862 4.450594 5.265808 30 H 3.023402 2.834433 2.950435 3.831000 4.478204 31 H 5.010413 5.181096 4.978647 5.761483 6.614565 32 H 5.723535 6.497530 6.335006 7.374366 8.416512 33 H 4.926714 6.212350 6.263330 7.541310 8.603010 34 H 2.858189 4.429328 4.796282 6.179755 7.078658 35 C 1.705751 2.983670 3.734416 4.971444 5.524960 36 C 2.710907 3.475352 3.724317 4.859552 5.622774 37 O 3.924769 4.760966 5.030816 6.067506 6.762204 38 C 5.093014 5.652727 5.610199 6.477097 7.274856 39 C 6.304219 6.987882 7.060818 7.904928 8.609092 40 H 7.202676 7.754710 7.672043 8.414160 9.165412 41 H 6.444726 7.061363 7.269985 8.050548 8.590903 42 H 6.463104 7.400745 7.565613 8.536236 9.277833 43 H 5.259066 5.863228 5.648817 6.559098 7.524141 44 H 5.228494 5.424433 5.244472 5.914151 6.659899 45 O 3.039441 3.300856 3.075273 4.115967 5.087348 46 H 2.421798 3.871458 4.763757 5.981438 6.424008 6 7 8 9 10 6 C 0.000000 7 C 1.390993 0.000000 8 H 2.142260 1.083686 0.000000 9 H 1.084736 2.147050 2.461579 0.000000 10 H 2.150771 3.393157 4.282621 2.481396 0.000000 11 H 3.393028 3.864207 4.947857 4.292375 2.480175 12 H 3.869010 3.396155 4.297118 4.953683 4.286768 13 C 4.546521 3.180858 2.679237 5.086199 6.505655 14 C 4.991144 3.689910 2.900203 5.330944 7.074541 15 C 5.832241 4.649243 3.692935 5.967125 7.973032 16 C 6.237156 5.113404 4.198230 6.342713 8.332435 17 C 5.886905 4.758364 4.044833 6.136088 7.856865 18 C 5.061150 3.832564 3.343392 5.526071 6.949059 19 H 5.177411 4.047875 3.818172 5.748073 6.848358 20 H 6.530746 5.509167 4.864060 6.742513 8.394849 21 H 7.084952 6.048364 5.089073 7.073148 9.174199 22 H 6.439277 5.337485 4.333229 6.462672 8.584438 23 H 5.021755 3.772497 3.073160 5.375751 7.041348 24 C 5.225054 4.100063 4.397865 6.157099 6.473871 25 C 6.523511 5.367122 5.606057 7.467266 7.721954 26 C 7.582798 6.511312 6.802353 8.543698 8.604435 27 C 7.566758 6.638076 7.008992 8.513080 8.412020 28 C 6.482397 5.665968 6.091694 7.393713 7.280770 29 C 5.204539 4.303865 4.719897 6.118826 6.213372 30 H 4.411493 3.671724 4.153186 5.276534 5.377578 31 H 6.777695 6.126871 6.595195 7.639914 7.382634 32 H 8.548215 7.670788 8.055666 9.490973 9.280727 33 H 8.572920 7.474101 7.733110 9.539356 9.589236 34 H 6.840396 5.621185 5.773095 7.759618 8.133033 35 C 5.048623 3.833310 3.878746 5.843348 6.567563 36 C 5.459000 4.476575 4.786234 6.338016 6.588722 37 O 6.560757 5.614185 5.807632 7.355729 7.674268 38 C 7.302704 6.545237 6.889461 8.124165 8.079420 39 C 8.544067 7.768709 7.988209 9.282510 9.388824 40 H 9.228503 8.556742 8.857546 9.978102 9.873549 41 H 8.408933 7.663333 7.786648 9.044992 9.344521 42 H 9.140197 8.240078 8.382850 9.895871 10.121705 43 H 7.682498 6.921459 7.355476 8.587387 8.333795 44 H 6.795461 6.220505 6.663577 7.590849 7.373131 45 O 5.223748 4.449293 5.016544 6.197463 5.992077 46 H 5.794721 4.523610 4.331088 6.478302 7.462372 11 12 13 14 15 11 H 0.000000 12 H 2.464110 0.000000 13 C 6.316226 4.610715 0.000000 14 C 7.170909 5.606524 1.400086 0.000000 15 C 8.325202 6.884224 2.423309 1.391420 0.000000 16 C 8.707656 7.303464 2.800765 2.411610 1.390686 17 C 8.023412 6.575920 2.420814 2.780130 2.406212 18 C 6.822281 5.225855 1.398376 2.409987 2.781718 19 H 6.496403 4.888300 2.157844 3.396805 3.863852 20 H 8.577971 7.210554 3.400015 3.864759 3.390965 21 H 9.693675 8.365690 3.885509 3.395098 2.150852 22 H 9.073610 7.704856 3.402652 2.145846 1.084706 23 H 7.107570 5.570270 2.152754 1.082850 2.146603 24 C 5.214327 2.945904 2.942494 4.208774 5.317193 25 C 6.240038 3.825939 3.784778 4.873832 5.950588 26 C 6.938729 4.635679 4.966938 6.116951 7.082074 27 C 6.751779 4.729346 5.424988 6.719891 7.609890 28 C 5.809336 4.042612 4.882886 6.263517 7.136577 29 C 4.954404 3.082490 3.676003 5.058510 6.017011 30 H 4.404133 2.990276 3.678476 5.039937 5.938224 31 H 5.982632 4.595593 5.636834 7.035268 7.825730 32 H 7.542936 5.644869 6.458765 7.748336 8.582082 33 H 7.838577 5.503694 5.764608 6.799998 7.735119 34 H 6.700796 4.242856 3.850783 4.684179 5.799319 35 C 5.721177 3.682224 2.856440 3.143498 4.506580 36 C 5.393426 3.421290 4.207149 4.534790 5.903145 37 O 6.550934 4.727664 5.164522 5.200274 6.481620 38 C 6.753507 5.180191 6.499861 6.594499 7.890514 39 C 8.202256 6.679733 7.502373 7.378590 8.566357 40 H 8.589857 7.234178 8.497980 8.422643 9.630351 41 H 8.433988 7.045132 7.473543 7.162130 8.275817 42 H 8.874655 7.127586 7.548064 7.412943 8.540460 43 H 6.717795 5.026377 6.797272 7.083852 8.408849 44 H 6.126414 4.906545 6.705467 6.812090 8.130837 45 O 4.462978 2.562188 4.787228 5.344059 6.734968 46 H 6.770986 4.748690 2.926179 2.831916 4.065311 16 17 18 19 20 16 C 0.000000 17 C 1.391805 0.000000 18 C 2.412576 1.390389 0.000000 19 H 3.386937 2.138271 1.082384 0.000000 20 H 2.151564 1.084644 2.144718 2.454037 0.000000 21 H 1.084747 2.151675 3.395514 4.280261 2.480882 22 H 2.151251 3.391610 3.866409 4.948535 4.290693 23 H 3.391049 3.862921 3.392660 4.295652 4.947558 24 C 5.468692 4.571402 3.214055 2.754802 5.126432 25 C 6.148090 5.332311 4.093228 3.700485 5.863931 26 C 7.095508 6.138684 4.990462 4.386442 6.472894 27 C 7.425478 6.284698 5.167443 4.327456 6.434171 28 C 6.885379 5.664654 4.512505 3.560747 5.781367 29 C 5.905761 4.780358 3.496527 2.672495 5.091413 30 H 5.776071 4.640016 3.416091 2.602019 4.916116 31 H 7.445634 6.147141 5.100276 4.064592 6.110730 32 H 8.317077 7.138225 6.106122 5.222410 7.176892 33 H 7.787102 6.908483 5.838104 5.309738 7.239312 34 H 6.194556 5.596627 4.428233 4.283354 6.253800 35 C 5.395869 5.236675 4.124302 4.474299 6.198753 36 C 6.812716 6.603806 5.417349 5.616908 7.533134 37 O 7.534240 7.513971 6.443035 6.757242 8.490121 38 C 8.943939 8.879810 7.752808 7.978706 9.837824 39 C 9.714164 9.813395 8.797299 9.128934 10.805993 40 H 10.772957 10.837442 9.781653 10.062083 11.820451 41 H 9.508162 9.748672 8.825105 9.270151 10.781995 42 H 9.651655 9.760669 8.791887 9.128072 10.729914 43 H 9.353881 9.145233 7.945133 8.034502 10.040325 44 H 9.196255 9.122880 7.972644 8.186539 10.086293 45 O 7.529710 7.151083 5.861852 5.870603 8.005359 46 H 5.065288 5.119989 4.209141 4.736491 6.121734 21 22 23 24 25 21 H 0.000000 22 H 2.481071 0.000000 23 H 4.286925 2.466367 0.000000 24 C 6.507229 6.279107 4.550830 0.000000 25 C 7.147931 6.843358 5.119013 1.396309 0.000000 26 C 8.030385 8.009368 6.450648 2.419975 1.391518 27 C 8.324109 8.616145 7.186629 2.795040 2.409842 28 C 7.793449 8.186517 6.801780 2.418624 2.781056 29 C 6.881908 7.051471 5.556961 1.398740 2.411231 30 H 6.727278 6.974147 5.577285 2.159331 3.397996 31 H 8.294864 8.896966 7.635216 3.399551 3.865822 32 H 9.165183 9.591221 8.238932 3.879846 3.393648 33 H 8.685989 8.603027 7.070100 3.400675 2.148369 34 H 7.189813 6.575678 4.750672 2.145018 1.085266 35 C 6.437925 5.073034 2.696523 3.012112 3.283361 36 C 7.858091 6.412006 3.977273 3.610796 3.686040 37 O 8.522634 6.805517 4.453039 4.838636 4.668479 38 C 9.941318 8.197037 5.828022 5.816578 5.575534 39 C 10.645637 8.711937 6.511994 7.102259 6.739997 40 H 11.715522 9.780772 7.556369 7.909400 7.524346 41 H 10.392649 8.301175 6.205325 7.487925 7.260417 42 H 10.553627 8.678680 6.598341 7.125873 6.579952 43 H 10.377888 8.817765 6.436033 5.631209 5.228798 44 H 10.204550 8.437709 6.024179 6.074325 6.053037 45 O 8.602099 7.332595 4.898014 3.589469 3.779136 46 H 6.040814 4.494903 2.272385 3.663559 3.726778 26 27 28 29 30 26 C 0.000000 27 C 1.391138 0.000000 28 C 2.409701 1.392851 0.000000 29 C 2.785185 2.412837 1.390866 0.000000 30 H 3.869233 3.391271 2.143313 1.084305 0.000000 31 H 3.393764 2.152452 1.084824 2.146414 2.461923 32 H 2.150760 1.084811 2.151274 3.395188 4.284514 33 H 1.084765 2.151277 3.394255 3.869907 4.953884 34 H 2.155022 3.396176 3.866117 3.391196 4.291020 35 C 4.659958 5.567735 5.414689 4.290158 4.624903 36 C 4.921305 5.859911 5.811951 4.813366 5.192866 37 O 5.832072 6.920887 7.036596 6.109161 6.544518 38 C 6.577824 7.630567 7.805968 6.984228 7.421720 39 C 7.715483 8.870978 9.147996 8.343693 8.816387 40 H 8.410317 9.530482 9.834813 9.090616 9.560911 41 H 8.348294 9.492590 9.667984 8.747759 9.132572 42 H 7.480314 8.726126 9.144077 8.425500 9.003055 43 H 6.053175 7.093134 7.390256 6.733612 7.269599 44 H 7.088286 8.008644 8.021760 7.125295 7.423090 45 O 4.852583 5.605795 5.475487 4.553510 4.876689 46 H 5.070022 6.093587 6.059667 4.992740 5.380504 31 32 33 34 35 31 H 0.000000 32 H 2.479582 0.000000 33 H 4.292036 2.480067 0.000000 34 H 4.950795 4.294132 2.481172 0.000000 35 C 6.380868 6.612086 5.211854 2.770322 0.000000 36 C 6.766634 6.841463 5.362614 3.127104 1.426943 37 O 8.028273 7.848810 6.069673 3.878382 2.330250 38 C 8.756085 8.478481 6.723608 4.842027 3.647051 39 C 10.134198 9.687861 7.724984 5.873990 4.703145 40 H 10.790553 10.295179 8.375499 6.702735 5.666085 41 H 10.651909 10.369121 8.432759 6.388557 4.802955 42 H 10.171296 9.497012 7.361383 5.622502 4.829917 43 H 8.327425 7.856299 6.110373 4.550083 3.987674 44 H 8.901105 8.882319 7.355995 5.457812 3.946041 45 O 6.341477 6.543046 5.362640 3.490883 2.369791 46 H 7.057627 7.110000 5.493532 3.024001 1.079346 36 37 38 39 40 36 C 0.000000 37 O 1.377601 0.000000 38 C 2.382649 1.437529 0.000000 39 C 3.663954 2.383548 1.514911 0.000000 40 H 4.506041 3.339220 2.149684 1.094040 0.000000 41 H 3.949601 2.650452 2.162248 1.093006 1.773146 42 H 3.956735 2.645575 2.161773 1.093190 1.772825 43 H 2.654784 2.074408 1.094335 2.172196 2.508325 44 H 2.636590 2.072481 1.094303 2.172161 2.513336 45 O 1.225427 2.268287 2.644447 4.133168 4.752216 46 H 2.177685 2.523681 3.957494 4.712153 5.760778 41 42 43 44 45 41 H 0.000000 42 H 1.771921 0.000000 43 H 3.080710 2.524896 0.000000 44 H 2.521071 3.080408 1.763316 0.000000 45 O 4.561032 4.572338 2.605477 2.581830 0.000000 46 H 4.700184 4.665196 4.399292 4.426295 3.305675 46 46 H 0.000000 Stoichiometry C22H21O2P Framework group C1[X(C22H21O2P)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.227274 -0.083349 -0.205645 2 6 0 -0.356946 -0.770665 1.489537 3 6 0 0.297614 -0.158265 2.561268 4 6 0 0.244341 -0.728700 3.828484 5 6 0 -0.454792 -1.914075 4.037091 6 6 0 -1.098632 -2.535339 2.971378 7 6 0 -1.047025 -1.968643 1.702105 8 1 0 -1.553782 -2.459299 0.879410 9 1 0 -1.642006 -3.461333 3.126077 10 1 0 -0.492817 -2.355765 5.027238 11 1 0 0.763064 -0.250218 4.652138 12 1 0 0.874684 0.743179 2.399907 13 6 0 -1.652650 -0.729460 -1.164164 14 6 0 -1.491202 -1.870238 -1.959651 15 6 0 -2.566865 -2.392418 -2.671218 16 6 0 -3.816893 -1.788088 -2.592325 17 6 0 -3.986907 -0.655518 -1.801439 18 6 0 -2.912844 -0.127445 -1.093831 19 1 0 -3.059551 0.766359 -0.501254 20 1 0 -4.957564 -0.175500 -1.739296 21 1 0 -4.655270 -2.195999 -3.146769 22 1 0 -2.425288 -3.274630 -3.286234 23 1 0 -0.523703 -2.353509 -2.014042 24 6 0 -0.526969 1.726142 0.002511 25 6 0 0.138588 2.591438 -0.868107 26 6 0 -0.072408 3.964965 -0.795814 27 6 0 -0.946109 4.485455 0.153397 28 6 0 -1.603805 3.630220 1.034331 29 6 0 -1.393775 2.257138 0.963326 30 1 0 -1.894291 1.603838 1.669299 31 1 0 -2.274335 4.033462 1.785748 32 1 0 -1.106617 5.556516 0.215694 33 1 0 0.451908 4.628212 -1.475455 34 1 0 0.834043 2.179427 -1.592256 35 6 0 1.193144 -0.512824 -1.046804 36 6 0 2.466768 -0.237708 -0.465116 37 8 0 3.509130 -0.611811 -1.284452 38 6 0 4.826162 -0.424639 -0.739584 39 6 0 5.822970 -0.916237 -1.768982 40 1 0 6.842060 -0.785489 -1.393103 41 1 0 5.670091 -1.976383 -1.986657 42 1 0 5.727413 -0.356890 -2.703361 43 1 0 4.973865 0.634416 -0.506869 44 1 0 4.907823 -0.979679 0.199969 45 8 0 2.672805 0.232887 0.647431 46 1 0 1.123313 -0.789653 -2.087706 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2092380 0.1581689 0.1530842 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 859 symmetry adapted cartesian basis functions of A symmetry. There are 809 symmetry adapted basis functions of A symmetry. 809 basis functions, 1232 primitive gaussians, 859 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2268.6440579198 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.50D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 9.92D-07 NBFU= 803 Initial guess from the checkpoint file: "/scratch/webmo-13362/124567/Gau-8359.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997644 0.067678 -0.011192 0.000404 Ang= 7.87 deg. ExpMin= 3.48D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1343.09465131 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000680310 0.002726694 0.000817092 2 6 -0.002534242 -0.000420548 0.000313767 3 6 0.001200120 -0.000455417 0.000023649 4 6 -0.000236809 -0.000190232 0.000024974 5 6 0.000105394 -0.000057367 0.000262652 6 6 0.000056579 -0.000112445 -0.000148745 7 6 0.000480230 0.001182034 -0.000057000 8 1 0.000521631 -0.000093988 0.000586332 9 1 0.000703111 -0.000084880 -0.000491623 10 1 0.000000017 0.000013489 -0.000773954 11 1 -0.000686477 0.000182547 -0.000427442 12 1 -0.000970778 0.000209993 0.000490276 13 6 -0.000133238 -0.001170339 -0.000180981 14 6 0.000268307 -0.000095035 0.000747731 15 6 0.000184626 -0.000445345 0.000106937 16 6 0.000124283 0.000620925 -0.000003016 17 6 -0.000465413 0.000211949 -0.000290692 18 6 0.000693496 -0.000729029 -0.000472795 19 1 -0.000300689 -0.000243295 0.000149405 20 1 0.000047610 -0.000840185 0.000099822 21 1 0.000708662 -0.000321879 0.000267600 22 1 0.000771624 0.000415155 0.000197317 23 1 -0.000047663 0.000584149 -0.000151207 24 6 0.000330468 -0.001344933 -0.000741389 25 6 -0.000378988 0.000060256 -0.000309713 26 6 -0.000372890 -0.000163947 0.000152203 27 6 0.000058574 0.000266749 0.000324851 28 6 0.000402790 0.000203857 0.000117326 29 6 -0.000536582 -0.000610835 0.000191247 30 1 0.000255009 -0.000153542 -0.000687315 31 1 -0.000238205 -0.000614303 -0.000464506 32 1 -0.000654163 -0.000364860 0.000280871 33 1 -0.000425237 0.000117675 0.000815704 34 1 0.000172595 0.001038892 0.000492075 35 6 0.005141072 -0.001914746 -0.003690607 36 6 -0.009220894 -0.002225225 0.000097283 37 8 0.000991814 0.001850374 -0.000185712 38 6 0.000650818 0.001065364 0.000822471 39 6 -0.000049026 -0.000476206 -0.000514763 40 1 -0.000503269 0.000516577 -0.000166626 41 1 0.000679033 0.000214000 -0.000202934 42 1 -0.000105516 -0.000222167 0.000721932 43 1 -0.000953491 -0.000500516 0.000193109 44 1 0.000148403 0.000011149 -0.001292101 45 8 0.004701795 0.002202483 0.001522463 46 1 -0.001264801 0.000156952 0.001434032 ------------------------------------------------------------------- Cartesian Forces: Max 0.009220894 RMS 0.001251435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004776511 RMS 0.000708832 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -1.19D-03 DEPred=-1.32D-03 R= 8.96D-01 TightC=F SS= 1.41D+00 RLast= 3.90D-01 DXNew= 1.4459D+00 1.1693D+00 Trust test= 8.96D-01 RLast= 3.90D-01 DXMaxT set to 1.17D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00322 0.00382 0.01199 0.01233 0.01271 Eigenvalues --- 0.01499 0.01835 0.02053 0.02154 0.02168 Eigenvalues --- 0.02192 0.02459 0.02813 0.02815 0.02820 Eigenvalues --- 0.02826 0.02828 0.02830 0.02833 0.02833 Eigenvalues --- 0.02841 0.02845 0.02847 0.02847 0.02857 Eigenvalues --- 0.02859 0.02859 0.02860 0.02861 0.02862 Eigenvalues --- 0.02864 0.02864 0.02866 0.02868 0.02868 Eigenvalues --- 0.02872 0.04978 0.05270 0.05508 0.05596 Eigenvalues --- 0.05624 0.06141 0.07004 0.08438 0.11339 Eigenvalues --- 0.13658 0.15668 0.15877 0.15933 0.15994 Eigenvalues --- 0.15998 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16020 0.16031 Eigenvalues --- 0.16288 0.17114 0.20442 0.21955 0.22000 Eigenvalues --- 0.22000 0.22000 0.22001 0.22008 0.22065 Eigenvalues --- 0.23449 0.23466 0.23544 0.24116 0.24808 Eigenvalues --- 0.24991 0.25001 0.25326 0.25873 0.26279 Eigenvalues --- 0.26377 0.26569 0.28864 0.29109 0.31750 Eigenvalues --- 0.31922 0.32118 0.32135 0.32365 0.33210 Eigenvalues --- 0.33220 0.33232 0.33249 0.33257 0.33265 Eigenvalues --- 0.33273 0.33280 0.33295 0.33303 0.33312 Eigenvalues --- 0.33321 0.33344 0.33384 0.33433 0.36402 Eigenvalues --- 0.43412 0.50360 0.50384 0.50401 0.50491 Eigenvalues --- 0.50535 0.50587 0.50884 0.55687 0.56067 Eigenvalues --- 0.56095 0.56270 0.56506 0.56544 0.56629 Eigenvalues --- 0.56659 0.56685 0.56902 0.56919 0.57373 Eigenvalues --- 0.58253 1.04895 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-3.13393474D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.29756 -0.29756 Iteration 1 RMS(Cart)= 0.15826451 RMS(Int)= 0.01191541 Iteration 2 RMS(Cart)= 0.02275845 RMS(Int)= 0.00040895 Iteration 3 RMS(Cart)= 0.00048843 RMS(Int)= 0.00030453 Iteration 4 RMS(Cart)= 0.00000061 RMS(Int)= 0.00030453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46540 -0.00019 0.00272 0.00812 0.01084 3.47624 R2 3.46800 -0.00261 0.00165 -0.00669 -0.00504 3.46296 R3 3.48828 -0.00201 0.00173 -0.00342 -0.00169 3.48659 R4 3.22340 -0.00018 0.00047 0.00036 0.00083 3.22423 R5 2.64027 0.00002 0.00017 0.00098 0.00115 2.64142 R6 2.64328 -0.00098 0.00041 -0.00055 -0.00014 2.64315 R7 2.62806 -0.00071 0.00006 -0.00104 -0.00098 2.62708 R8 2.04549 -0.00111 0.00095 -0.00127 -0.00032 2.04517 R9 2.63033 -0.00085 -0.00012 -0.00196 -0.00208 2.62825 R10 2.04966 -0.00082 0.00097 -0.00016 0.00081 2.05047 R11 2.62953 -0.00069 -0.00020 -0.00190 -0.00210 2.62744 R12 2.05009 -0.00077 0.00092 -0.00012 0.00080 2.05089 R13 2.62860 -0.00084 -0.00002 -0.00167 -0.00169 2.62691 R14 2.04985 -0.00086 0.00094 -0.00038 0.00056 2.05041 R15 2.04787 -0.00075 0.00080 -0.00042 0.00039 2.04825 R16 2.64578 -0.00130 0.00075 -0.00028 0.00047 2.64625 R17 2.64255 -0.00120 -0.00040 -0.00367 -0.00406 2.63849 R18 2.62940 -0.00093 -0.00041 -0.00305 -0.00346 2.62594 R19 2.04629 -0.00060 0.00084 0.00025 0.00108 2.04737 R20 2.62802 -0.00010 -0.00032 -0.00089 -0.00122 2.62680 R21 2.04980 -0.00089 0.00091 -0.00058 0.00034 2.05014 R22 2.63013 -0.00097 -0.00038 -0.00298 -0.00335 2.62678 R23 2.04987 -0.00082 0.00089 -0.00039 0.00050 2.05038 R24 2.62745 -0.00050 -0.00020 -0.00141 -0.00160 2.62585 R25 2.04968 -0.00085 0.00095 -0.00031 0.00064 2.05032 R26 2.04541 -0.00036 0.00074 0.00078 0.00152 2.04693 R27 2.63864 -0.00144 -0.00003 -0.00307 -0.00310 2.63554 R28 2.64324 -0.00104 -0.00088 -0.00483 -0.00571 2.63752 R29 2.62959 -0.00101 -0.00003 -0.00206 -0.00209 2.62750 R30 2.05086 -0.00115 0.00115 -0.00084 0.00031 2.05117 R31 2.62887 -0.00034 -0.00038 -0.00159 -0.00197 2.62690 R32 2.04991 -0.00091 0.00093 -0.00061 0.00031 2.05022 R33 2.63211 -0.00106 -0.00002 -0.00199 -0.00201 2.63010 R34 2.05000 -0.00080 0.00092 -0.00020 0.00072 2.05071 R35 2.62836 -0.00066 -0.00040 -0.00239 -0.00279 2.62557 R36 2.05002 -0.00080 0.00093 -0.00019 0.00074 2.05076 R37 2.04904 -0.00074 0.00092 -0.00001 0.00091 2.04995 R38 2.69653 -0.00388 0.00192 -0.00237 -0.00044 2.69609 R39 2.03967 -0.00040 -0.00030 -0.00263 -0.00293 2.03674 R40 2.60329 -0.00200 -0.00025 -0.00569 -0.00594 2.59735 R41 2.31572 0.00478 -0.00178 0.00032 -0.00146 2.31426 R42 2.71654 -0.00063 0.00187 0.00438 0.00625 2.72278 R43 2.86277 0.00005 -0.00058 -0.00174 -0.00232 2.86045 R44 2.06799 -0.00108 0.00107 -0.00095 0.00012 2.06811 R45 2.06793 -0.00129 0.00121 -0.00138 -0.00017 2.06776 R46 2.06744 -0.00074 0.00086 -0.00026 0.00060 2.06803 R47 2.06548 -0.00074 0.00082 -0.00042 0.00040 2.06588 R48 2.06583 -0.00075 0.00091 -0.00022 0.00069 2.06652 A1 1.87124 -0.00031 -0.00155 -0.00809 -0.00958 1.86165 A2 1.82522 0.00003 -0.00371 -0.00909 -0.01277 1.81245 A3 2.00465 0.00073 0.00284 0.01711 0.01995 2.02459 A4 1.85242 0.00040 0.00264 0.00864 0.01123 1.86365 A5 1.87608 -0.00050 0.00034 -0.00602 -0.00564 1.87044 A6 2.02374 -0.00036 -0.00062 -0.00330 -0.00388 2.01986 A7 2.10793 -0.00075 -0.00338 -0.01422 -0.01760 2.09033 A8 2.09020 0.00086 0.00336 0.01495 0.01830 2.10850 A9 2.08283 -0.00010 -0.00004 -0.00027 -0.00031 2.08252 A10 2.09581 -0.00010 -0.00034 -0.00146 -0.00180 2.09401 A11 2.09490 0.00000 -0.00108 -0.00375 -0.00483 2.09007 A12 2.09192 0.00010 0.00145 0.00521 0.00666 2.09857 A13 2.10031 0.00009 0.00027 0.00148 0.00175 2.10206 A14 2.08597 -0.00005 -0.00006 -0.00061 -0.00067 2.08530 A15 2.09682 -0.00003 -0.00020 -0.00083 -0.00104 2.09578 A16 2.09191 -0.00013 0.00018 -0.00030 -0.00012 2.09179 A17 2.09569 0.00007 -0.00016 0.00003 -0.00013 2.09556 A18 2.09557 0.00005 -0.00002 0.00029 0.00027 2.09584 A19 2.09416 0.00025 -0.00027 0.00026 -0.00001 2.09415 A20 2.09866 -0.00003 -0.00016 -0.00031 -0.00048 2.09818 A21 2.09036 -0.00021 0.00043 0.00005 0.00048 2.09084 A22 2.10122 -0.00001 0.00019 0.00036 0.00053 2.10175 A23 2.09798 0.00025 -0.00035 0.00085 0.00048 2.09847 A24 2.08395 -0.00024 0.00015 -0.00124 -0.00110 2.08284 A25 2.08754 0.00014 0.00010 0.00088 0.00099 2.08853 A26 2.12011 -0.00084 0.00057 -0.00195 -0.00138 2.11873 A27 2.07518 0.00070 -0.00068 0.00109 0.00041 2.07559 A28 2.10272 -0.00045 0.00057 -0.00083 -0.00026 2.10246 A29 2.08887 0.00028 0.00140 0.00593 0.00732 2.09619 A30 2.09156 0.00016 -0.00197 -0.00511 -0.00708 2.08448 A31 2.09761 0.00010 -0.00020 0.00016 -0.00005 2.09757 A32 2.08780 -0.00014 0.00012 -0.00078 -0.00066 2.08714 A33 2.09777 0.00004 0.00009 0.00062 0.00071 2.09847 A34 2.08938 0.00001 -0.00022 -0.00023 -0.00045 2.08893 A35 2.09705 0.00005 0.00013 0.00056 0.00069 2.09774 A36 2.09675 -0.00006 0.00010 -0.00033 -0.00023 2.09652 A37 2.09890 -0.00022 0.00054 0.00073 0.00127 2.10017 A38 2.09671 0.00014 -0.00020 0.00014 -0.00006 2.09665 A39 2.08756 0.00008 -0.00034 -0.00086 -0.00121 2.08635 A40 2.10256 -0.00015 0.00000 -0.00091 -0.00091 2.10164 A41 2.10039 -0.00001 0.00000 -0.00034 -0.00035 2.10005 A42 2.08008 0.00016 -0.00003 0.00119 0.00114 2.08122 A43 2.04854 0.00120 -0.00063 0.00370 0.00307 2.05161 A44 2.15341 -0.00160 0.00005 -0.00746 -0.00741 2.14600 A45 2.08109 0.00040 0.00059 0.00369 0.00427 2.08536 A46 2.10252 -0.00039 0.00008 -0.00212 -0.00205 2.10047 A47 2.07856 0.00013 -0.00055 -0.00139 -0.00194 2.07662 A48 2.10199 0.00026 0.00049 0.00352 0.00401 2.10601 A49 2.09438 0.00025 -0.00063 -0.00047 -0.00111 2.09328 A50 2.09171 -0.00023 0.00073 0.00067 0.00140 2.09311 A51 2.09706 -0.00002 -0.00009 -0.00019 -0.00028 2.09678 A52 2.09252 -0.00004 0.00023 0.00086 0.00108 2.09360 A53 2.09614 0.00008 0.00013 0.00078 0.00092 2.09706 A54 2.09445 -0.00003 -0.00036 -0.00163 -0.00199 2.09246 A55 2.09737 -0.00034 0.00041 -0.00037 0.00004 2.09741 A56 2.09637 0.00012 -0.00032 -0.00052 -0.00084 2.09553 A57 2.08939 0.00022 -0.00010 0.00089 0.00079 2.09018 A58 2.09835 0.00012 -0.00070 -0.00161 -0.00232 2.09603 A59 2.09968 -0.00008 -0.00010 -0.00087 -0.00098 2.09870 A60 2.08502 -0.00005 0.00077 0.00240 0.00316 2.08818 A61 2.08712 -0.00128 -0.00746 -0.02977 -0.03900 2.04812 A62 2.07861 0.00009 0.00774 0.02523 0.03122 2.10983 A63 2.09477 0.00126 0.00363 0.02239 0.02422 2.11899 A64 1.96118 -0.00039 0.00310 0.00919 0.01037 1.97155 A65 2.20707 -0.00054 -0.00504 -0.01622 -0.02315 2.18393 A66 2.11418 0.00106 0.00177 0.01165 0.01147 2.12565 A67 2.01799 0.00032 -0.00054 -0.00043 -0.00097 2.01702 A68 1.87867 -0.00024 -0.00052 -0.00270 -0.00321 1.87546 A69 1.90738 0.00020 -0.00079 -0.00073 -0.00152 1.90587 A70 1.90473 0.00018 -0.00117 -0.00179 -0.00296 1.90177 A71 1.94952 -0.00012 0.00090 0.00108 0.00197 1.95149 A72 1.94951 -0.00002 0.00062 0.00157 0.00218 1.95168 A73 1.87361 0.00002 0.00089 0.00245 0.00333 1.87694 A74 1.91844 -0.00001 0.00013 0.00029 0.00041 1.91885 A75 1.93697 0.00001 -0.00011 -0.00050 -0.00061 1.93636 A76 1.93611 0.00018 -0.00018 0.00091 0.00073 1.93684 A77 1.89086 -0.00003 -0.00002 -0.00056 -0.00058 1.89028 A78 1.89013 -0.00005 -0.00007 -0.00027 -0.00034 1.88979 A79 1.89003 -0.00010 0.00027 0.00009 0.00036 1.89039 D1 -2.77925 -0.00065 -0.02415 -0.12202 -0.14624 -2.92549 D2 0.43434 -0.00083 -0.02315 -0.12956 -0.15277 0.28157 D3 -0.81736 -0.00032 -0.02348 -0.11964 -0.14305 -0.96042 D4 2.39623 -0.00050 -0.02248 -0.12717 -0.14959 2.24664 D5 1.42068 -0.00025 -0.02524 -0.11926 -0.14451 1.27617 D6 -1.64891 -0.00043 -0.02425 -0.12679 -0.15104 -1.79996 D7 -1.66942 0.00027 0.01280 0.07908 0.09185 -1.57757 D8 1.44356 0.00030 0.01261 0.08001 0.09260 1.53616 D9 2.67048 0.00019 0.01648 0.08901 0.10552 2.77600 D10 -0.49971 0.00022 0.01630 0.08995 0.10626 -0.39345 D11 0.49461 0.00067 0.01550 0.09134 0.10685 0.60146 D12 -2.67558 0.00070 0.01532 0.09228 0.10760 -2.56799 D13 2.57823 0.00057 0.00098 0.03326 0.03427 2.61250 D14 -0.58222 0.00048 0.00132 0.02902 0.03038 -0.55184 D15 -1.72966 0.00040 -0.00124 0.02386 0.02260 -1.70706 D16 1.39308 0.00031 -0.00090 0.01962 0.01871 1.41179 D17 0.35184 -0.00017 0.00071 0.02047 0.02116 0.37300 D18 -2.80861 -0.00026 0.00105 0.01623 0.01727 -2.79134 D19 -0.96551 -0.00053 -0.01729 -0.09761 -0.11477 -1.08028 D20 2.40321 -0.00110 -0.03494 -0.18857 -0.22364 2.17957 D21 -3.04606 -0.00024 -0.01733 -0.09374 -0.11095 3.12618 D22 0.32266 -0.00081 -0.03498 -0.18470 -0.21982 0.10283 D23 1.16858 -0.00016 -0.02055 -0.09833 -0.11874 1.04984 D24 -1.74588 -0.00073 -0.03820 -0.18929 -0.22762 -1.97350 D25 -3.08562 -0.00006 -0.00039 -0.00336 -0.00369 -3.08931 D26 0.02016 -0.00009 0.00036 -0.00310 -0.00270 0.01746 D27 -0.01572 0.00016 -0.00125 0.00477 0.00352 -0.01221 D28 3.09005 0.00013 -0.00049 0.00503 0.00451 3.09456 D29 3.08722 -0.00001 0.00044 0.00284 0.00334 3.09056 D30 -0.06345 0.00008 -0.00233 -0.00196 -0.00425 -0.06769 D31 0.01659 -0.00016 0.00156 -0.00399 -0.00244 0.01415 D32 -3.13408 -0.00008 -0.00122 -0.00879 -0.01003 3.13908 D33 0.00488 -0.00007 0.00071 -0.00146 -0.00074 0.00413 D34 3.13227 0.00000 0.00102 0.00255 0.00357 3.13584 D35 -3.10096 -0.00004 0.00001 -0.00153 -0.00150 -3.10246 D36 0.02643 0.00003 0.00032 0.00248 0.00281 0.02924 D37 0.00531 -0.00002 -0.00044 -0.00268 -0.00313 0.00218 D38 3.14066 0.00004 0.00000 0.00162 0.00162 -3.14091 D39 -3.12199 -0.00009 -0.00076 -0.00672 -0.00748 -3.12946 D40 0.01336 -0.00004 -0.00032 -0.00241 -0.00273 0.01063 D41 -0.00448 0.00002 0.00074 0.00345 0.00419 -0.00029 D42 3.13741 0.00004 0.00102 0.00582 0.00684 -3.13893 D43 -3.13983 -0.00004 0.00030 -0.00085 -0.00056 -3.14039 D44 0.00206 -0.00001 0.00058 0.00152 0.00210 0.00416 D45 -0.00653 0.00007 -0.00131 -0.00011 -0.00140 -0.00793 D46 -3.13912 -0.00002 0.00144 0.00465 0.00611 -3.13302 D47 3.13476 0.00004 -0.00158 -0.00246 -0.00405 3.13072 D48 0.00217 -0.00004 0.00117 0.00229 0.00346 0.00564 D49 3.11734 0.00001 -0.00059 -0.00085 -0.00144 3.11590 D50 -0.01523 -0.00002 0.00043 0.00104 0.00148 -0.01375 D51 0.00361 0.00000 -0.00043 -0.00171 -0.00214 0.00147 D52 -3.12896 -0.00002 0.00059 0.00018 0.00078 -3.12818 D53 -3.11169 -0.00005 0.00058 -0.00029 0.00030 -3.11139 D54 0.04907 -0.00011 0.00278 0.00371 0.00649 0.05556 D55 0.00150 -0.00003 0.00041 0.00063 0.00105 0.00255 D56 -3.12093 -0.00009 0.00261 0.00464 0.00724 -3.11369 D57 -0.00613 0.00001 0.00003 0.00082 0.00086 -0.00528 D58 3.13755 0.00000 0.00012 0.00057 0.00069 3.13824 D59 3.12643 0.00004 -0.00097 -0.00101 -0.00197 3.12445 D60 -0.01308 0.00003 -0.00089 -0.00127 -0.00214 -0.01522 D61 0.00348 0.00000 0.00038 0.00116 0.00154 0.00503 D62 -3.14089 0.00001 0.00042 0.00138 0.00179 -3.13910 D63 -3.14021 0.00001 0.00029 0.00141 0.00171 -3.13850 D64 -0.00140 0.00001 0.00033 0.00163 0.00196 0.00056 D65 0.00162 -0.00002 -0.00040 -0.00223 -0.00263 -0.00101 D66 3.13568 0.00002 -0.00062 -0.00122 -0.00184 3.13384 D67 -3.13719 -0.00003 -0.00044 -0.00245 -0.00289 -3.14007 D68 -0.00313 0.00001 -0.00065 -0.00144 -0.00209 -0.00522 D69 -0.00413 0.00004 0.00000 0.00134 0.00133 -0.00279 D70 3.11853 0.00010 -0.00217 -0.00264 -0.00481 3.11372 D71 -3.13822 -0.00001 0.00021 0.00032 0.00054 -3.13768 D72 -0.01557 0.00005 -0.00195 -0.00365 -0.00560 -0.02117 D73 3.10643 0.00002 -0.00109 -0.00289 -0.00400 3.10243 D74 -0.05095 0.00001 -0.00049 -0.00163 -0.00214 -0.05309 D75 -0.01712 0.00013 -0.00141 0.00129 -0.00012 -0.01724 D76 3.10868 0.00013 -0.00081 0.00255 0.00174 3.11043 D77 -3.10521 -0.00003 0.00224 0.00687 0.00911 -3.09610 D78 0.05445 -0.00004 0.00412 0.01258 0.01670 0.07115 D79 0.01719 -0.00012 0.00257 0.00256 0.00513 0.02232 D80 -3.10633 -0.00012 0.00446 0.00827 0.01272 -3.09361 D81 0.00603 -0.00006 -0.00076 -0.00492 -0.00569 0.00034 D82 3.13885 -0.00008 -0.00001 -0.00359 -0.00360 3.13525 D83 -3.11956 -0.00006 -0.00136 -0.00615 -0.00752 -3.12708 D84 0.01326 -0.00007 -0.00061 -0.00482 -0.00544 0.00782 D85 0.00515 -0.00002 0.00177 0.00464 0.00641 0.01156 D86 3.13425 0.00005 0.00139 0.00600 0.00739 -3.14154 D87 -3.12765 0.00000 0.00101 0.00330 0.00431 -3.12334 D88 0.00145 0.00006 0.00062 0.00467 0.00529 0.00675 D89 -0.00504 0.00002 -0.00060 -0.00081 -0.00141 -0.00645 D90 3.12539 0.00008 -0.00145 -0.00088 -0.00233 3.12306 D91 -3.13415 -0.00004 -0.00022 -0.00219 -0.00241 -3.13656 D92 -0.00373 0.00002 -0.00107 -0.00226 -0.00333 -0.00705 D93 -0.00622 0.00005 -0.00158 -0.00278 -0.00436 -0.01058 D94 3.11745 0.00005 -0.00346 -0.00847 -0.01194 3.10551 D95 -3.13670 -0.00001 -0.00074 -0.00270 -0.00343 -3.14013 D96 -0.01302 -0.00001 -0.00261 -0.00840 -0.01101 -0.02404 D97 -3.11279 0.00146 -0.04277 -0.06230 -0.10537 3.06502 D98 0.07030 -0.00195 -0.02489 -0.19059 -0.21497 -0.14467 D99 -0.20046 0.00188 -0.02432 0.02980 0.00497 -0.19548 D100 2.98263 -0.00153 -0.00644 -0.09849 -0.10462 2.87801 D101 -3.09178 -0.00205 0.00047 -0.11231 -0.11256 3.07885 D102 0.01082 0.00112 -0.01625 0.00748 -0.00805 0.00278 D103 3.12168 0.00010 0.00115 0.00973 0.01088 3.13256 D104 -1.04116 -0.00008 0.00145 0.00898 0.01044 -1.03072 D105 1.00290 0.00017 0.00140 0.01049 0.01189 1.01479 D106 3.13625 0.00002 0.00017 0.00367 0.00383 3.14008 D107 -1.05559 -0.00002 0.00015 0.00284 0.00299 -1.05260 D108 1.04637 -0.00002 0.00029 0.00323 0.00352 1.04989 D109 1.04240 0.00000 0.00094 0.00565 0.00659 1.04899 D110 3.13374 -0.00003 0.00092 0.00482 0.00575 3.13949 D111 -1.04749 -0.00003 0.00106 0.00522 0.00628 -1.04121 D112 -1.05635 0.00008 -0.00124 0.00067 -0.00057 -1.05693 D113 1.03499 0.00004 -0.00126 -0.00016 -0.00142 1.03357 D114 3.13695 0.00004 -0.00112 0.00024 -0.00088 3.13606 Item Value Threshold Converged? Maximum Force 0.004777 0.000450 NO RMS Force 0.000709 0.000300 NO Maximum Displacement 0.805550 0.001800 NO RMS Displacement 0.173999 0.001200 NO Predicted change in Energy=-1.158024D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.023427 -0.156656 -0.049048 2 6 0 0.015057 -0.019538 1.785360 3 6 0 1.160853 -0.356315 2.511663 4 6 0 1.139931 -0.314131 3.901053 5 6 0 -0.017292 0.057033 4.577380 6 6 0 -1.162436 0.385868 3.860675 7 6 0 -1.148588 0.343469 2.471290 8 1 0 -2.044819 0.609645 1.922894 9 1 0 -2.067765 0.678638 4.382169 10 1 0 -0.026686 0.088520 5.662168 11 1 0 2.032358 -0.582381 4.456906 12 1 0 2.051750 -0.680353 1.989563 13 6 0 -1.476911 0.708732 -0.647564 14 6 0 -2.671315 -0.004669 -0.806910 15 6 0 -3.826489 0.641169 -1.230490 16 6 0 -3.807457 2.005818 -1.494281 17 6 0 -2.625642 2.720745 -1.338153 18 6 0 -1.466932 2.078204 -0.919400 19 1 0 -0.549645 2.647105 -0.828647 20 1 0 -2.600894 3.784761 -1.548979 21 1 0 -4.709910 2.510697 -1.822801 22 1 0 -4.743270 0.073999 -1.352175 23 1 0 -2.703778 -1.065533 -0.589379 24 6 0 1.469548 0.867998 -0.561808 25 6 0 2.143227 0.496535 -1.725108 26 6 0 3.211913 1.254537 -2.190500 27 6 0 3.613174 2.388784 -1.494199 28 6 0 2.953517 2.756084 -0.325003 29 6 0 1.889354 1.996182 0.144584 30 1 0 1.402988 2.270923 1.074489 31 1 0 3.276291 3.631447 0.229294 32 1 0 4.446779 2.982990 -1.854283 33 1 0 3.734863 0.955984 -3.092976 34 1 0 1.828504 -0.398715 -2.252019 35 6 0 -0.023140 -1.740852 -0.680902 36 6 0 1.065216 -2.606214 -0.361327 37 8 0 0.890459 -3.884765 -0.834509 38 6 0 1.992910 -4.785728 -0.613434 39 6 0 1.603087 -6.130190 -1.189364 40 1 0 2.416013 -6.848308 -1.044202 41 1 0 0.707957 -6.520992 -0.698301 42 1 0 1.400955 -6.053066 -2.261303 43 1 0 2.889503 -4.382045 -1.093925 44 1 0 2.193071 -4.845899 0.460629 45 8 0 2.094626 -2.263587 0.206739 46 1 0 -0.786909 -2.034454 -1.382400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.839545 0.000000 3 C 2.809064 1.397778 0.000000 4 C 4.107881 2.414184 1.390188 0.000000 5 C 4.631540 2.793257 2.413726 1.390808 0.000000 6 C 4.121473 2.420284 2.787175 2.406767 1.390379 7 C 2.824154 1.398694 2.413472 2.777406 2.407799 8 H 2.958617 2.158211 3.399421 3.861232 3.385638 9 H 4.970562 3.401325 3.872196 3.392106 2.151497 10 H 5.716696 3.878538 3.396147 2.150500 1.085285 11 H 4.951835 3.394621 2.143501 1.085060 2.150449 12 H 2.923062 2.150928 1.082259 2.149262 3.394329 13 C 1.832521 2.945415 4.251217 5.346404 5.463995 14 C 2.803407 3.733187 5.081544 6.065170 6.003184 15 C 4.105385 4.928425 6.314449 7.204906 6.970119 16 C 4.630406 5.428602 6.805245 7.679091 7.418098 17 C 4.118106 4.923289 6.215057 7.130169 6.992309 18 C 2.823701 3.729952 4.960276 5.979614 6.033339 19 H 2.966018 3.776626 4.806663 5.830408 6.018057 20 H 4.967054 5.695060 6.912891 7.778017 7.622548 21 H 5.715370 6.461132 7.840485 8.658106 8.306831 22 H 4.946992 5.700399 7.069164 7.896778 7.582531 23 H 2.925007 3.758399 5.005480 5.958414 5.930663 24 C 1.845022 2.900424 3.322718 4.628521 5.411064 25 C 2.780178 4.137490 4.432002 5.772129 6.677003 26 C 4.091910 5.258385 5.376991 6.622753 7.593812 27 C 4.631848 5.431571 5.440255 6.521612 7.448585 28 C 4.140729 4.559853 4.576828 5.529455 6.335925 29 C 2.855502 3.204412 3.415848 4.473281 5.200507 30 H 3.009762 2.770903 3.004411 3.839424 4.380497 31 H 5.000833 5.136796 5.058313 5.797710 6.521501 32 H 5.716843 6.473201 6.403886 7.411487 8.357957 33 H 4.927294 6.211824 6.305524 7.567252 8.586102 34 H 2.858317 4.442161 4.810428 6.192058 7.089102 35 C 1.706190 3.007796 3.675766 4.937873 5.557154 36 C 2.680145 3.521647 3.650378 4.840156 5.714503 37 O 3.907363 4.750792 4.870311 5.936094 6.756503 38 C 5.062183 5.690579 5.484364 6.411189 7.378198 39 C 6.283212 6.979319 6.872467 7.742959 8.611777 40 H 7.175862 7.771944 7.507700 8.293334 9.230758 41 H 6.433885 6.994111 6.965071 7.737298 8.463404 42 H 6.446650 7.395922 7.435847 8.424853 9.279673 43 H 5.211532 5.965248 5.674063 6.675233 7.766503 44 H 5.191928 5.458243 5.042675 5.786409 6.772893 45 O 2.965544 3.442733 3.134054 4.284831 5.380333 46 H 2.441434 3.838977 4.666225 5.881081 6.362831 6 7 8 9 10 6 C 0.000000 7 C 1.390101 0.000000 8 H 2.140951 1.083890 0.000000 9 H 1.085031 2.146785 2.460350 0.000000 10 H 2.150284 3.391956 4.280958 2.480451 0.000000 11 H 3.391122 3.862420 4.946263 4.290310 2.478392 12 H 3.868963 3.394471 4.295395 4.953970 4.289416 13 C 4.530712 3.157287 2.634310 5.064408 6.503886 14 C 4.920933 3.631320 2.867352 5.268560 6.989400 15 C 5.751723 4.578532 3.622040 5.881876 7.890036 16 C 6.188370 5.055565 4.090632 6.270614 8.317753 17 C 5.883914 4.727048 3.927916 6.099469 7.917555 18 C 5.079945 3.821966 3.251039 5.516015 7.024969 19 H 5.241989 4.068791 3.736009 5.773401 6.996465 20 H 6.548740 5.487645 4.737561 6.716453 8.502316 21 H 7.028610 5.984906 4.974629 6.988492 9.155560 22 H 6.331937 5.254829 4.277222 6.356619 8.452655 23 H 4.928009 3.711010 3.090625 5.306876 6.897862 24 C 5.168960 4.040971 4.311759 6.082051 6.448579 25 C 6.491582 5.335657 5.555217 7.420543 7.710178 26 C 7.517063 6.447969 6.705902 8.450245 8.573944 27 C 7.449349 6.525549 6.845052 8.350411 8.351849 28 C 6.330790 5.519713 5.885882 7.189335 7.200259 29 C 5.071081 4.168226 4.534598 5.945741 6.144437 30 H 4.230564 3.489509 3.920078 5.051955 5.277656 31 H 6.589614 5.951210 6.349313 7.384063 7.278606 32 H 8.418378 7.548893 7.876590 9.308204 9.213408 33 H 8.524191 7.428615 7.660523 9.467059 9.568401 34 H 6.850279 5.632367 5.783539 7.768787 8.143309 35 C 5.142651 3.943012 4.048676 5.972363 6.601603 36 C 5.633852 4.650298 5.023120 6.565560 6.688523 37 O 6.670639 5.741426 6.034803 7.535878 7.670395 38 C 7.531219 6.759674 7.200435 8.444195 8.198796 39 C 8.695402 7.929714 8.271562 9.532957 9.395319 40 H 9.444385 8.762803 9.182796 10.305565 9.952977 41 H 8.484535 7.785492 8.080496 9.238533 9.202224 42 H 9.247132 8.355433 8.589096 10.073906 10.126136 43 H 7.981181 7.165711 7.639744 8.953917 8.610163 44 H 7.084569 6.491454 7.061224 8.003356 7.505452 45 O 5.565906 4.737443 5.323124 6.589113 6.308255 46 H 5.786952 4.542715 4.415718 6.498594 7.396682 11 12 13 14 15 11 H 0.000000 12 H 2.469363 0.000000 13 C 6.327524 4.619031 0.000000 14 C 7.082800 5.530294 1.400333 0.000000 15 C 8.256491 6.831461 2.421752 1.389588 0.000000 16 C 8.730340 7.326867 2.798357 2.409430 1.390041 17 C 8.135743 6.672268 2.417580 2.777083 2.403802 18 C 6.944668 5.334120 1.396227 2.408641 2.780172 19 H 6.710692 5.077553 2.156364 3.396154 3.863026 20 H 8.752691 7.355652 3.396740 3.862047 3.389055 21 H 9.719055 8.392674 3.883367 3.393372 2.150907 22 H 8.949044 7.609767 3.401243 2.143944 1.084885 23 H 6.937537 5.423500 2.157917 1.083424 2.141106 24 C 5.254317 3.040698 2.952007 4.238911 5.342902 25 C 6.276437 3.897720 3.783059 4.926876 5.991918 26 C 6.996687 4.750022 4.966249 6.173516 7.130003 27 C 6.836845 4.898392 5.426632 6.759866 7.646717 28 C 5.904282 4.240225 4.891257 6.284324 7.159697 29 C 5.026485 3.254867 3.690091 5.070350 6.033055 30 H 4.469698 3.157259 3.701315 5.031692 5.942766 31 H 6.097247 4.815565 5.648370 7.047629 7.843610 32 H 7.640184 5.825067 6.458988 7.790402 8.620917 33 H 7.890869 5.598453 5.762271 6.869357 7.793716 34 H 6.714534 4.256780 3.837511 4.742572 5.839849 35 C 5.653689 3.544180 2.848688 3.169076 4.521232 36 C 5.314756 3.195133 4.187268 4.574740 5.935463 37 O 6.341037 4.426312 5.171035 5.267081 6.549082 38 C 6.586200 4.861395 6.498455 6.682137 7.981064 39 C 7.927347 6.325156 7.520026 7.479224 8.679476 40 H 8.346929 6.883319 8.510055 8.530686 9.751708 41 H 7.974792 6.568368 7.552823 7.341236 8.493585 42 H 8.686852 6.881820 7.523840 7.435169 8.555789 43 H 6.781141 4.890016 6.721668 7.082831 8.387841 44 H 5.845823 4.439525 6.749132 6.978998 8.318828 45 O 4.571024 2.384729 4.724446 5.370697 6.750025 46 H 6.644869 4.611043 2.922526 2.828817 4.052294 16 17 18 19 20 16 C 0.000000 17 C 1.390030 0.000000 18 C 2.411179 1.389540 0.000000 19 H 3.386393 2.138874 1.083190 0.000000 20 H 2.150215 1.084983 2.143496 2.453724 0.000000 21 H 1.085012 2.150158 3.394126 4.279574 2.479147 22 H 2.151248 3.389663 3.865038 4.947873 4.289320 23 H 3.386761 3.860398 3.394376 4.298980 4.945379 24 C 5.478222 4.561356 3.196152 2.704361 5.103970 25 C 6.143440 5.276263 4.022946 3.560921 5.774957 26 C 7.093708 6.078923 4.917898 4.235943 6.371994 27 C 7.430506 6.249589 5.121946 4.223594 6.369175 28 C 6.902237 5.670514 4.511452 3.540858 5.779946 29 C 5.927868 4.807150 3.521853 2.705475 5.121474 30 H 5.815290 4.717313 3.499883 2.752493 5.020494 31 H 7.469462 6.174065 5.121545 4.089738 6.142236 32 H 8.319668 7.096076 6.055132 5.111653 7.099700 33 H 7.781038 6.830066 5.748259 5.132649 7.108285 34 H 6.174140 5.514128 4.332541 4.118083 6.133132 35 C 5.387038 5.206808 4.089818 4.421901 6.158797 36 C 6.804217 6.553863 5.354157 5.515753 7.462938 37 O 7.563378 7.499959 6.412605 6.688742 8.457047 38 C 8.974700 8.843267 7.692704 7.858620 9.768908 39 C 9.775561 9.810369 8.767876 9.044628 10.775390 40 H 10.831883 10.819957 9.735269 9.950099 11.768021 41 H 9.681376 9.845405 8.872723 9.254867 10.857288 42 H 9.626083 9.697703 8.725997 9.030522 10.644484 43 H 9.263603 8.995893 7.793831 7.829883 9.851307 44 H 9.315258 9.149301 7.952566 8.082687 10.075163 45 O 7.480365 7.036419 5.727481 5.672662 7.855760 46 H 5.045793 5.098512 4.194134 4.720163 6.097668 21 22 23 24 25 21 H 0.000000 22 H 2.481955 0.000000 23 H 4.281976 2.457624 0.000000 24 C 6.517229 6.313020 4.599561 0.000000 25 C 7.143661 6.909519 5.217605 1.394667 0.000000 26 C 8.029223 8.085876 6.552993 2.416172 1.390412 27 C 8.330460 8.672286 7.256369 2.788777 2.407211 28 C 7.812281 8.215180 6.832251 2.413112 2.778925 29 C 6.905477 7.065888 5.568632 1.395717 2.410216 30 H 6.768996 6.963595 5.546705 2.156409 3.396197 31 H 8.321453 8.914585 7.648077 3.395116 3.864090 32 H 9.168916 9.652530 8.313904 3.873963 3.391975 33 H 8.680131 8.699828 7.197960 3.397971 2.148362 34 H 7.169364 6.649917 4.873459 2.142481 1.085430 35 C 6.430041 5.101364 2.765910 3.008056 3.284725 36 C 7.853074 6.473316 4.078115 3.503402 3.556552 37 O 8.558200 6.904975 4.574571 4.795671 4.643101 38 C 9.981392 8.338993 5.991603 5.678132 5.400066 39 C 10.720080 8.876638 6.675314 7.027538 6.670252 40 H 11.788807 9.963358 7.736899 7.789087 7.381380 41 H 10.591940 8.581219 6.435358 7.429389 7.236023 42 H 10.529624 8.724616 6.672304 7.126998 6.613301 43 H 10.285535 8.842071 6.522163 5.464647 4.975526 44 H 10.343341 8.695083 6.274776 5.849570 5.772481 45 O 8.556549 7.392654 5.009373 3.284541 3.369373 46 H 6.020157 4.483221 2.289559 3.766855 3.887037 26 27 28 29 30 26 C 0.000000 27 C 1.390094 0.000000 28 C 2.408628 1.391788 0.000000 29 C 2.784209 2.410664 1.389391 0.000000 30 H 3.868515 3.390718 2.144318 1.084784 0.000000 31 H 3.392529 2.151309 1.085214 2.145894 2.464679 32 H 2.150695 1.085191 2.149421 3.392593 4.283621 33 H 1.084930 2.150305 3.393013 3.869071 4.953228 34 H 2.156582 3.395510 3.864169 3.388649 4.286454 35 C 4.660130 5.562205 5.404589 4.278374 4.605386 36 C 4.781169 5.720620 5.685177 4.702892 5.095304 37 O 5.800024 6.870647 6.972566 6.044994 6.465250 38 C 6.360652 7.407740 7.608211 6.824926 7.279658 39 C 7.623962 8.758213 9.029765 8.240103 8.703091 40 H 8.222138 9.325211 9.646269 8.939552 9.416764 41 H 8.303933 9.405203 9.552279 8.639931 8.995756 42 H 7.528986 8.760547 9.152094 8.415296 8.967514 43 H 5.751302 6.821146 7.179709 6.573886 7.153582 44 H 6.729178 7.627495 7.680211 6.856106 7.186808 45 O 4.401395 5.181094 5.120307 4.265165 4.668312 46 H 5.240331 6.240053 6.169128 5.073470 5.419247 31 32 33 34 35 31 H 0.000000 32 H 2.476253 0.000000 33 H 4.290206 2.479908 0.000000 34 H 4.949264 4.295287 2.485281 0.000000 35 C 6.369953 6.608455 5.216666 2.774586 0.000000 36 C 6.644253 6.700977 5.222851 3.005058 1.426709 37 O 7.957218 7.800860 6.051789 3.878377 2.335513 38 C 8.556055 8.241004 6.492286 4.685922 3.652434 39 C 10.005087 9.569679 7.640816 5.833511 4.708443 40 H 10.591843 10.071478 8.175806 6.587961 5.671645 41 H 10.513267 10.278169 8.414380 6.414977 4.835757 42 H 10.173974 9.544266 7.434082 5.670499 4.808419 43 H 8.131209 7.566174 5.762411 4.281800 3.953476 44 H 8.549402 8.469328 6.976179 5.221954 3.981959 45 O 6.012343 6.107946 4.893274 3.097428 2.355014 46 H 7.156088 7.265598 5.684647 3.205038 1.077797 36 37 38 39 40 36 C 0.000000 37 O 1.374458 0.000000 38 C 2.382111 1.440835 0.000000 39 C 3.659694 2.382372 1.513683 0.000000 40 H 4.504035 3.339741 2.149143 1.094355 0.000000 41 H 3.945462 2.646045 2.160891 1.093218 1.773200 42 H 3.950116 2.645350 2.161488 1.093554 1.773158 43 H 2.649207 2.076237 1.094399 2.172553 2.511796 44 H 2.638912 2.073152 1.094211 2.172548 2.514729 45 O 1.224653 2.272099 2.654095 4.140209 4.763172 46 H 2.190860 2.556834 3.986002 4.745988 5.791915 41 42 43 44 45 41 H 0.000000 42 H 1.772619 0.000000 43 H 3.080707 2.524056 0.000000 44 H 2.520837 3.081172 1.765451 0.000000 45 O 4.568090 4.575211 2.609869 2.596629 0.000000 46 H 4.778246 4.659233 4.371545 4.492355 3.298653 46 46 H 0.000000 Stoichiometry C22H21O2P Framework group C1[X(C22H21O2P)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.226979 -0.095234 -0.225119 2 6 0 -0.440496 -0.924779 1.402822 3 6 0 0.390122 -0.578499 2.472377 4 6 0 0.274297 -1.246094 3.686265 5 6 0 -0.661300 -2.262899 3.844740 6 6 0 -1.485211 -2.616995 2.782224 7 6 0 -1.372757 -1.954765 1.565184 8 1 0 -2.025810 -2.233879 0.746384 9 1 0 -2.218847 -3.407684 2.900041 10 1 0 -0.746993 -2.779637 4.795257 11 1 0 0.926858 -0.974372 4.509482 12 1 0 1.143518 0.187322 2.341238 13 6 0 -1.698372 -0.523302 -1.230053 14 6 0 -1.675192 -1.664099 -2.041828 15 6 0 -2.792269 -2.021122 -2.787233 16 6 0 -3.947369 -1.250098 -2.728247 17 6 0 -3.978035 -0.116410 -1.924509 18 6 0 -2.861788 0.247098 -1.181088 19 1 0 -2.896161 1.148192 -0.580964 20 1 0 -4.873430 0.494619 -1.878658 21 1 0 -4.820466 -1.530017 -3.308418 22 1 0 -2.757600 -2.906092 -3.413813 23 1 0 -0.786729 -2.282655 -2.084563 24 6 0 -0.358917 1.701245 0.174081 25 6 0 0.358013 2.593444 -0.622843 26 6 0 0.264125 3.963191 -0.403245 27 6 0 -0.547598 4.448376 0.615609 28 6 0 -1.254179 3.561842 1.422998 29 6 0 -1.156585 2.192556 1.208666 30 1 0 -1.684305 1.507933 1.864073 31 1 0 -1.874886 3.937855 2.229860 32 1 0 -0.623519 5.516756 0.790074 33 1 0 0.829426 4.650800 -1.023489 34 1 0 0.998573 2.201014 -1.406323 35 6 0 1.148174 -0.555144 -1.124297 36 6 0 2.426278 -0.298820 -0.544428 37 8 0 3.465337 -0.789842 -1.298342 38 6 0 4.786136 -0.491845 -0.805701 39 6 0 5.779064 -1.123644 -1.757627 40 1 0 6.800282 -0.920074 -1.421046 41 1 0 5.642015 -2.207298 -1.802767 42 1 0 5.664050 -0.720426 -2.767600 43 1 0 4.912278 0.593729 -0.748023 44 1 0 4.885421 -0.889737 0.208755 45 8 0 2.619881 0.350668 0.475601 46 1 0 1.052412 -0.919865 -2.133977 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2122815 0.1584620 0.1535829 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 859 symmetry adapted cartesian basis functions of A symmetry. There are 809 symmetry adapted basis functions of A symmetry. 809 basis functions, 1232 primitive gaussians, 859 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2274.4098623060 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.01D-06 NBF= 809 NBsUse= 804 1.00D-06 EigRej= 8.90D-07 NBFU= 804 Initial guess from the checkpoint file: "/scratch/webmo-13362/124567/Gau-8359.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998239 -0.046726 0.000097 0.036554 Ang= -6.80 deg. ExpMin= 3.48D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1343.09472188 A.U. after 16 cycles NFock= 16 Conv=0.25D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000421726 0.005657832 -0.000362591 2 6 -0.002715570 -0.001132222 -0.001219788 3 6 0.001404107 -0.000753231 0.000562613 4 6 0.000995991 -0.000888341 0.000399868 5 6 -0.000087554 0.000267483 0.001706747 6 6 -0.000462671 0.000089853 0.000576888 7 6 -0.000066829 0.001619033 -0.001547241 8 1 0.000795891 -0.000483342 0.000629673 9 1 0.000729662 -0.000350435 -0.000586185 10 1 -0.000030497 0.000024600 -0.001015423 11 1 -0.000786226 0.000292331 -0.000544651 12 1 -0.000151303 0.000609367 0.000155611 13 6 -0.000013188 -0.001858372 0.000796743 14 6 0.000373661 -0.000858289 0.001138461 15 6 -0.000820876 -0.000916067 -0.000107286 16 6 -0.000955681 0.001201645 -0.000434802 17 6 -0.000660903 0.001903764 -0.000700899 18 6 0.001687651 -0.000038792 -0.000834426 19 1 -0.000794034 -0.000394856 0.000557250 20 1 -0.000038204 -0.001003572 0.000142318 21 1 0.000809556 -0.000496985 0.000261894 22 1 0.000806588 0.000520035 0.000153833 23 1 0.000547390 0.000820753 -0.000187601 24 6 -0.002106079 -0.003534214 -0.001516212 25 6 -0.000715835 -0.000572371 -0.001369071 26 6 -0.000488470 -0.000712517 -0.000827620 27 6 0.001046440 0.001404287 0.000267637 28 6 0.001391812 0.001603417 0.000468052 29 6 -0.001037087 -0.000654668 0.002126124 30 1 0.000070701 0.000299697 -0.001308484 31 1 -0.000358854 -0.000822201 -0.000542298 32 1 -0.000680568 -0.000660642 0.000311590 33 1 -0.000558619 0.000096573 0.000864662 34 1 0.000583304 0.001350714 0.000411086 35 6 0.005120696 -0.003847678 0.001947989 36 6 -0.008469003 0.002111537 -0.014658381 37 8 0.002000030 0.000889616 0.002391976 38 6 -0.000708712 0.001950653 0.000844830 39 6 0.000012854 -0.001336627 -0.000564764 40 1 -0.000694442 0.000578873 -0.000115049 41 1 0.000704711 0.000316667 -0.000489735 42 1 0.000129766 -0.000121307 0.001026055 43 1 -0.000925555 -0.000519465 0.000574276 44 1 0.000144920 -0.000286581 -0.001452280 45 8 0.006114983 -0.001619036 0.009903009 46 1 -0.001565682 0.000253080 0.002165605 ------------------------------------------------------------------- Cartesian Forces: Max 0.014658381 RMS 0.002143086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009280033 RMS 0.001104433 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -7.06D-05 DEPred=-1.16D-03 R= 6.09D-02 Trust test= 6.09D-02 RLast= 6.90D-01 DXMaxT set to 5.85D-01 ITU= -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00322 0.00476 0.01201 0.01235 0.01344 Eigenvalues --- 0.01499 0.01783 0.02061 0.02155 0.02171 Eigenvalues --- 0.02190 0.02751 0.02815 0.02819 0.02822 Eigenvalues --- 0.02827 0.02828 0.02832 0.02833 0.02841 Eigenvalues --- 0.02845 0.02845 0.02847 0.02856 0.02857 Eigenvalues --- 0.02859 0.02860 0.02860 0.02861 0.02863 Eigenvalues --- 0.02864 0.02866 0.02868 0.02868 0.02872 Eigenvalues --- 0.02923 0.05282 0.05505 0.05569 0.05621 Eigenvalues --- 0.06005 0.06724 0.06971 0.08531 0.11335 Eigenvalues --- 0.13648 0.15823 0.15927 0.15981 0.15996 Eigenvalues --- 0.15996 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.16019 0.16055 Eigenvalues --- 0.16212 0.17267 0.21143 0.21960 0.22000 Eigenvalues --- 0.22000 0.22000 0.22003 0.22011 0.22053 Eigenvalues --- 0.23449 0.23464 0.23544 0.24004 0.24791 Eigenvalues --- 0.24991 0.25033 0.25580 0.25959 0.26239 Eigenvalues --- 0.26434 0.26570 0.28943 0.29134 0.31749 Eigenvalues --- 0.31922 0.32118 0.32134 0.32358 0.33210 Eigenvalues --- 0.33220 0.33232 0.33249 0.33257 0.33265 Eigenvalues --- 0.33273 0.33281 0.33295 0.33311 0.33319 Eigenvalues --- 0.33328 0.33346 0.33386 0.33433 0.35932 Eigenvalues --- 0.43365 0.50360 0.50389 0.50395 0.50456 Eigenvalues --- 0.50532 0.50580 0.50735 0.55325 0.56065 Eigenvalues --- 0.56108 0.56157 0.56484 0.56516 0.56629 Eigenvalues --- 0.56660 0.56685 0.56880 0.56917 0.56996 Eigenvalues --- 0.58046 1.04101 RFO step: Lambda=-7.81484946D-04 EMin= 3.21528643D-03 Quartic linear search produced a step of -0.46888. Iteration 1 RMS(Cart)= 0.05843996 RMS(Int)= 0.00231951 Iteration 2 RMS(Cart)= 0.00300169 RMS(Int)= 0.00009700 Iteration 3 RMS(Cart)= 0.00001091 RMS(Int)= 0.00009691 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009691 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.47624 -0.00093 -0.00508 0.00020 -0.00489 3.47135 R2 3.46296 -0.00156 0.00236 -0.00642 -0.00405 3.45891 R3 3.48659 -0.00315 0.00079 -0.00855 -0.00776 3.47883 R4 3.22423 0.00089 -0.00039 0.00486 0.00447 3.22871 R5 2.64142 0.00157 -0.00054 0.00131 0.00077 2.64219 R6 2.64315 -0.00088 0.00006 -0.00178 -0.00172 2.64143 R7 2.62708 0.00007 0.00046 -0.00092 -0.00046 2.62661 R8 2.04517 -0.00038 0.00015 -0.00101 -0.00086 2.04431 R9 2.62825 0.00034 0.00098 -0.00103 -0.00005 2.62819 R10 2.05047 -0.00100 -0.00038 -0.00149 -0.00187 2.04860 R11 2.62744 0.00030 0.00098 -0.00105 -0.00006 2.62737 R12 2.05089 -0.00101 -0.00037 -0.00154 -0.00191 2.04898 R13 2.62691 0.00044 0.00079 -0.00083 -0.00004 2.62687 R14 2.05041 -0.00099 -0.00026 -0.00156 -0.00182 2.04859 R15 2.04825 -0.00110 -0.00018 -0.00169 -0.00187 2.04639 R16 2.64625 -0.00099 -0.00022 -0.00204 -0.00226 2.64399 R17 2.63849 0.00042 0.00190 -0.00155 0.00036 2.63885 R18 2.62594 0.00042 0.00162 -0.00125 0.00037 2.62631 R19 2.04737 -0.00086 -0.00051 -0.00114 -0.00165 2.04573 R20 2.62680 0.00093 0.00057 0.00004 0.00061 2.62741 R21 2.05014 -0.00097 -0.00016 -0.00160 -0.00176 2.04838 R22 2.62678 0.00011 0.00157 -0.00154 0.00003 2.62681 R23 2.05038 -0.00098 -0.00024 -0.00156 -0.00179 2.04859 R24 2.62585 0.00107 0.00075 0.00010 0.00086 2.62671 R25 2.05032 -0.00101 -0.00030 -0.00158 -0.00188 2.04844 R26 2.04693 -0.00083 -0.00071 -0.00111 -0.00183 2.04510 R27 2.63554 -0.00009 0.00145 -0.00193 -0.00048 2.63506 R28 2.63752 0.00071 0.00268 -0.00149 0.00119 2.63871 R29 2.62750 -0.00037 0.00098 -0.00178 -0.00080 2.62670 R30 2.05117 -0.00148 -0.00015 -0.00278 -0.00293 2.04824 R31 2.62690 0.00103 0.00092 -0.00017 0.00076 2.62766 R32 2.05022 -0.00102 -0.00015 -0.00166 -0.00181 2.04841 R33 2.63010 -0.00026 0.00094 -0.00157 -0.00063 2.62947 R34 2.05071 -0.00099 -0.00034 -0.00151 -0.00185 2.04886 R35 2.62557 0.00096 0.00131 -0.00036 0.00094 2.62651 R36 2.05076 -0.00105 -0.00035 -0.00160 -0.00195 2.04881 R37 2.04995 -0.00108 -0.00042 -0.00163 -0.00206 2.04789 R38 2.69609 -0.00306 0.00021 -0.00485 -0.00464 2.69145 R39 2.03674 -0.00037 0.00137 -0.00114 0.00023 2.03697 R40 2.59735 -0.00221 0.00279 -0.00469 -0.00190 2.59544 R41 2.31426 0.00928 0.00069 0.00545 0.00613 2.32039 R42 2.72278 -0.00142 -0.00293 -0.00072 -0.00365 2.71914 R43 2.86045 0.00052 0.00109 0.00087 0.00196 2.86241 R44 2.06811 -0.00120 -0.00006 -0.00197 -0.00203 2.06608 R45 2.06776 -0.00139 0.00008 -0.00265 -0.00257 2.06519 R46 2.06803 -0.00091 -0.00028 -0.00136 -0.00164 2.06639 R47 2.06588 -0.00091 -0.00019 -0.00146 -0.00165 2.06424 R48 2.06652 -0.00104 -0.00032 -0.00171 -0.00203 2.06448 A1 1.86165 0.00006 0.00449 -0.00212 0.00235 1.86400 A2 1.81245 0.00093 0.00599 0.00333 0.00931 1.82176 A3 2.02459 -0.00043 -0.00935 0.00387 -0.00548 2.01911 A4 1.86365 -0.00024 -0.00526 0.00244 -0.00282 1.86083 A5 1.87044 0.00002 0.00265 -0.00415 -0.00153 1.86891 A6 2.01986 -0.00031 0.00182 -0.00326 -0.00145 2.01841 A7 2.09033 -0.00029 0.00825 -0.00475 0.00350 2.09383 A8 2.10850 0.00035 -0.00858 0.00569 -0.00289 2.10561 A9 2.08252 -0.00004 0.00015 -0.00050 -0.00036 2.08217 A10 2.09401 0.00009 0.00084 0.00007 0.00091 2.09492 A11 2.09007 -0.00005 0.00226 -0.00110 0.00116 2.09124 A12 2.09857 -0.00004 -0.00312 0.00110 -0.00202 2.09655 A13 2.10206 -0.00014 -0.00082 0.00037 -0.00045 2.10161 A14 2.08530 0.00003 0.00031 -0.00016 0.00016 2.08546 A15 2.09578 0.00011 0.00049 -0.00017 0.00032 2.09609 A16 2.09179 -0.00026 0.00006 -0.00095 -0.00089 2.09090 A17 2.09556 0.00018 0.00006 0.00064 0.00070 2.09626 A18 2.09584 0.00007 -0.00012 0.00032 0.00019 2.09603 A19 2.09415 0.00051 0.00000 0.00133 0.00134 2.09549 A20 2.09818 -0.00012 0.00022 -0.00022 0.00000 2.09819 A21 2.09084 -0.00039 -0.00023 -0.00111 -0.00134 2.08950 A22 2.10175 -0.00016 -0.00025 -0.00024 -0.00050 2.10126 A23 2.09847 0.00017 -0.00023 0.00128 0.00105 2.09952 A24 2.08284 0.00000 0.00052 -0.00099 -0.00048 2.08237 A25 2.08853 -0.00047 -0.00046 -0.00070 -0.00116 2.08737 A26 2.11873 0.00012 0.00065 -0.00010 0.00055 2.11928 A27 2.07559 0.00035 -0.00019 0.00085 0.00066 2.07625 A28 2.10246 -0.00013 0.00012 -0.00080 -0.00068 2.10178 A29 2.09619 -0.00045 -0.00343 0.00047 -0.00296 2.09323 A30 2.08448 0.00058 0.00332 0.00035 0.00367 2.08814 A31 2.09757 0.00020 0.00002 0.00059 0.00062 2.09818 A32 2.08714 -0.00010 0.00031 -0.00038 -0.00007 2.08708 A33 2.09847 -0.00011 -0.00033 -0.00022 -0.00055 2.09793 A34 2.08893 -0.00008 0.00021 -0.00007 0.00014 2.08907 A35 2.09774 0.00001 -0.00032 0.00004 -0.00028 2.09746 A36 2.09652 0.00008 0.00011 0.00003 0.00014 2.09666 A37 2.10017 -0.00044 -0.00060 -0.00073 -0.00133 2.09884 A38 2.09665 0.00019 0.00003 0.00030 0.00033 2.09698 A39 2.08635 0.00025 0.00057 0.00044 0.00100 2.08735 A40 2.10164 0.00010 0.00043 0.00017 0.00059 2.10224 A41 2.10005 -0.00015 0.00016 -0.00072 -0.00056 2.09948 A42 2.08122 0.00006 -0.00054 0.00062 0.00008 2.08130 A43 2.05161 0.00188 -0.00144 0.00568 0.00424 2.05585 A44 2.14600 -0.00197 0.00347 -0.00707 -0.00359 2.14241 A45 2.08536 0.00009 -0.00200 0.00126 -0.00075 2.08461 A46 2.10047 -0.00037 0.00096 -0.00161 -0.00065 2.09983 A47 2.07662 0.00053 0.00091 0.00122 0.00213 2.07875 A48 2.10601 -0.00017 -0.00188 0.00039 -0.00149 2.10452 A49 2.09328 0.00062 0.00052 0.00122 0.00173 2.09501 A50 2.09311 -0.00050 -0.00066 -0.00107 -0.00173 2.09138 A51 2.09678 -0.00012 0.00013 -0.00015 -0.00002 2.09676 A52 2.09360 -0.00010 -0.00051 0.00003 -0.00047 2.09313 A53 2.09706 -0.00004 -0.00043 0.00000 -0.00043 2.09663 A54 2.09246 0.00015 0.00093 -0.00001 0.00092 2.09339 A55 2.09741 -0.00047 -0.00002 -0.00117 -0.00119 2.09622 A56 2.09553 0.00026 0.00039 0.00034 0.00073 2.09627 A57 2.09018 0.00021 -0.00037 0.00085 0.00048 2.09066 A58 2.09603 0.00024 0.00109 0.00037 0.00146 2.09748 A59 2.09870 0.00004 0.00046 -0.00012 0.00034 2.09904 A60 2.08818 -0.00028 -0.00148 -0.00020 -0.00169 2.08649 A61 2.04812 0.00439 0.01829 0.00238 0.02144 2.06956 A62 2.10983 -0.00349 -0.01464 -0.00254 -0.01641 2.09342 A63 2.11899 -0.00079 -0.01136 0.00622 -0.00435 2.11463 A64 1.97155 -0.00100 -0.00486 0.00306 -0.00145 1.97010 A65 2.18393 0.00412 0.01085 0.00252 0.01372 2.19765 A66 2.12565 -0.00280 -0.00538 -0.00526 -0.01028 2.11537 A67 2.01702 0.00079 0.00045 0.00131 0.00176 2.01879 A68 1.87546 0.00028 0.00151 0.00092 0.00242 1.87788 A69 1.90587 -0.00010 0.00071 -0.00021 0.00050 1.90637 A70 1.90177 0.00030 0.00139 0.00136 0.00275 1.90452 A71 1.95149 -0.00014 -0.00092 -0.00136 -0.00228 1.94921 A72 1.95168 -0.00032 -0.00102 -0.00082 -0.00184 1.94984 A73 1.87694 0.00000 -0.00156 0.00018 -0.00139 1.87555 A74 1.91885 0.00002 -0.00019 0.00072 0.00052 1.91937 A75 1.93636 0.00005 0.00029 -0.00018 0.00010 1.93646 A76 1.93684 0.00006 -0.00034 0.00027 -0.00007 1.93677 A77 1.89028 -0.00002 0.00027 -0.00032 -0.00005 1.89023 A78 1.88979 -0.00002 0.00016 -0.00003 0.00013 1.88992 A79 1.89039 -0.00009 -0.00017 -0.00048 -0.00065 1.88973 D1 -2.92549 -0.00029 0.06857 -0.05812 0.01047 -2.91502 D2 0.28157 -0.00048 0.07163 -0.06591 0.00573 0.28731 D3 -0.96042 -0.00013 0.06707 -0.05481 0.01226 -0.94816 D4 2.24664 -0.00033 0.07014 -0.06260 0.00752 2.25417 D5 1.27617 -0.00009 0.06776 -0.05367 0.01408 1.29025 D6 -1.79996 -0.00028 0.07082 -0.06147 0.00935 -1.79061 D7 -1.57757 0.00075 -0.04307 0.04702 0.00396 -1.57361 D8 1.53616 0.00087 -0.04342 0.04935 0.00594 1.54211 D9 2.77600 -0.00023 -0.04947 0.04312 -0.00636 2.76964 D10 -0.39345 -0.00010 -0.04982 0.04545 -0.00438 -0.39783 D11 0.60146 0.00027 -0.05010 0.04800 -0.00211 0.59935 D12 -2.56799 0.00040 -0.05045 0.05033 -0.00013 -2.56812 D13 2.61250 0.00035 -0.01607 0.02987 0.01379 2.62629 D14 -0.55184 0.00013 -0.01424 0.02321 0.00896 -0.54288 D15 -1.70706 0.00072 -0.01060 0.02988 0.01930 -1.68777 D16 1.41179 0.00050 -0.00877 0.02323 0.01446 1.42624 D17 0.37300 0.00038 -0.00992 0.02437 0.01445 0.38745 D18 -2.79134 0.00016 -0.00810 0.01771 0.00961 -2.78172 D19 -1.08028 0.00100 0.05381 0.00161 0.05536 -1.02491 D20 2.17957 0.00008 0.10486 -0.05592 0.04901 2.22858 D21 3.12618 0.00118 0.05202 0.00493 0.05688 -3.10013 D22 0.10283 0.00026 0.10307 -0.05260 0.05053 0.15337 D23 1.04984 0.00166 0.05568 0.00684 0.06245 1.11229 D24 -1.97350 0.00075 0.10672 -0.05068 0.05610 -1.91740 D25 -3.08931 0.00006 0.00173 -0.00025 0.00145 -3.08787 D26 0.01746 0.00016 0.00127 0.00194 0.00318 0.02064 D27 -0.01221 0.00027 -0.00165 0.00766 0.00602 -0.00619 D28 3.09456 0.00037 -0.00212 0.00985 0.00775 3.10231 D29 3.09056 -0.00006 -0.00157 0.00069 -0.00091 3.08965 D30 -0.06769 0.00019 0.00199 0.00362 0.00558 -0.06211 D31 0.01415 -0.00024 0.00115 -0.00691 -0.00575 0.00839 D32 3.13908 0.00001 0.00470 -0.00399 0.00073 3.13981 D33 0.00413 -0.00017 0.00035 -0.00414 -0.00380 0.00034 D34 3.13584 -0.00001 -0.00168 0.00061 -0.00106 3.13478 D35 -3.10246 -0.00028 0.00070 -0.00630 -0.00560 -3.10807 D36 0.02924 -0.00012 -0.00132 -0.00154 -0.00286 0.02638 D37 0.00218 0.00004 0.00147 -0.00025 0.00122 0.00340 D38 -3.14091 0.00006 -0.00076 0.00193 0.00118 -3.13973 D39 -3.12946 -0.00012 0.00351 -0.00504 -0.00153 -3.13100 D40 0.01063 -0.00010 0.00128 -0.00285 -0.00158 0.00906 D41 -0.00029 -0.00001 -0.00196 0.00104 -0.00092 -0.00121 D42 -3.13893 -0.00006 -0.00321 0.00148 -0.00173 -3.14066 D43 -3.14039 -0.00003 0.00026 -0.00114 -0.00088 -3.14126 D44 0.00416 -0.00007 -0.00098 -0.00070 -0.00169 0.00247 D45 -0.00793 0.00011 0.00066 0.00256 0.00321 -0.00472 D46 -3.13302 -0.00014 -0.00286 -0.00035 -0.00322 -3.13624 D47 3.13072 0.00015 0.00190 0.00213 0.00402 3.13474 D48 0.00564 -0.00009 -0.00162 -0.00079 -0.00242 0.00322 D49 3.11590 0.00020 0.00068 0.00350 0.00418 3.12008 D50 -0.01375 0.00005 -0.00069 0.00169 0.00099 -0.01276 D51 0.00147 0.00007 0.00100 0.00125 0.00225 0.00372 D52 -3.12818 -0.00007 -0.00037 -0.00057 -0.00094 -3.12912 D53 -3.11139 -0.00021 -0.00014 -0.00446 -0.00460 -3.11599 D54 0.05556 -0.00040 -0.00304 -0.00729 -0.01034 0.04522 D55 0.00255 -0.00010 -0.00049 -0.00217 -0.00266 -0.00011 D56 -3.11369 -0.00029 -0.00340 -0.00500 -0.00840 -3.12209 D57 -0.00528 0.00000 -0.00040 0.00013 -0.00027 -0.00554 D58 3.13824 -0.00003 -0.00032 -0.00026 -0.00059 3.13765 D59 3.12445 0.00013 0.00093 0.00194 0.00287 3.12732 D60 -0.01522 0.00011 0.00100 0.00155 0.00255 -0.01267 D61 0.00503 -0.00004 -0.00072 -0.00061 -0.00133 0.00369 D62 -3.13910 -0.00003 -0.00084 0.00009 -0.00075 -3.13985 D63 -3.13850 -0.00001 -0.00080 -0.00021 -0.00101 -3.13951 D64 0.00056 0.00000 -0.00092 0.00049 -0.00043 0.00013 D65 -0.00101 0.00002 0.00124 -0.00031 0.00092 -0.00008 D66 3.13384 0.00006 0.00086 0.00107 0.00193 3.13577 D67 -3.14007 0.00000 0.00135 -0.00101 0.00034 -3.13973 D68 -0.00522 0.00005 0.00098 0.00037 0.00135 -0.00388 D69 -0.00279 0.00005 -0.00063 0.00172 0.00109 -0.00170 D70 3.11372 0.00024 0.00225 0.00451 0.00676 3.12048 D71 -3.13768 0.00001 -0.00025 0.00035 0.00010 -3.13758 D72 -0.02117 0.00019 0.00263 0.00314 0.00577 -0.01540 D73 3.10243 -0.00001 0.00188 -0.00154 0.00033 3.10277 D74 -0.05309 -0.00003 0.00100 -0.00146 -0.00046 -0.05355 D75 -0.01724 0.00023 0.00006 0.00499 0.00505 -0.01219 D76 3.11043 0.00021 -0.00082 0.00508 0.00426 3.11468 D77 -3.09610 -0.00009 -0.00427 0.00158 -0.00270 -3.09881 D78 0.07115 -0.00030 -0.00783 -0.00064 -0.00848 0.06267 D79 0.02232 -0.00029 -0.00241 -0.00515 -0.00756 0.01477 D80 -3.09361 -0.00051 -0.00596 -0.00737 -0.01333 -3.10694 D81 0.00034 0.00001 0.00267 -0.00139 0.00127 0.00161 D82 3.13525 -0.00009 0.00169 -0.00315 -0.00146 3.13379 D83 -3.12708 0.00002 0.00353 -0.00148 0.00204 -3.12504 D84 0.00782 -0.00008 0.00255 -0.00323 -0.00069 0.00714 D85 0.01156 -0.00017 -0.00301 -0.00207 -0.00507 0.00648 D86 -3.14154 -0.00008 -0.00347 0.00032 -0.00315 3.13849 D87 -3.12334 -0.00007 -0.00202 -0.00031 -0.00233 -3.12567 D88 0.00675 0.00002 -0.00248 0.00208 -0.00041 0.00634 D89 -0.00645 0.00011 0.00066 0.00189 0.00255 -0.00390 D90 3.12306 0.00022 0.00109 0.00409 0.00518 3.12824 D91 -3.13656 0.00002 0.00113 -0.00049 0.00064 -3.13592 D92 -0.00705 0.00012 0.00156 0.00171 0.00327 -0.00379 D93 -0.01058 0.00013 0.00204 0.00176 0.00380 -0.00678 D94 3.10551 0.00035 0.00560 0.00396 0.00956 3.11507 D95 -3.14013 0.00002 0.00161 -0.00043 0.00118 -3.13895 D96 -0.02404 0.00024 0.00516 0.00178 0.00694 -0.01710 D97 3.06502 -0.00053 0.04941 -0.01037 0.03903 3.10405 D98 -0.14467 0.00461 0.10079 -0.00544 0.09525 -0.04943 D99 -0.19548 0.00020 -0.00233 0.04685 0.04463 -0.15086 D100 2.87801 0.00534 0.04906 0.05177 0.10084 2.97885 D101 3.07885 0.00259 0.05278 -0.01826 0.03461 3.11346 D102 0.00278 -0.00266 0.00377 -0.02333 -0.01966 -0.01688 D103 3.13256 0.00007 -0.00510 0.00738 0.00228 3.13484 D104 -1.03072 0.00001 -0.00489 0.00617 0.00128 -1.02945 D105 1.01479 0.00012 -0.00558 0.00704 0.00146 1.01625 D106 3.14008 -0.00012 -0.00180 0.00280 0.00100 3.14109 D107 -1.05260 -0.00010 -0.00140 0.00275 0.00135 -1.05125 D108 1.04989 -0.00015 -0.00165 0.00220 0.00055 1.05043 D109 1.04899 -0.00009 -0.00309 0.00328 0.00019 1.04918 D110 3.13949 -0.00007 -0.00269 0.00323 0.00053 3.14002 D111 -1.04121 -0.00011 -0.00295 0.00267 -0.00027 -1.04148 D112 -1.05693 0.00024 0.00027 0.00458 0.00485 -1.05208 D113 1.03357 0.00026 0.00067 0.00453 0.00519 1.03877 D114 3.13606 0.00021 0.00041 0.00397 0.00439 3.14045 Item Value Threshold Converged? Maximum Force 0.009280 0.000450 NO RMS Force 0.001104 0.000300 NO Maximum Displacement 0.318491 0.001800 NO RMS Displacement 0.059316 0.001200 NO Predicted change in Energy=-9.881626D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.049087 -0.142628 -0.049215 2 6 0 0.039080 -0.014801 1.783264 3 6 0 1.190537 -0.328866 2.511577 4 6 0 1.165829 -0.294457 3.900876 5 6 0 -0.000024 0.050934 4.575975 6 6 0 -1.149174 0.359835 3.856882 7 6 0 -1.131620 0.324722 2.467356 8 1 0 -2.032203 0.572397 1.919376 9 1 0 -2.061389 0.630789 4.376161 10 1 0 -0.013240 0.077868 5.659834 11 1 0 2.061869 -0.545756 4.456908 12 1 0 2.090853 -0.628178 1.991829 13 6 0 -1.458286 0.706366 -0.646973 14 6 0 -2.643393 -0.020087 -0.806264 15 6 0 -3.804410 0.612435 -1.234580 16 6 0 -3.799858 1.976691 -1.502716 17 6 0 -2.626849 2.705608 -1.344729 18 6 0 -1.462610 2.075694 -0.920656 19 1 0 -0.553786 2.654939 -0.822072 20 1 0 -2.613640 3.768547 -1.556898 21 1 0 -4.706268 2.469698 -1.835224 22 1 0 -4.714021 0.035711 -1.356873 23 1 0 -2.660754 -1.080142 -0.587398 24 6 0 1.478754 0.892661 -0.571904 25 6 0 2.140461 0.541225 -1.747926 26 6 0 3.197348 1.313341 -2.215785 27 6 0 3.601194 2.441221 -1.509899 28 6 0 2.951187 2.791719 -0.330581 29 6 0 1.896208 2.018925 0.140167 30 1 0 1.412506 2.285978 1.072428 31 1 0 3.271700 3.663480 0.228663 32 1 0 4.427259 3.042939 -1.871931 33 1 0 3.710894 1.028841 -3.127008 34 1 0 1.828249 -0.348237 -2.282882 35 6 0 0.015136 -1.729691 -0.681074 36 6 0 1.060094 -2.628404 -0.322086 37 8 0 0.892612 -3.882660 -0.856088 38 6 0 1.934514 -4.830074 -0.560634 39 6 0 1.563491 -6.140342 -1.223897 40 1 0 2.332780 -6.891251 -1.023780 41 1 0 0.610903 -6.515121 -0.842662 42 1 0 1.475679 -6.019600 -2.306125 43 1 0 2.887648 -4.444710 -0.932638 44 1 0 2.024533 -4.936747 0.523268 45 8 0 2.034128 -2.358800 0.375273 46 1 0 -0.725555 -2.000535 -1.415875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.836959 0.000000 3 C 2.809849 1.398188 0.000000 4 C 4.107722 2.414963 1.389944 0.000000 5 C 4.629499 2.793758 2.413177 1.390780 0.000000 6 C 4.116539 2.419131 2.785390 2.406091 1.390345 7 C 2.818797 1.397783 2.412788 2.777883 2.408681 8 H 2.952691 2.157207 3.398386 3.860723 3.385143 9 H 4.963491 3.398805 3.869449 3.390710 2.150670 10 H 5.713646 3.878031 3.395001 2.150061 1.084274 11 H 4.951661 3.394401 2.142562 1.084072 2.149795 12 H 2.927529 2.151627 1.081802 2.147440 3.392753 13 C 1.830377 2.944188 4.250224 5.345143 5.462171 14 C 2.799570 3.728451 5.079610 6.061568 5.996744 15 C 4.101786 4.926786 6.314209 7.204070 6.967868 16 C 4.628019 5.431496 6.806922 7.682120 7.422787 17 C 4.117212 4.928706 6.217038 7.134505 7.000160 18 C 2.822337 3.733152 4.959972 5.981093 6.037530 19 H 2.964312 3.777139 4.801976 5.827714 6.018838 20 H 4.965935 5.701520 6.914698 7.783295 7.633070 21 H 5.712047 6.464095 7.842126 8.661692 8.312799 22 H 4.942567 5.696927 7.068354 7.894654 7.577643 23 H 2.917502 3.747545 5.000051 5.950180 5.917706 24 C 1.840916 2.905678 3.329122 4.638203 5.421803 25 C 2.779769 4.146597 4.450032 5.792860 6.694310 26 C 4.089672 5.266024 5.391854 6.642712 7.612152 27 C 4.628966 5.437427 5.445816 6.533867 7.464590 28 C 4.136633 4.563470 4.573379 5.533282 6.347900 29 C 2.849566 3.206981 3.410818 4.475278 5.210093 30 H 3.002518 2.772213 2.992963 3.836614 4.389248 31 H 4.994888 5.137740 5.047947 5.795266 6.530987 32 H 5.713013 6.478143 6.407853 7.422967 8.374271 33 H 4.924832 6.219499 6.323702 7.590759 8.605996 34 H 2.863033 4.454868 4.836723 6.219369 7.109560 35 C 1.708557 3.002396 3.679253 4.937434 5.550443 36 C 2.697347 3.507975 3.651649 4.826167 5.682755 37 O 3.917961 4.759729 4.905036 5.964775 6.765890 38 C 5.078242 5.680967 5.500260 6.408414 7.345164 39 C 6.296497 6.992074 6.918535 7.784330 8.626413 40 H 7.190893 7.773423 7.541112 8.314547 9.219174 41 H 6.446229 7.033962 7.060924 7.842560 8.535101 42 H 6.455046 7.405709 7.461637 8.449859 9.294751 43 H 5.229319 5.925754 5.628764 6.599403 7.674262 44 H 5.216676 5.454829 5.087386 5.804865 6.737970 45 O 3.005328 3.384817 3.065302 4.176761 5.252665 46 H 2.433033 3.842173 4.678757 5.895410 6.374730 6 7 8 9 10 6 C 0.000000 7 C 1.390080 0.000000 8 H 2.139825 1.082901 0.000000 9 H 1.084068 2.145154 2.457652 0.000000 10 H 2.149533 3.391700 4.279229 2.479608 0.000000 11 H 3.389827 3.861919 4.944771 4.288594 2.478309 12 H 3.866829 3.393888 4.294906 4.950874 4.287187 13 C 4.527731 3.154585 2.633150 5.059775 6.500692 14 C 4.911411 3.622283 2.855469 5.255464 6.981241 15 C 5.747788 4.575031 3.617977 5.875276 7.886170 16 C 6.194000 5.060629 4.099678 6.276537 8.321426 17 C 5.894314 4.736699 3.944436 6.111727 7.924638 18 C 5.085989 3.828065 3.263453 5.522912 7.028146 19 H 5.245437 4.072363 3.746764 5.778554 6.996328 20 H 6.563002 5.500085 4.757933 6.734367 8.512604 21 H 7.035944 5.990928 4.984716 6.997019 9.160855 22 H 6.324273 5.248033 4.267784 6.344939 8.445904 23 H 4.910197 3.693699 3.067552 5.284264 6.883185 24 C 5.177263 4.046444 4.316928 6.089708 6.459450 25 C 6.501421 5.340598 5.555286 7.427517 7.728392 26 C 7.528526 6.453615 6.707963 8.460139 8.594164 27 C 7.463277 6.534344 6.854750 8.365896 8.369865 28 C 6.345223 5.530265 5.901006 7.207562 7.213729 29 C 5.083394 4.177783 4.548675 5.960968 6.154707 30 H 4.245635 3.502131 3.939505 5.071711 5.287040 31 H 6.604709 5.962238 6.367472 7.405458 7.290067 32 H 8.432968 7.557728 7.886840 9.325217 9.232398 33 H 8.534784 7.432539 7.658818 9.474980 9.590731 34 H 6.860256 5.637238 5.780106 7.773714 8.164520 35 C 5.129793 3.930429 4.031569 5.954784 6.593572 36 C 5.592335 4.615794 4.983130 6.514563 6.652768 37 O 6.661811 5.731043 6.008766 7.514903 7.678775 38 C 7.480557 6.718767 7.146467 8.376170 8.159404 39 C 8.684766 7.917451 8.238328 9.505190 9.409462 40 H 9.408672 8.732718 9.133525 10.249350 9.936958 41 H 8.511674 7.795900 8.052812 9.243446 9.281137 42 H 9.250389 8.356707 8.579891 10.069334 10.141622 43 H 7.894244 7.103658 7.583554 8.856468 8.504679 44 H 7.017063 6.436135 6.982614 7.908034 7.462117 45 O 5.444813 4.647587 5.245114 6.458948 6.168926 46 H 5.792474 4.544357 4.410352 6.500461 7.408968 11 12 13 14 15 11 H 0.000000 12 H 2.466627 0.000000 13 C 6.325259 4.619596 0.000000 14 C 7.079322 5.532828 1.399138 0.000000 15 C 8.255160 6.833956 2.420414 1.389784 0.000000 16 C 8.731535 7.327869 2.798032 2.410307 1.390364 17 C 8.137225 6.671091 2.418547 2.778422 2.404195 18 C 6.943497 5.331097 1.396417 2.408242 2.779155 19 H 6.704755 5.068630 2.155393 3.394477 3.861158 20 H 8.754397 7.352340 3.397022 3.862393 3.388637 21 H 9.720677 8.393094 3.882096 3.393116 2.150243 22 H 8.947113 7.613203 3.399051 2.143311 1.083955 23 H 6.930639 5.425353 2.154319 1.082553 2.142804 24 C 5.262890 3.043081 2.943899 4.228490 5.331931 25 C 6.299815 3.918639 3.767007 4.907857 5.967418 26 C 7.019287 4.764225 4.950204 6.154595 7.104833 27 C 6.847944 4.895349 5.417813 6.748926 7.633035 28 C 5.903361 4.222494 4.887970 6.279478 7.155737 29 C 5.023871 3.236309 3.687144 5.065696 6.030355 30 H 4.460392 3.130137 3.700399 5.029685 5.944681 31 H 6.087645 4.787639 5.646595 7.044720 7.843551 32 H 7.650360 5.819324 6.449785 7.778939 8.606622 33 H 7.919243 5.618962 5.742385 6.845661 7.761087 34 H 6.746730 4.291909 3.819646 4.720558 5.809361 35 C 5.655942 3.558980 2.847193 3.163257 4.514516 36 C 5.308461 3.227626 4.191478 4.555609 5.916003 37 O 6.382007 4.487545 5.160388 5.236916 6.512384 38 C 6.599040 4.918886 6.493899 6.644814 7.937907 39 C 7.988699 6.403355 7.506090 7.438402 8.626383 40 H 8.389078 6.955466 8.499291 8.486608 9.696125 41 H 8.113202 6.699305 7.514633 7.264795 8.393489 42 H 8.720390 6.922303 7.523268 7.430377 8.544674 43 H 6.703056 4.873737 6.745542 7.084186 8.393422 44 H 5.895398 4.552454 6.733811 6.908744 8.237720 45 O 4.466278 2.368865 4.757855 5.361419 6.745991 46 H 6.661508 4.629034 2.907819 2.823456 4.042255 16 17 18 19 20 16 C 0.000000 17 C 1.390046 0.000000 18 C 2.410669 1.389994 0.000000 19 H 3.385304 2.138534 1.082223 0.000000 20 H 2.149604 1.083988 2.143694 2.454199 0.000000 21 H 1.084065 2.149470 3.393080 4.278306 2.478622 22 H 2.150434 3.388920 3.863093 4.945091 4.287852 23 H 3.388155 3.860907 3.392036 4.294790 4.944890 24 C 5.468572 4.554121 3.189486 2.701745 5.097904 25 C 6.116214 5.251130 4.002635 3.547387 5.749224 26 C 7.064658 6.051315 4.896300 4.220584 6.342693 27 C 7.415620 6.235840 5.111059 4.216947 6.355169 28 C 6.900346 5.670132 4.510264 3.541907 5.781466 29 C 5.928408 4.809833 3.522815 2.707931 5.126396 30 H 5.822006 4.726005 3.504696 2.755280 5.032019 31 H 7.473277 6.179480 5.124031 4.093354 6.151138 32 H 8.304135 7.081820 6.044092 5.105248 7.085197 33 H 7.742619 6.793751 5.720930 5.113161 7.069015 34 H 6.139180 5.482152 4.308230 4.102087 6.099618 35 C 5.382057 5.205035 4.089264 4.423633 6.156959 36 C 6.798524 6.564376 5.371300 5.546920 7.479443 37 O 7.534547 7.485362 6.407279 6.695777 8.445467 38 C 8.950006 8.843492 7.704525 7.892111 9.778269 39 C 9.732908 9.788993 8.760850 9.055457 10.758504 40 H 10.792545 10.807434 9.737644 9.975104 11.763612 41 H 9.591734 9.785548 8.837853 9.243751 10.801002 42 H 9.613399 9.689390 8.722778 9.031544 10.634458 43 H 9.288817 9.039167 7.838403 7.890546 9.905124 44 H 9.264112 9.139494 7.963631 8.129660 10.080768 45 O 7.507245 7.094459 5.794079 5.767887 7.929654 46 H 5.027644 5.076195 4.171826 4.696333 6.071825 21 22 23 24 25 21 H 0.000000 22 H 2.480559 0.000000 23 H 4.282822 2.460309 0.000000 24 C 6.506729 6.300873 4.585599 0.000000 25 C 7.113671 6.884212 5.198780 1.394414 0.000000 26 C 7.996820 8.059766 6.534353 2.415136 1.389988 27 C 8.313878 8.657522 7.243135 2.789735 2.408398 28 C 7.810522 8.210010 6.822839 2.415102 2.780444 29 C 6.906378 7.061826 5.558729 1.396347 2.410011 30 H 6.776989 6.964160 5.538703 2.156281 3.395361 31 H 8.326628 8.913270 7.639498 3.396028 3.864594 32 H 9.151572 9.636996 8.299985 3.873945 3.391666 33 H 8.636747 8.665961 7.176024 3.395519 2.146135 34 H 7.130292 6.618625 4.854018 2.142293 1.083881 35 C 6.423284 5.092962 2.755191 3.005133 3.288196 36 C 7.844181 6.442724 4.038839 3.554657 3.639610 37 O 8.524002 6.858480 4.533510 4.819545 4.682228 38 C 9.950439 8.277251 5.931206 5.740866 5.504810 39 C 10.668477 8.807296 6.622311 7.063668 6.726875 40 H 11.740273 9.886918 7.674295 7.843649 7.470145 41 H 10.487348 8.457696 6.348850 7.463358 7.276749 42 H 10.512203 8.710928 6.668010 7.126492 6.618002 43 H 10.309766 8.833998 6.498021 5.531965 5.107106 44 H 10.282101 8.583028 6.169189 5.956448 5.931268 45 O 8.581004 7.366921 4.960204 3.431848 3.595752 46 H 6.000409 4.478575 2.297496 3.733878 3.845107 26 27 28 29 30 26 C 0.000000 27 C 1.390496 0.000000 28 C 2.408359 1.391456 0.000000 29 C 2.782324 2.409986 1.389890 0.000000 30 H 3.865751 3.388638 2.142836 1.083695 0.000000 31 H 3.391756 2.150600 1.084182 2.145781 2.462937 32 H 2.149983 1.084212 2.148875 3.391661 4.281469 33 H 1.083973 2.149859 3.391887 3.866237 4.949570 34 H 2.154014 3.394394 3.864168 3.388103 4.286028 35 C 4.662816 5.562667 5.402442 4.273756 4.599239 36 C 4.867372 5.793892 5.740561 4.744516 5.120548 37 O 5.844571 6.910525 7.004371 6.068643 6.483946 38 C 6.486588 7.520017 7.692742 6.884866 7.319671 39 C 7.694851 8.824809 9.083250 8.279192 8.734917 40 H 8.335687 9.430812 9.727428 8.996477 9.458462 41 H 8.358229 9.465892 9.610225 8.686075 9.042647 42 H 7.532884 8.759982 9.149822 8.413030 8.966674 43 H 5.907414 6.946828 7.261709 6.626647 7.176245 44 H 6.923981 7.813708 7.830513 6.967396 7.269382 45 O 4.642336 5.389784 5.278927 4.386203 4.737763 46 H 5.197192 6.201515 6.136936 5.044895 5.397883 31 32 33 34 35 31 H 0.000000 32 H 2.476466 0.000000 33 H 4.288910 2.478909 0.000000 34 H 4.948261 4.292297 2.480574 0.000000 35 C 6.365464 6.607796 5.220222 2.785961 0.000000 36 C 6.691961 6.775246 5.316932 3.103860 1.424253 37 O 7.986300 7.841530 6.101035 3.924704 2.331495 38 C 8.634323 8.361676 6.638425 4.802531 3.648411 39 C 10.056980 9.641254 7.722069 5.894068 4.705944 40 H 10.670170 10.187950 8.309670 6.682134 5.668388 41 H 10.575042 10.343137 8.469920 6.448769 4.825080 42 H 10.169213 9.540963 7.439795 5.682360 4.814281 43 H 8.199931 7.701790 5.954221 4.441462 3.960549 44 H 8.695179 8.670955 7.194204 5.382140 3.971565 45 O 6.149874 6.321059 5.153021 3.339243 2.363890 46 H 7.124860 7.224688 5.638012 3.162863 1.077920 36 37 38 39 40 36 C 0.000000 37 O 1.373450 0.000000 38 C 2.380938 1.438905 0.000000 39 C 3.660653 2.383798 1.514721 0.000000 40 H 4.503772 3.339734 2.149783 1.093488 0.000000 41 H 3.947067 2.647526 2.161219 1.092347 1.771761 42 H 3.950865 2.647469 2.161537 1.092477 1.771667 43 H 2.647961 2.074110 1.093324 2.171035 2.510328 44 H 2.640684 2.072430 1.092852 2.171125 2.511664 45 O 1.227899 2.267478 2.644436 4.132663 4.752857 46 H 2.186124 2.544449 3.976645 4.734406 5.781545 41 42 43 44 45 41 H 0.000000 42 H 1.770622 0.000000 43 H 3.078679 2.521984 0.000000 44 H 2.520987 3.078843 1.762592 0.000000 45 O 4.558940 4.572004 2.605791 2.582209 0.000000 46 H 4.743014 4.668069 4.388935 4.465938 3.309443 46 46 H 0.000000 Stoichiometry C22H21O2P Framework group C1[X(C22H21O2P)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.224887 -0.081616 -0.214866 2 6 0 -0.403916 -0.894009 1.422933 3 6 0 0.395109 -0.486771 2.495615 4 6 0 0.306180 -1.142981 3.717672 5 6 0 -0.574639 -2.206463 3.883300 6 6 0 -1.368339 -2.618496 2.818721 7 6 0 -1.282185 -1.967986 1.593267 8 1 0 -1.909645 -2.295777 0.773803 9 1 0 -2.057848 -3.446105 2.940560 10 1 0 -0.641214 -2.713705 4.839294 11 1 0 0.934394 -0.824037 4.541585 12 1 0 1.103904 0.319600 2.362685 13 6 0 -1.667801 -0.591657 -1.218925 14 6 0 -1.587382 -1.743469 -2.009146 15 6 0 -2.681029 -2.160664 -2.758402 16 6 0 -3.869057 -1.439198 -2.723959 17 6 0 -3.957351 -0.295008 -1.939572 18 6 0 -2.864321 0.127789 -1.192169 19 1 0 -2.944667 1.031758 -0.602601 20 1 0 -4.878281 0.276069 -1.911479 21 1 0 -4.722226 -1.766136 -3.307406 22 1 0 -2.602472 -3.053014 -3.368728 23 1 0 -0.671188 -2.319630 -2.032535 24 6 0 -0.437454 1.712414 0.139033 25 6 0 0.225864 2.620741 -0.685188 26 6 0 0.065519 3.988163 -0.494104 27 6 0 -0.757751 4.456868 0.523747 28 6 0 -1.414793 3.555582 1.355690 29 6 0 -1.253043 2.187977 1.167838 30 1 0 -1.749303 1.494327 1.836395 31 1 0 -2.047596 3.917885 2.158029 32 1 0 -0.881645 5.523167 0.675967 33 1 0 0.590599 4.687314 -1.134789 34 1 0 0.877353 2.245739 -1.466042 35 6 0 1.175424 -0.499927 -1.099916 36 6 0 2.450220 -0.254963 -0.513924 37 8 0 3.491172 -0.677446 -1.304046 38 6 0 4.809471 -0.426145 -0.785025 39 6 0 5.807239 -0.968776 -1.787218 40 1 0 6.826384 -0.797064 -1.430043 41 1 0 5.670828 -2.042886 -1.931795 42 1 0 5.695903 -0.475892 -2.755813 43 1 0 4.936526 0.648647 -0.629981 44 1 0 4.909432 -0.912011 0.188765 45 8 0 2.652846 0.283693 0.570755 46 1 0 1.086113 -0.842116 -2.118170 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2109508 0.1583180 0.1535207 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 859 symmetry adapted cartesian basis functions of A symmetry. There are 809 symmetry adapted basis functions of A symmetry. 809 basis functions, 1232 primitive gaussians, 859 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2272.5782877156 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.02D-06 NBF= 809 NBsUse= 804 1.00D-06 EigRej= 8.68D-07 NBFU= 804 Initial guess from the checkpoint file: "/scratch/webmo-13362/124567/Gau-8359.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999806 0.009237 0.001045 -0.017351 Ang= 2.26 deg. ExpMin= 3.48D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1343.09585589 A.U. after 13 cycles NFock= 13 Conv=0.51D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000301166 0.001534556 0.000254287 2 6 -0.001358989 -0.000254054 -0.000756542 3 6 0.001450157 -0.000369705 0.000335418 4 6 0.000450173 -0.000228452 0.000158922 5 6 -0.000201212 0.000066406 0.000777930 6 6 -0.000319991 0.000114915 0.000515039 7 6 -0.000169090 0.000927777 -0.000789745 8 1 0.000275160 -0.000188789 0.000273501 9 1 0.000237713 -0.000097375 -0.000215990 10 1 -0.000050567 -0.000016178 -0.000344055 11 1 -0.000261285 0.000099923 -0.000249831 12 1 -0.000471730 0.000212650 0.000215376 13 6 0.000090412 -0.000886391 0.000278836 14 6 -0.000145857 -0.000565546 0.000611766 15 6 -0.000450650 -0.000609977 -0.000017009 16 6 -0.000386043 0.000657857 -0.000200760 17 6 -0.000338281 0.000873108 -0.000269647 18 6 0.000977646 0.000015482 -0.000601895 19 1 -0.000200076 -0.000105215 0.000254579 20 1 0.000029562 -0.000377180 0.000043316 21 1 0.000284743 -0.000207385 0.000067771 22 1 0.000285291 0.000189719 0.000083410 23 1 0.000218209 0.000240442 -0.000129959 24 6 -0.001222895 -0.001895711 -0.000354938 25 6 -0.000241221 -0.000141897 -0.000564252 26 6 0.000026307 -0.000349389 -0.000432504 27 6 0.000488070 0.000682670 0.000001590 28 6 0.000556247 0.000757233 0.000202847 29 6 -0.000360328 -0.000237848 0.001228823 30 1 -0.000094397 0.000088350 -0.000485956 31 1 -0.000136427 -0.000326558 -0.000161016 32 1 -0.000212099 -0.000288475 0.000096437 33 1 -0.000208451 0.000049349 0.000281407 34 1 0.000116977 0.000221785 0.000019628 35 6 0.004466662 -0.001748510 0.000279357 36 6 -0.005316935 0.000475629 -0.004873356 37 8 0.000822044 0.000267590 0.000018075 38 6 -0.000417736 0.000924763 0.000305114 39 6 -0.000126599 -0.000376604 -0.000299654 40 1 -0.000232859 0.000328856 -0.000007325 41 1 0.000254650 0.000095629 -0.000141716 42 1 -0.000015089 -0.000091013 0.000310181 43 1 -0.000395050 -0.000206314 0.000221848 44 1 0.000119700 -0.000115218 -0.000532870 45 8 0.002883036 0.000684452 0.003417487 46 1 -0.001000064 0.000174646 0.001176075 ------------------------------------------------------------------- Cartesian Forces: Max 0.005316935 RMS 0.000962913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004378177 RMS 0.000513849 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 DE= -1.13D-03 DEPred=-9.88D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.18D-01 DXNew= 9.8326D-01 6.5364D-01 Trust test= 1.15D+00 RLast= 2.18D-01 DXMaxT set to 6.54D-01 ITU= 1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00319 0.00337 0.01198 0.01225 0.01390 Eigenvalues --- 0.01499 0.01838 0.02030 0.02146 0.02163 Eigenvalues --- 0.02177 0.02319 0.02809 0.02817 0.02819 Eigenvalues --- 0.02824 0.02827 0.02830 0.02831 0.02833 Eigenvalues --- 0.02842 0.02845 0.02846 0.02848 0.02857 Eigenvalues --- 0.02859 0.02859 0.02860 0.02861 0.02862 Eigenvalues --- 0.02864 0.02865 0.02866 0.02868 0.02869 Eigenvalues --- 0.02873 0.05268 0.05506 0.05586 0.05616 Eigenvalues --- 0.05843 0.06693 0.07134 0.08432 0.11328 Eigenvalues --- 0.13655 0.15724 0.15885 0.15942 0.15992 Eigenvalues --- 0.15997 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16022 0.16027 Eigenvalues --- 0.16377 0.17292 0.19847 0.21973 0.21993 Eigenvalues --- 0.22000 0.22000 0.22003 0.22014 0.22081 Eigenvalues --- 0.23431 0.23455 0.23548 0.23982 0.24715 Eigenvalues --- 0.24951 0.25014 0.25611 0.26052 0.26225 Eigenvalues --- 0.26471 0.26568 0.29060 0.29325 0.31751 Eigenvalues --- 0.31923 0.32118 0.32137 0.32348 0.33210 Eigenvalues --- 0.33219 0.33231 0.33248 0.33256 0.33264 Eigenvalues --- 0.33273 0.33278 0.33291 0.33309 0.33318 Eigenvalues --- 0.33323 0.33355 0.33428 0.33449 0.35518 Eigenvalues --- 0.43222 0.50324 0.50378 0.50395 0.50399 Eigenvalues --- 0.50508 0.50569 0.50810 0.53859 0.56054 Eigenvalues --- 0.56100 0.56115 0.56469 0.56514 0.56631 Eigenvalues --- 0.56673 0.56691 0.56865 0.56917 0.56978 Eigenvalues --- 0.58568 0.99508 RFO step: Lambda=-6.81730489D-04 EMin= 3.19321150D-03 Quartic linear search produced a step of 0.27307. Iteration 1 RMS(Cart)= 0.08052536 RMS(Int)= 0.00142645 Iteration 2 RMS(Cart)= 0.00249386 RMS(Int)= 0.00006741 Iteration 3 RMS(Cart)= 0.00000219 RMS(Int)= 0.00006740 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006740 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.47135 -0.00006 -0.00133 0.00253 0.00120 3.47255 R2 3.45891 -0.00070 -0.00111 -0.00460 -0.00571 3.45321 R3 3.47883 -0.00176 -0.00212 -0.01219 -0.01431 3.46452 R4 3.22871 -0.00036 0.00122 0.00266 0.00388 3.23259 R5 2.64219 0.00111 0.00021 0.00358 0.00379 2.64599 R6 2.64143 0.00003 -0.00047 -0.00051 -0.00098 2.64044 R7 2.62661 0.00020 -0.00013 -0.00010 -0.00023 2.62638 R8 2.04431 -0.00055 -0.00024 -0.00181 -0.00205 2.04226 R9 2.62819 0.00046 -0.00001 0.00032 0.00030 2.62849 R10 2.04860 -0.00037 -0.00051 -0.00092 -0.00143 2.04717 R11 2.62737 0.00017 -0.00002 -0.00067 -0.00069 2.62669 R12 2.04898 -0.00034 -0.00052 -0.00092 -0.00145 2.04754 R13 2.62687 0.00044 -0.00001 0.00051 0.00050 2.62737 R14 2.04859 -0.00033 -0.00050 -0.00079 -0.00129 2.04731 R15 2.04639 -0.00041 -0.00051 -0.00139 -0.00190 2.04448 R16 2.64399 0.00003 -0.00062 -0.00041 -0.00103 2.64296 R17 2.63885 0.00029 0.00010 -0.00060 -0.00050 2.63835 R18 2.62631 0.00024 0.00010 -0.00062 -0.00052 2.62579 R19 2.04573 -0.00026 -0.00045 -0.00053 -0.00098 2.04475 R20 2.62741 0.00069 0.00017 0.00118 0.00134 2.62875 R21 2.04838 -0.00035 -0.00048 -0.00092 -0.00140 2.04697 R22 2.62681 0.00024 0.00001 -0.00072 -0.00071 2.62609 R23 2.04859 -0.00035 -0.00049 -0.00098 -0.00147 2.04712 R24 2.62671 0.00057 0.00023 0.00122 0.00145 2.62816 R25 2.04844 -0.00038 -0.00051 -0.00104 -0.00156 2.04688 R26 2.04510 -0.00020 -0.00050 -0.00061 -0.00111 2.04399 R27 2.63506 0.00026 -0.00013 -0.00043 -0.00056 2.63450 R28 2.63871 0.00047 0.00032 -0.00049 -0.00016 2.63855 R29 2.62670 0.00010 -0.00022 -0.00088 -0.00110 2.62560 R30 2.04824 -0.00022 -0.00080 -0.00064 -0.00144 2.04680 R31 2.62766 0.00060 0.00021 0.00074 0.00094 2.62860 R32 2.04841 -0.00035 -0.00049 -0.00089 -0.00138 2.04703 R33 2.62947 0.00019 -0.00017 -0.00042 -0.00059 2.62888 R34 2.04886 -0.00035 -0.00051 -0.00096 -0.00146 2.04740 R35 2.62651 0.00059 0.00026 0.00085 0.00111 2.62762 R36 2.04881 -0.00039 -0.00053 -0.00114 -0.00167 2.04713 R37 2.04789 -0.00035 -0.00056 -0.00108 -0.00164 2.04625 R38 2.69145 -0.00343 -0.00127 -0.01035 -0.01161 2.67983 R39 2.03697 -0.00016 0.00006 -0.00132 -0.00125 2.03572 R40 2.59544 -0.00071 -0.00052 -0.00430 -0.00482 2.59062 R41 2.32039 0.00438 0.00167 0.00694 0.00862 2.32901 R42 2.71914 -0.00099 -0.00100 -0.00192 -0.00291 2.71622 R43 2.86241 0.00013 0.00054 0.00080 0.00134 2.86374 R44 2.06608 -0.00049 -0.00055 -0.00142 -0.00197 2.06411 R45 2.06519 -0.00051 -0.00070 -0.00174 -0.00244 2.06275 R46 2.06639 -0.00039 -0.00045 -0.00110 -0.00154 2.06485 R47 2.06424 -0.00030 -0.00045 -0.00079 -0.00124 2.06300 R48 2.06448 -0.00032 -0.00056 -0.00096 -0.00152 2.06296 A1 1.86400 -0.00042 0.00064 -0.00571 -0.00503 1.85896 A2 1.82176 0.00006 0.00254 0.00247 0.00503 1.82679 A3 2.01911 0.00111 -0.00150 0.01916 0.01769 2.03680 A4 1.86083 0.00054 -0.00077 0.00513 0.00429 1.86512 A5 1.86891 -0.00051 -0.00042 -0.01026 -0.01068 1.85822 A6 2.01841 -0.00079 -0.00040 -0.01116 -0.01163 2.00678 A7 2.09383 0.00044 0.00096 -0.00163 -0.00071 2.09312 A8 2.10561 -0.00031 -0.00079 0.00352 0.00269 2.10830 A9 2.08217 -0.00013 -0.00010 -0.00107 -0.00121 2.08095 A10 2.09492 -0.00008 0.00025 -0.00057 -0.00032 2.09460 A11 2.09124 -0.00002 0.00032 -0.00182 -0.00151 2.08973 A12 2.09655 0.00010 -0.00055 0.00241 0.00186 2.09841 A13 2.10161 0.00008 -0.00012 0.00121 0.00107 2.10268 A14 2.08546 -0.00011 0.00004 -0.00119 -0.00114 2.08431 A15 2.09609 0.00003 0.00009 0.00000 0.00009 2.09618 A16 2.09090 -0.00007 -0.00024 -0.00100 -0.00125 2.08965 A17 2.09626 0.00009 0.00019 0.00103 0.00122 2.09748 A18 2.09603 -0.00002 0.00005 -0.00003 0.00002 2.09605 A19 2.09549 0.00013 0.00037 0.00087 0.00123 2.09673 A20 2.09819 0.00000 0.00000 0.00013 0.00013 2.09832 A21 2.08950 -0.00013 -0.00037 -0.00100 -0.00136 2.08814 A22 2.10126 0.00007 -0.00014 0.00063 0.00049 2.10174 A23 2.09952 0.00004 0.00029 0.00090 0.00118 2.10070 A24 2.08237 -0.00011 -0.00013 -0.00150 -0.00163 2.08074 A25 2.08737 -0.00014 -0.00032 -0.00124 -0.00156 2.08581 A26 2.11928 -0.00014 0.00015 0.00044 0.00058 2.11986 A27 2.07625 0.00028 0.00018 0.00093 0.00111 2.07736 A28 2.10178 -0.00014 -0.00019 -0.00062 -0.00081 2.10097 A29 2.09323 -0.00012 -0.00081 0.00005 -0.00076 2.09247 A30 2.08814 0.00026 0.00100 0.00059 0.00159 2.08973 A31 2.09818 0.00002 0.00017 0.00016 0.00033 2.09851 A32 2.08708 -0.00002 -0.00002 0.00003 0.00001 2.08709 A33 2.09793 0.00000 -0.00015 -0.00019 -0.00034 2.09759 A34 2.08907 0.00006 0.00004 0.00035 0.00039 2.08946 A35 2.09746 -0.00007 -0.00008 -0.00070 -0.00077 2.09669 A36 2.09666 0.00002 0.00004 0.00035 0.00038 2.09704 A37 2.09884 -0.00016 -0.00036 -0.00069 -0.00105 2.09779 A38 2.09698 0.00011 0.00009 0.00052 0.00061 2.09759 A39 2.08735 0.00005 0.00027 0.00017 0.00044 2.08779 A40 2.10224 -0.00006 0.00016 -0.00012 0.00004 2.10227 A41 2.09948 -0.00003 -0.00015 -0.00091 -0.00107 2.09841 A42 2.08130 0.00009 0.00002 0.00111 0.00112 2.08242 A43 2.05585 0.00077 0.00116 0.00614 0.00730 2.06315 A44 2.14241 -0.00089 -0.00098 -0.00796 -0.00894 2.13346 A45 2.08461 0.00012 -0.00021 0.00175 0.00154 2.08614 A46 2.09983 -0.00017 -0.00018 -0.00164 -0.00182 2.09801 A47 2.07875 0.00019 0.00058 0.00141 0.00199 2.08074 A48 2.10452 -0.00002 -0.00041 0.00022 -0.00019 2.10433 A49 2.09501 0.00020 0.00047 0.00093 0.00140 2.09641 A50 2.09138 -0.00016 -0.00047 -0.00074 -0.00121 2.09017 A51 2.09676 -0.00004 -0.00001 -0.00020 -0.00020 2.09655 A52 2.09313 -0.00001 -0.00013 0.00021 0.00008 2.09321 A53 2.09663 -0.00008 -0.00012 -0.00081 -0.00093 2.09570 A54 2.09339 0.00009 0.00025 0.00060 0.00086 2.09424 A55 2.09622 -0.00015 -0.00032 -0.00076 -0.00109 2.09513 A56 2.09627 0.00012 0.00020 0.00057 0.00077 2.09704 A57 2.09066 0.00003 0.00013 0.00020 0.00033 2.09098 A58 2.09748 0.00000 0.00040 -0.00044 -0.00005 2.09743 A59 2.09904 -0.00004 0.00009 -0.00065 -0.00056 2.09848 A60 2.08649 0.00003 -0.00046 0.00117 0.00070 2.08720 A61 2.06956 0.00211 0.00586 0.01015 0.01550 2.08506 A62 2.09342 -0.00174 -0.00448 -0.00866 -0.01365 2.07977 A63 2.11463 -0.00035 -0.00119 0.00408 0.00240 2.11704 A64 1.97010 -0.00091 -0.00040 0.00145 0.00090 1.97100 A65 2.19765 0.00042 0.00375 -0.00217 0.00142 2.19907 A66 2.11537 0.00049 -0.00281 0.00069 -0.00226 2.11311 A67 2.01879 0.00063 0.00048 0.00366 0.00414 2.02292 A68 1.87788 -0.00022 0.00066 -0.00069 -0.00003 1.87785 A69 1.90637 0.00008 0.00014 -0.00031 -0.00017 1.90620 A70 1.90452 0.00023 0.00075 0.00200 0.00276 1.90728 A71 1.94921 0.00003 -0.00062 -0.00042 -0.00104 1.94816 A72 1.94984 -0.00006 -0.00050 -0.00065 -0.00116 1.94868 A73 1.87555 -0.00005 -0.00038 0.00014 -0.00024 1.87531 A74 1.91937 -0.00016 0.00014 -0.00097 -0.00083 1.91854 A75 1.93646 0.00004 0.00003 0.00006 0.00008 1.93654 A76 1.93677 0.00011 -0.00002 0.00089 0.00087 1.93763 A77 1.89023 0.00004 -0.00001 -0.00010 -0.00011 1.89012 A78 1.88992 0.00003 0.00004 0.00036 0.00040 1.89032 A79 1.88973 -0.00007 -0.00018 -0.00024 -0.00042 1.88932 D1 -2.91502 -0.00036 0.00286 -0.07063 -0.06776 -2.98278 D2 0.28731 -0.00055 0.00157 -0.08635 -0.08478 0.20252 D3 -0.94816 0.00011 0.00335 -0.06611 -0.06282 -1.01098 D4 2.25417 -0.00008 0.00205 -0.08183 -0.07985 2.17432 D5 1.29025 -0.00009 0.00385 -0.06526 -0.06136 1.22890 D6 -1.79061 -0.00028 0.00255 -0.08098 -0.07838 -1.86899 D7 -1.57361 0.00002 0.00108 0.06392 0.06499 -1.50862 D8 1.54211 0.00011 0.00162 0.07004 0.07164 1.61375 D9 2.76964 -0.00011 -0.00174 0.06137 0.05962 2.82927 D10 -0.39783 -0.00002 -0.00120 0.06749 0.06628 -0.33155 D11 0.59935 0.00080 -0.00058 0.07758 0.07704 0.67639 D12 -2.56812 0.00089 -0.00004 0.08370 0.08369 -2.48443 D13 2.62629 0.00057 0.00377 0.03974 0.04347 2.66976 D14 -0.54288 0.00056 0.00245 0.03688 0.03929 -0.50360 D15 -1.68777 0.00035 0.00527 0.03648 0.04176 -1.64601 D16 1.42624 0.00033 0.00395 0.03362 0.03758 1.46382 D17 0.38745 -0.00038 0.00395 0.02041 0.02438 0.41183 D18 -2.78172 -0.00040 0.00263 0.01755 0.02020 -2.76153 D19 -1.02491 -0.00029 0.01512 -0.04153 -0.02653 -1.05144 D20 2.22858 -0.00050 0.01338 -0.09756 -0.08407 2.14451 D21 -3.10013 -0.00007 0.01553 -0.03872 -0.02323 -3.12335 D22 0.15337 -0.00028 0.01380 -0.09475 -0.08077 0.07260 D23 1.11229 0.00008 0.01705 -0.03105 -0.01418 1.09812 D24 -1.91740 -0.00013 0.01532 -0.08708 -0.07172 -1.98912 D25 -3.08787 -0.00004 0.00039 -0.00466 -0.00424 -3.09211 D26 0.02064 -0.00006 0.00087 -0.00399 -0.00311 0.01753 D27 -0.00619 0.00014 0.00164 0.01101 0.01265 0.00646 D28 3.10231 0.00012 0.00212 0.01168 0.01379 3.11610 D29 3.08965 0.00006 -0.00025 0.00525 0.00501 3.09466 D30 -0.06211 0.00016 0.00152 0.00893 0.01046 -0.05165 D31 0.00839 -0.00014 -0.00157 -0.01035 -0.01191 -0.00352 D32 3.13981 -0.00004 0.00020 -0.00667 -0.00646 3.13335 D33 0.00034 -0.00005 -0.00104 -0.00466 -0.00570 -0.00536 D34 3.13478 -0.00003 -0.00029 -0.00069 -0.00098 3.13380 D35 -3.10807 -0.00003 -0.00153 -0.00525 -0.00678 -3.11484 D36 0.02638 -0.00001 -0.00078 -0.00128 -0.00206 0.02432 D37 0.00340 -0.00003 0.00033 -0.00250 -0.00217 0.00123 D38 -3.13973 -0.00001 0.00032 0.00055 0.00088 -3.13886 D39 -3.13100 -0.00005 -0.00042 -0.00649 -0.00691 -3.13791 D40 0.00906 -0.00003 -0.00043 -0.00344 -0.00387 0.00519 D41 -0.00121 0.00003 -0.00025 0.00319 0.00295 0.00174 D42 -3.14066 0.00001 -0.00047 0.00310 0.00263 -3.13803 D43 -3.14126 0.00001 -0.00024 0.00014 -0.00009 -3.14136 D44 0.00247 -0.00001 -0.00046 0.00005 -0.00041 0.00206 D45 -0.00472 0.00006 0.00088 0.00327 0.00415 -0.00057 D46 -3.13624 -0.00004 -0.00088 -0.00038 -0.00125 -3.13749 D47 3.13474 0.00007 0.00110 0.00337 0.00447 3.13921 D48 0.00322 -0.00003 -0.00066 -0.00029 -0.00094 0.00228 D49 3.12008 0.00008 0.00114 0.00579 0.00693 3.12700 D50 -0.01276 0.00001 0.00027 0.00246 0.00274 -0.01002 D51 0.00372 0.00000 0.00061 -0.00017 0.00045 0.00417 D52 -3.12912 -0.00007 -0.00026 -0.00349 -0.00375 -3.13286 D53 -3.11599 -0.00010 -0.00126 -0.00711 -0.00837 -3.12436 D54 0.04522 -0.00018 -0.00282 -0.01134 -0.01417 0.03106 D55 -0.00011 -0.00001 -0.00073 -0.00107 -0.00179 -0.00190 D56 -3.12209 -0.00010 -0.00229 -0.00529 -0.00758 -3.12967 D57 -0.00554 0.00002 -0.00007 0.00128 0.00121 -0.00434 D58 3.13765 0.00000 -0.00016 0.00025 0.00009 3.13774 D59 3.12732 0.00009 0.00078 0.00459 0.00538 3.13270 D60 -0.01267 0.00007 0.00070 0.00356 0.00426 -0.00841 D61 0.00369 -0.00002 -0.00036 -0.00115 -0.00151 0.00218 D62 -3.13985 -0.00003 -0.00020 -0.00128 -0.00148 -3.14133 D63 -3.13951 0.00000 -0.00028 -0.00011 -0.00039 -3.13990 D64 0.00013 -0.00001 -0.00012 -0.00024 -0.00036 -0.00023 D65 -0.00008 0.00001 0.00025 -0.00008 0.00017 0.00008 D66 3.13577 0.00001 0.00053 0.00031 0.00084 3.13661 D67 -3.13973 0.00002 0.00009 0.00005 0.00014 -3.13959 D68 -0.00388 0.00002 0.00037 0.00044 0.00081 -0.00307 D69 -0.00170 0.00001 0.00030 0.00120 0.00150 -0.00021 D70 3.12048 0.00010 0.00185 0.00536 0.00721 3.12769 D71 -3.13758 0.00001 0.00003 0.00080 0.00083 -3.13676 D72 -0.01540 0.00009 0.00157 0.00497 0.00654 -0.00886 D73 3.10277 0.00004 0.00009 0.00111 0.00118 3.10394 D74 -0.05355 0.00002 -0.00012 0.00016 0.00002 -0.05353 D75 -0.01219 0.00008 0.00138 0.00403 0.00542 -0.00677 D76 3.11468 0.00005 0.00116 0.00309 0.00426 3.11894 D77 -3.09881 -0.00008 -0.00074 -0.00071 -0.00147 -3.10027 D78 0.06267 -0.00018 -0.00231 -0.00578 -0.00812 0.05455 D79 0.01477 -0.00009 -0.00206 -0.00355 -0.00562 0.00915 D80 -3.10694 -0.00019 -0.00364 -0.00863 -0.01226 -3.11921 D81 0.00161 -0.00001 0.00035 -0.00143 -0.00109 0.00052 D82 3.13379 -0.00003 -0.00040 -0.00262 -0.00302 3.13077 D83 -3.12504 0.00001 0.00056 -0.00049 0.00006 -3.12498 D84 0.00714 0.00000 -0.00019 -0.00167 -0.00187 0.00527 D85 0.00648 -0.00005 -0.00139 -0.00169 -0.00307 0.00341 D86 3.13849 -0.00004 -0.00086 -0.00102 -0.00188 3.13662 D87 -3.12567 -0.00003 -0.00064 -0.00049 -0.00113 -3.12680 D88 0.00634 -0.00002 -0.00011 0.00018 0.00007 0.00641 D89 -0.00390 0.00004 0.00070 0.00217 0.00286 -0.00103 D90 3.12824 0.00006 0.00141 0.00297 0.00438 3.13261 D91 -3.13592 0.00003 0.00017 0.00150 0.00168 -3.13425 D92 -0.00379 0.00005 0.00089 0.00230 0.00319 -0.00060 D93 -0.00678 0.00003 0.00104 0.00048 0.00151 -0.00527 D94 3.11507 0.00014 0.00261 0.00550 0.00810 3.12317 D95 -3.13895 0.00001 0.00032 -0.00032 0.00000 -3.13895 D96 -0.01710 0.00012 0.00189 0.00470 0.00659 -0.01051 D97 3.10405 0.00046 0.01066 0.00043 0.01087 3.11492 D98 -0.04943 0.00093 0.02601 -0.00244 0.02344 -0.02598 D99 -0.15086 0.00059 0.01219 0.05632 0.06863 -0.08222 D100 2.97885 0.00106 0.02754 0.05345 0.08121 3.06005 D101 3.11346 0.00029 0.00945 -0.01166 -0.00230 3.11116 D102 -0.01688 -0.00015 -0.00537 -0.00892 -0.01420 -0.03108 D103 3.13484 0.00004 0.00062 0.01032 0.01095 -3.13740 D104 -1.02945 -0.00001 0.00035 0.00922 0.00957 -1.01988 D105 1.01625 0.00011 0.00040 0.01036 0.01075 1.02701 D106 3.14109 -0.00003 0.00027 0.00293 0.00320 -3.13889 D107 -1.05125 -0.00006 0.00037 0.00221 0.00258 -1.04867 D108 1.05043 -0.00004 0.00015 0.00254 0.00269 1.05313 D109 1.04918 0.00000 0.00005 0.00400 0.00405 1.05323 D110 3.14002 -0.00003 0.00015 0.00328 0.00343 -3.13973 D111 -1.04148 -0.00001 -0.00007 0.00361 0.00354 -1.03794 D112 -1.05208 0.00008 0.00132 0.00456 0.00588 -1.04620 D113 1.03877 0.00005 0.00142 0.00385 0.00526 1.04403 D114 3.14045 0.00007 0.00120 0.00418 0.00537 -3.13736 Item Value Threshold Converged? Maximum Force 0.004378 0.000450 NO RMS Force 0.000514 0.000300 NO Maximum Displacement 0.402515 0.001800 NO RMS Displacement 0.080353 0.001200 NO Predicted change in Energy=-4.369120D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.057517 -0.149816 -0.017013 2 6 0 0.031577 0.003792 1.813965 3 6 0 1.154872 -0.368872 2.562214 4 6 0 1.116601 -0.309216 3.950229 5 6 0 -0.030356 0.125294 4.606278 6 6 0 -1.146364 0.500983 3.867741 7 6 0 -1.116970 0.440702 2.479016 8 1 0 -1.992670 0.740302 1.918761 9 1 0 -2.042812 0.843791 4.370327 10 1 0 -0.054023 0.172311 5.688507 11 1 0 1.988675 -0.606712 4.519927 12 1 0 2.039341 -0.730467 2.057320 13 6 0 -1.451512 0.679253 -0.629150 14 6 0 -2.648286 -0.040016 -0.709469 15 6 0 -3.810404 0.577165 -1.155896 16 6 0 -3.794546 1.919001 -1.522384 17 6 0 -2.609746 2.640878 -1.442861 18 6 0 -1.444185 2.025503 -0.999017 19 1 0 -0.527135 2.597357 -0.955030 20 1 0 -2.587769 3.684865 -1.730698 21 1 0 -4.701600 2.398537 -1.869964 22 1 0 -4.729373 0.006916 -1.216410 23 1 0 -2.671730 -1.081968 -0.418638 24 6 0 1.480878 0.876050 -0.548796 25 6 0 2.121922 0.545832 -1.741935 26 6 0 3.176440 1.321852 -2.206943 27 6 0 3.598001 2.432335 -1.483076 28 6 0 2.965167 2.763973 -0.289419 29 6 0 1.911489 1.987017 0.179123 30 1 0 1.435416 2.241827 1.117709 31 1 0 3.295991 3.623186 0.281406 32 1 0 4.423369 3.034327 -1.843928 33 1 0 3.675892 1.052811 -3.129751 34 1 0 1.797638 -0.329212 -2.291736 35 6 0 0.032052 -1.736537 -0.655650 36 6 0 1.078861 -2.636248 -0.330471 37 8 0 0.907800 -3.877874 -0.885862 38 6 0 1.953332 -4.830173 -0.628951 39 6 0 1.578694 -6.121452 -1.328071 40 1 0 2.349725 -6.876024 -1.154685 41 1 0 0.629806 -6.508244 -0.951513 42 1 0 1.482982 -5.970147 -2.404963 43 1 0 2.900877 -4.432358 -0.999060 44 1 0 2.055977 -4.970731 0.448643 45 8 0 2.059704 -2.383075 0.371532 46 1 0 -0.753662 -2.015244 -1.337893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.837593 0.000000 3 C 2.811510 1.400195 0.000000 4 C 4.109267 2.416376 1.389823 0.000000 5 C 4.632302 2.795641 2.413951 1.390938 0.000000 6 C 4.118759 2.419243 2.785091 2.405044 1.389983 7 C 2.821045 1.397263 2.413213 2.777712 2.409451 8 H 2.956823 2.156619 3.398723 3.859523 3.384029 9 H 4.964613 3.397598 3.868463 3.389365 2.149858 10 H 5.715695 3.879150 3.395293 2.150312 1.083509 11 H 4.951964 3.394875 2.141129 1.083316 2.149366 12 H 2.927053 2.151621 1.080720 2.147558 3.393104 13 C 1.827358 2.936769 4.251659 5.342563 5.453096 14 C 2.795161 3.681210 5.027532 5.996635 5.927736 15 C 4.097118 4.889749 6.274814 7.150773 6.906199 16 C 4.624341 5.425722 6.812858 7.683346 7.412624 17 C 4.115253 4.953556 6.266703 7.188472 7.040844 18 C 2.819832 3.765376 5.017021 6.041819 6.085149 19 H 2.961191 3.834850 4.898844 5.933937 6.106229 20 H 4.963772 5.742465 6.990654 7.870703 7.705074 21 H 5.707603 6.458259 7.848632 8.663604 8.302401 22 H 4.937351 5.643565 7.003110 7.808297 7.483212 23 H 2.911872 3.670321 4.902741 5.834003 5.803802 24 C 1.833344 2.905847 3.366674 4.666774 5.424228 25 C 2.778678 4.160261 4.505283 5.843159 6.716320 26 C 4.085251 5.272110 5.448866 6.694332 7.624648 27 C 4.620809 5.430257 5.493634 6.572234 7.454371 28 C 4.125385 4.544092 4.606918 5.553045 6.316932 29 C 2.835796 3.184331 3.435376 4.486176 5.180393 30 H 2.984318 2.732094 2.996840 3.825263 4.335702 31 H 4.981196 5.109320 5.071785 5.802912 6.481076 32 H 5.704125 6.469325 6.455922 7.462322 8.360819 33 H 4.922204 6.230714 6.385546 7.650569 8.628019 34 H 2.869594 4.481813 4.896484 6.279040 7.150576 35 C 1.710611 3.021215 3.672313 4.942429 5.581952 36 C 2.706241 3.558822 3.676193 4.872462 5.764369 37 O 3.921263 4.808759 4.925787 6.013875 6.860692 38 C 5.086681 5.747016 5.542949 6.489072 7.476582 39 C 6.300261 7.055818 6.957451 7.864863 8.765122 40 H 7.196554 7.843376 7.588547 8.408549 9.374002 41 H 6.452163 7.100165 7.093226 7.917827 8.679209 42 H 6.450621 7.456130 7.493650 8.518735 9.412868 43 H 5.233477 5.985434 5.678304 6.684265 7.796418 44 H 5.239456 5.541496 5.143567 5.905358 6.899868 45 O 3.024429 3.448340 3.110438 4.242335 5.347274 46 H 2.425399 3.824567 4.643692 5.862819 6.359106 6 7 8 9 10 6 C 0.000000 7 C 1.390343 0.000000 8 H 2.138230 1.081895 0.000000 9 H 1.083388 2.143996 2.454261 0.000000 10 H 2.148587 3.391567 4.276909 2.478662 0.000000 11 H 3.388333 3.861013 4.942835 4.287100 2.478925 12 H 3.865593 3.392899 4.294121 4.948966 4.287505 13 C 4.510756 3.135206 2.605462 5.037010 6.490205 14 C 4.847608 3.569658 2.818923 5.191536 6.907198 15 C 5.686813 4.526123 3.575512 5.808150 7.817938 16 C 6.170663 5.036465 4.059257 6.240888 8.308994 17 C 5.909579 4.738171 3.910687 6.110980 7.967556 18 C 5.108639 3.836063 3.235121 5.530339 7.077418 19 H 5.295031 4.097773 3.722248 5.807900 7.088108 20 H 6.599793 5.514484 4.726854 6.752124 8.590839 21 H 7.011539 5.966265 4.943935 6.958996 9.148035 22 H 6.239442 5.185923 4.225718 6.255365 8.340511 23 H 4.817211 3.623838 3.040596 5.199833 6.761866 24 C 5.152560 4.013227 4.262958 6.051050 6.461821 25 C 6.492470 5.321457 5.510752 7.402265 7.751499 26 C 7.500815 6.416230 6.639227 8.410090 8.607872 27 C 7.407453 6.472691 6.759518 8.282788 8.359223 28 C 6.269592 5.452124 5.792362 7.104941 7.181074 29 C 5.016439 4.105139 4.452314 5.874492 6.124517 30 H 4.154371 3.407621 3.827276 4.963074 5.233882 31 H 6.507262 5.867872 6.241946 7.276478 7.236565 32 H 8.370359 7.490667 7.783697 9.231842 9.218230 33 H 8.516076 7.403004 7.597219 9.433898 9.615052 34 H 6.877174 5.643384 5.765292 7.778694 8.207586 35 C 5.182299 3.985819 4.106316 6.018604 6.625665 36 C 5.693753 4.709831 5.088658 6.629706 6.737917 37 O 6.781646 5.837140 6.132389 7.656876 7.781480 38 C 7.632141 6.846045 7.286423 8.553117 8.304492 39 C 8.847545 8.051235 8.389293 9.700601 9.566064 40 H 9.584760 8.874471 9.290365 10.460195 10.113669 41 H 8.689606 7.944030 8.225404 9.461357 9.443903 42 H 9.388067 8.468294 8.706600 10.235503 10.276013 43 H 8.025195 7.210189 7.695252 9.006005 8.640484 44 H 7.203115 6.593453 7.153229 8.123321 7.639317 45 O 5.551589 4.744098 5.345198 6.575231 6.266424 46 H 5.795191 4.553291 4.442294 6.513045 7.392238 11 12 13 14 15 11 H 0.000000 12 H 2.466235 0.000000 13 C 6.324680 4.624985 0.000000 14 C 7.012071 5.486866 1.398595 0.000000 15 C 8.200356 6.801043 2.419144 1.389506 0.000000 16 C 8.736955 7.339496 2.797257 2.410910 1.391074 17 C 8.200436 6.725417 2.419009 2.779666 2.404753 18 C 7.012262 5.391801 1.396153 2.408333 2.778720 19 H 6.824259 5.170635 2.154019 3.393424 3.860231 20 H 8.856172 7.433329 3.396791 3.862811 3.388662 21 H 9.727385 8.405624 3.880545 3.392549 2.149772 22 H 8.855183 7.554901 3.397246 2.142455 1.083212 23 H 6.806957 5.333677 2.152939 1.082033 2.143094 24 C 5.305506 3.112012 2.940084 4.232610 5.334376 25 C 6.368440 4.008753 3.745066 4.915698 5.961285 26 C 7.097952 4.867129 4.931562 6.166405 7.104594 27 C 6.918221 4.996713 5.412954 6.762182 7.644160 28 C 5.953559 4.309924 4.895766 6.288852 7.172257 29 C 5.057269 3.305857 3.697746 5.068532 6.042352 30 H 4.471617 3.175236 3.718536 5.022153 5.954747 31 H 6.129125 4.866963 5.659915 7.052327 7.864155 32 H 7.725513 5.922584 6.444865 7.794029 8.620096 33 H 8.007390 5.723992 5.716890 6.859101 7.756738 34 H 6.819990 4.374210 3.786578 4.727943 5.793254 35 C 5.647253 3.521589 2.835085 3.172585 4.513085 36 C 5.336022 3.202509 4.181452 4.558035 5.908660 37 O 6.410254 4.455209 5.138060 5.235075 6.494747 38 C 6.659566 4.902147 6.476630 6.642814 7.920709 39 C 8.048573 6.382460 7.477983 7.431950 8.599040 40 H 8.463797 6.941267 8.473948 8.479937 9.669396 41 H 8.161572 6.665026 7.489720 7.255511 8.364225 42 H 8.773612 6.904764 7.481931 7.423512 8.511605 43 H 6.776939 4.877264 6.723741 7.083060 8.376229 44 H 5.968631 4.535191 6.736946 6.912544 8.232140 45 O 4.513280 2.360807 4.765276 5.368767 6.749388 46 H 6.619549 4.580283 2.872216 2.808210 4.012155 16 17 18 19 20 16 C 0.000000 17 C 1.389669 0.000000 18 C 2.410280 1.390761 0.000000 19 H 3.384971 2.139426 1.081635 0.000000 20 H 2.148949 1.083163 2.143974 2.455717 0.000000 21 H 1.083289 2.148721 3.392412 4.278177 2.478370 22 H 2.150254 3.388488 3.861918 4.943431 4.286988 23 H 3.388921 3.861664 3.391177 4.292370 4.944820 24 C 5.464953 4.543916 3.174891 2.675825 5.083328 25 C 6.077695 5.183372 3.931726 3.441726 5.659933 26 C 7.029925 5.983611 4.827462 4.112258 6.247939 27 C 7.410453 6.211380 5.081680 4.162069 6.316162 28 C 6.922997 5.694316 4.526726 3.559068 5.810372 29 C 5.954711 4.847673 3.556690 2.757844 5.174304 30 H 5.867436 4.804071 3.580423 2.876501 5.136322 31 H 7.512231 6.230229 5.163463 4.146973 6.218601 32 H 8.299486 7.055520 6.013301 5.048621 7.042164 33 H 7.690342 6.699015 5.630395 4.977999 6.936751 34 H 6.076091 5.382105 4.210133 3.969403 5.971547 35 C 5.362559 5.173061 4.055875 4.380064 6.116437 36 C 6.776507 6.533857 5.342718 5.509984 7.440516 37 O 7.491393 7.428156 6.355667 6.632680 8.374233 38 C 8.909976 8.792083 7.660311 7.837554 9.712946 39 C 9.672556 9.712601 8.695915 8.977266 10.662334 40 H 10.734976 10.735493 9.677560 9.902582 11.672318 41 H 9.535158 9.718155 8.782285 9.178807 10.717247 42 H 9.532571 9.582579 8.629914 8.918801 10.499758 43 H 9.243501 8.977449 7.783543 7.821132 9.825978 44 H 9.251052 9.125971 7.955762 8.119035 10.061473 45 O 7.507797 7.094779 5.795792 5.766820 7.927060 46 H 4.975871 5.013536 4.113307 4.634004 6.000791 21 22 23 24 25 21 H 0.000000 22 H 2.479468 0.000000 23 H 4.282597 2.460894 0.000000 24 C 6.502806 6.306212 4.592921 0.000000 25 C 7.071730 6.892521 5.232585 1.394117 0.000000 26 C 7.958412 8.075400 6.570957 2.413114 1.389405 27 C 8.308683 8.677496 7.265871 2.788748 2.409297 28 C 7.836516 8.225972 6.825142 2.415501 2.782268 29 C 6.935493 7.068901 5.548142 1.396260 2.410760 30 H 6.827424 6.960428 5.502420 2.155146 3.394886 31 H 8.371955 8.929016 7.631659 3.395678 3.865547 32 H 9.147129 9.660832 8.325609 3.872180 3.391116 33 H 8.577903 8.683505 7.224938 3.392736 2.144268 34 H 7.061063 6.623532 4.904120 2.142623 1.083117 35 C 6.401630 5.101495 2.791966 2.989335 3.279753 36 C 7.818749 6.442576 4.060849 3.541965 3.633984 37 O 8.475091 6.854091 4.566007 4.800190 4.666490 38 C 9.903660 8.270494 5.956884 5.726309 5.492594 39 C 10.598394 8.795514 6.655041 7.041439 6.702168 40 H 11.672630 9.873818 7.702458 7.824106 7.448537 41 H 10.421046 8.440276 6.374054 7.444078 7.253355 42 H 10.419701 8.702373 6.715759 7.093361 6.580717 43 H 10.257547 8.830351 6.528089 5.513468 5.093232 44 H 10.263864 8.578481 6.182707 5.959066 5.935946 45 O 8.579240 7.370562 4.970283 3.435687 3.612356 46 H 5.945653 4.462081 2.322718 3.738372 3.871866 26 27 28 29 30 26 C 0.000000 27 C 1.390996 0.000000 28 C 2.408578 1.391144 0.000000 29 C 2.781341 2.409469 1.390478 0.000000 30 H 3.864043 3.387795 2.143078 1.082828 0.000000 31 H 3.391506 2.150055 1.083297 2.145776 2.463594 32 H 2.149228 1.083439 2.148475 3.391037 4.281029 33 H 1.083241 2.149579 3.391267 3.864519 4.947162 34 H 2.152741 3.394316 3.865254 3.388661 4.285529 35 C 4.652680 5.547984 5.384411 4.253703 4.576201 36 C 4.856700 5.776253 5.720334 4.725202 5.100977 37 O 5.824872 6.885680 6.978728 6.044712 6.460915 38 C 6.467879 7.495231 7.668778 6.865043 7.302893 39 C 7.663418 8.790273 9.052728 8.254069 8.714746 40 H 8.306375 9.397424 9.698299 8.973550 9.441130 41 H 8.328976 9.435395 9.584690 8.665478 9.027426 42 H 7.488676 8.713489 9.108088 8.377207 8.935771 43 H 5.886072 6.916955 7.231522 6.601166 7.153533 44 H 6.921284 7.804791 7.822852 6.964466 7.270058 45 O 4.649959 5.384618 5.267716 4.376837 4.726123 46 H 5.228495 6.224067 6.145722 5.042069 5.380028 31 32 33 34 35 31 H 0.000000 32 H 2.476849 0.000000 33 H 4.288023 2.477593 0.000000 34 H 4.948492 4.290500 2.477922 0.000000 35 C 6.344920 6.592178 5.213369 2.788304 0.000000 36 C 6.668626 6.755124 5.309397 3.112172 1.418107 37 O 7.958133 7.813811 6.083505 3.919349 2.324920 38 C 8.607599 8.332323 6.620477 4.800807 3.641786 39 C 10.024844 9.601384 7.688585 5.875936 4.698055 40 H 10.639135 10.148404 8.278045 6.667716 5.659944 41 H 10.548673 10.307676 8.437589 6.429655 4.818093 42 H 10.125988 9.489004 7.392978 5.650839 4.805075 43 H 8.166242 7.667019 5.935282 4.441166 3.951650 44 H 8.684527 8.656869 7.191112 5.396306 3.971869 45 O 6.132838 6.312165 5.164917 3.373430 2.363151 46 H 7.128374 7.249544 5.678439 3.203382 1.077256 36 37 38 39 40 36 C 0.000000 37 O 1.370897 0.000000 38 C 2.380567 1.437363 0.000000 39 C 3.659466 2.383126 1.515429 0.000000 40 H 4.502236 3.337711 2.149193 1.092671 0.000000 41 H 3.947113 2.645833 2.161409 1.091693 1.770498 42 H 3.947369 2.648794 2.162173 1.091673 1.770607 43 H 2.644384 2.071865 1.092281 2.170127 2.509878 44 H 2.647940 2.072089 1.091559 2.169947 2.507407 45 O 1.232459 2.267675 2.645859 4.134668 4.753949 46 H 2.181441 2.536568 3.969161 4.722385 5.769900 41 42 43 44 45 41 H 0.000000 42 H 1.769173 0.000000 43 H 3.077226 2.520274 0.000000 44 H 2.521576 3.077373 1.760552 0.000000 45 O 4.562025 4.572594 2.604929 2.588807 0.000000 46 H 4.717024 4.667170 4.394644 4.452042 3.312470 46 46 H 0.000000 Stoichiometry C22H21O2P Framework group C1[X(C22H21O2P)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.214793 -0.071406 -0.201755 2 6 0 -0.489944 -0.995717 1.362435 3 6 0 0.324018 -0.745743 2.473976 4 6 0 0.156088 -1.484948 3.638873 5 6 0 -0.821828 -2.471253 3.713659 6 6 0 -1.635606 -2.719786 2.614547 7 6 0 -1.471354 -1.986898 1.444525 8 1 0 -2.115454 -2.190030 0.599321 9 1 0 -2.402015 -3.483850 2.665068 10 1 0 -0.950231 -3.042922 4.625086 11 1 0 0.795940 -1.288529 4.490683 12 1 0 1.101234 0.002598 2.411717 13 6 0 -1.622771 -0.471258 -1.295808 14 6 0 -1.565046 -1.611191 -2.104070 15 6 0 -2.632495 -1.941798 -2.929890 16 6 0 -3.771398 -1.143483 -2.955978 17 6 0 -3.837112 -0.010633 -2.153785 18 6 0 -2.769402 0.324633 -1.328068 19 1 0 -2.830488 1.216596 -0.719296 20 1 0 -4.718381 0.618883 -2.171585 21 1 0 -4.602714 -1.402950 -3.600266 22 1 0 -2.572576 -2.825654 -3.553234 23 1 0 -0.686472 -2.242461 -2.084051 24 6 0 -0.388313 1.693013 0.265006 25 6 0 0.292564 2.645062 -0.492338 26 6 0 0.155022 3.997072 -0.203203 27 6 0 -0.662912 4.407020 0.844555 28 6 0 -1.341114 3.461257 1.606695 29 6 0 -1.202597 2.107563 1.320767 30 1 0 -1.720298 1.376838 1.929489 31 1 0 -1.972488 3.776094 2.428751 32 1 0 -0.766070 5.461200 1.072376 33 1 0 0.695307 4.730035 -0.789946 34 1 0 0.939443 2.316793 -1.296657 35 6 0 1.203943 -0.450398 -1.079105 36 6 0 2.471197 -0.263362 -0.470736 37 8 0 3.512503 -0.639616 -1.279113 38 6 0 4.829874 -0.440415 -0.739794 39 6 0 5.826614 -0.909360 -1.780527 40 1 0 6.844928 -0.776987 -1.407106 41 1 0 5.681188 -1.966249 -2.012109 42 1 0 5.723901 -0.339340 -2.705879 43 1 0 4.964571 0.616938 -0.501172 44 1 0 4.926488 -1.001054 0.191791 45 8 0 2.673068 0.184325 0.659654 46 1 0 1.116953 -0.778775 -2.101397 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2099992 0.1577371 0.1542281 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 859 symmetry adapted cartesian basis functions of A symmetry. There are 809 symmetry adapted basis functions of A symmetry. 809 basis functions, 1232 primitive gaussians, 859 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2272.2106742283 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.05D-06 NBF= 809 NBsUse= 804 1.00D-06 EigRej= 8.67D-07 NBFU= 804 Initial guess from the checkpoint file: "/scratch/webmo-13362/124567/Gau-8359.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999134 -0.036974 0.014573 0.012323 Ang= -4.77 deg. ExpMin= 3.48D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1343.09636168 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000751242 -0.001267996 -0.000485096 2 6 0.000331957 0.000267176 -0.000300095 3 6 -0.000418299 -0.000416737 0.000049714 4 6 0.000541547 0.000062843 -0.000378710 5 6 -0.000322398 0.000216366 0.000099405 6 6 -0.000079456 0.000057822 0.000544335 7 6 -0.000183753 0.000124322 -0.000277915 8 1 -0.000186562 -0.000015694 0.000132873 9 1 -0.000122655 0.000102634 0.000054087 10 1 0.000003309 -0.000067068 0.000141263 11 1 0.000132310 -0.000108119 0.000065949 12 1 0.000324776 -0.000471661 -0.000312913 13 6 0.000280067 0.000266425 -0.000098526 14 6 -0.000447944 -0.000136995 0.000139740 15 6 -0.000160130 -0.000270723 0.000021333 16 6 -0.000072381 0.000076340 -0.000063570 17 6 0.000022067 0.000015387 0.000017794 18 6 0.000219603 0.000005071 -0.000390228 19 1 0.000261967 0.000088467 0.000153752 20 1 0.000038109 0.000150765 -0.000061172 21 1 -0.000143992 0.000045145 -0.000082124 22 1 -0.000152236 -0.000051917 0.000027672 23 1 -0.000067397 -0.000227283 0.000025012 24 6 -0.000486094 -0.000071737 0.000517094 25 6 0.000151297 -0.000110046 -0.000311533 26 6 0.000244233 -0.000111867 -0.000207504 27 6 0.000063950 0.000158554 -0.000031289 28 6 -0.000046777 0.000103664 0.000013759 29 6 0.000290213 0.000255533 0.000303477 30 1 -0.000085623 0.000114113 0.000044606 31 1 0.000065510 0.000111806 0.000140158 32 1 0.000156203 0.000056115 -0.000047713 33 1 0.000012567 0.000034080 -0.000182610 34 1 -0.000044878 -0.000227653 -0.000060153 35 6 0.001710681 0.000761723 0.000313590 36 6 -0.000183229 0.000130390 0.001436348 37 8 0.000214212 -0.000585717 -0.001278729 38 6 -0.000417270 0.000195964 -0.000355380 39 6 -0.000058086 0.000166173 0.000129621 40 1 0.000131224 -0.000052818 0.000037047 41 1 -0.000116958 -0.000050884 0.000067702 42 1 -0.000028866 0.000054792 -0.000173312 43 1 0.000186817 0.000014117 0.000053557 44 1 0.000025212 -0.000025437 0.000358235 45 8 -0.000059578 0.000643763 -0.000074339 46 1 -0.000772028 -0.000009198 0.000284792 ------------------------------------------------------------------- Cartesian Forces: Max 0.001710681 RMS 0.000343466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001458322 RMS 0.000281686 Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -5.06D-04 DEPred=-4.37D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.26D-01 DXNew= 1.0993D+00 9.7897D-01 Trust test= 1.16D+00 RLast= 3.26D-01 DXMaxT set to 9.79D-01 ITU= 1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00223 0.00322 0.01195 0.01260 0.01329 Eigenvalues --- 0.01499 0.01698 0.01898 0.02135 0.02169 Eigenvalues --- 0.02207 0.02234 0.02809 0.02819 0.02823 Eigenvalues --- 0.02827 0.02827 0.02831 0.02833 0.02839 Eigenvalues --- 0.02845 0.02845 0.02846 0.02854 0.02857 Eigenvalues --- 0.02859 0.02859 0.02860 0.02861 0.02863 Eigenvalues --- 0.02864 0.02866 0.02867 0.02868 0.02872 Eigenvalues --- 0.02899 0.05269 0.05502 0.05597 0.05620 Eigenvalues --- 0.06251 0.06949 0.07470 0.08389 0.11325 Eigenvalues --- 0.13659 0.15741 0.15880 0.15939 0.15997 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16012 0.16026 0.16037 Eigenvalues --- 0.16592 0.17334 0.21328 0.21975 0.21996 Eigenvalues --- 0.22000 0.22002 0.22014 0.22043 0.22095 Eigenvalues --- 0.23448 0.23460 0.23555 0.23977 0.24923 Eigenvalues --- 0.25003 0.25476 0.25686 0.26151 0.26387 Eigenvalues --- 0.26549 0.27299 0.29077 0.30485 0.31769 Eigenvalues --- 0.31925 0.32124 0.32139 0.32344 0.33210 Eigenvalues --- 0.33220 0.33233 0.33249 0.33257 0.33265 Eigenvalues --- 0.33272 0.33281 0.33295 0.33313 0.33317 Eigenvalues --- 0.33323 0.33410 0.33448 0.33561 0.35976 Eigenvalues --- 0.43155 0.50356 0.50385 0.50395 0.50489 Eigenvalues --- 0.50565 0.50595 0.51389 0.53585 0.56055 Eigenvalues --- 0.56102 0.56232 0.56493 0.56522 0.56636 Eigenvalues --- 0.56688 0.56692 0.56863 0.56927 0.57120 Eigenvalues --- 0.58605 1.00500 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-5.92437395D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.44443 -0.44443 Iteration 1 RMS(Cart)= 0.09838297 RMS(Int)= 0.00291442 Iteration 2 RMS(Cart)= 0.00504294 RMS(Int)= 0.00011831 Iteration 3 RMS(Cart)= 0.00001287 RMS(Int)= 0.00011814 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011814 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.47255 -0.00020 0.00053 0.00044 0.00097 3.47352 R2 3.45321 0.00027 -0.00254 -0.00110 -0.00364 3.44957 R3 3.46452 0.00038 -0.00636 -0.00340 -0.00976 3.45476 R4 3.23259 -0.00146 0.00173 -0.00440 -0.00268 3.22991 R5 2.64599 0.00002 0.00169 0.00159 0.00328 2.64927 R6 2.64044 0.00059 -0.00044 0.00090 0.00046 2.64091 R7 2.62638 -0.00010 -0.00010 -0.00051 -0.00061 2.62578 R8 2.04226 0.00057 -0.00091 0.00201 0.00110 2.04337 R9 2.62849 0.00061 0.00013 0.00125 0.00138 2.62987 R10 2.04717 0.00017 -0.00063 0.00015 -0.00048 2.04669 R11 2.62669 0.00021 -0.00030 0.00013 -0.00018 2.62651 R12 2.04754 0.00014 -0.00064 -0.00003 -0.00068 2.04686 R13 2.62737 0.00063 0.00022 0.00160 0.00182 2.62918 R14 2.04731 0.00016 -0.00057 0.00011 -0.00046 2.04685 R15 2.04448 0.00008 -0.00085 -0.00049 -0.00133 2.04315 R16 2.64296 0.00078 -0.00046 0.00141 0.00095 2.64392 R17 2.63835 0.00014 -0.00022 -0.00025 -0.00047 2.63788 R18 2.62579 0.00019 -0.00023 -0.00003 -0.00027 2.62552 R19 2.04475 0.00023 -0.00044 0.00051 0.00007 2.04482 R20 2.62875 0.00035 0.00060 0.00117 0.00177 2.63052 R21 2.04697 0.00015 -0.00062 0.00004 -0.00058 2.04639 R22 2.62609 0.00039 -0.00032 0.00020 -0.00012 2.62597 R23 2.04712 0.00017 -0.00065 0.00008 -0.00057 2.04655 R24 2.62816 0.00023 0.00064 0.00104 0.00168 2.62984 R25 2.04688 0.00016 -0.00069 0.00006 -0.00063 2.04625 R26 2.04399 0.00028 -0.00049 0.00059 0.00010 2.04410 R27 2.63450 0.00070 -0.00025 0.00112 0.00087 2.63537 R28 2.63855 0.00065 -0.00007 0.00090 0.00083 2.63938 R29 2.62560 0.00042 -0.00049 0.00028 -0.00022 2.62538 R30 2.04680 0.00023 -0.00064 -0.00012 -0.00076 2.04603 R31 2.62860 0.00035 0.00042 0.00099 0.00141 2.63001 R32 2.04703 0.00015 -0.00061 0.00002 -0.00060 2.04643 R33 2.62888 0.00032 -0.00026 0.00018 -0.00008 2.62880 R34 2.04740 0.00017 -0.00065 0.00010 -0.00055 2.04685 R35 2.62762 0.00026 0.00049 0.00077 0.00127 2.62889 R36 2.04713 0.00018 -0.00074 0.00009 -0.00065 2.04648 R37 2.04625 0.00010 -0.00073 -0.00028 -0.00100 2.04525 R38 2.67983 -0.00050 -0.00516 -0.00409 -0.00925 2.67059 R39 2.03572 0.00039 -0.00056 0.00060 0.00004 2.03576 R40 2.59062 0.00074 -0.00214 -0.00092 -0.00306 2.58756 R41 2.32901 0.00004 0.00383 0.00327 0.00710 2.33611 R42 2.71622 -0.00038 -0.00129 -0.00111 -0.00241 2.71381 R43 2.86374 -0.00011 0.00059 -0.00009 0.00050 2.86425 R44 2.06411 0.00015 -0.00088 -0.00012 -0.00100 2.06311 R45 2.06275 0.00036 -0.00109 0.00046 -0.00063 2.06212 R46 2.06485 0.00013 -0.00069 0.00004 -0.00065 2.06420 R47 2.06300 0.00014 -0.00055 0.00006 -0.00049 2.06251 R48 2.06296 0.00018 -0.00068 0.00007 -0.00061 2.06236 A1 1.85896 0.00066 -0.00224 0.00800 0.00577 1.86473 A2 1.82679 -0.00021 0.00224 -0.00441 -0.00216 1.82463 A3 2.03680 -0.00033 0.00786 0.00181 0.00966 2.04647 A4 1.86512 -0.00013 0.00191 0.00295 0.00480 1.86992 A5 1.85822 0.00015 -0.00475 0.00148 -0.00331 1.85491 A6 2.00678 -0.00007 -0.00517 -0.00833 -0.01352 1.99326 A7 2.09312 -0.00142 -0.00032 -0.01132 -0.01166 2.08145 A8 2.10830 0.00129 0.00120 0.01111 0.01228 2.12058 A9 2.08095 0.00013 -0.00054 0.00018 -0.00038 2.08057 A10 2.09460 0.00012 -0.00014 0.00029 0.00015 2.09475 A11 2.08973 -0.00013 -0.00067 -0.00211 -0.00278 2.08695 A12 2.09841 0.00001 0.00083 0.00179 0.00262 2.10103 A13 2.10268 -0.00004 0.00048 -0.00011 0.00037 2.10305 A14 2.08431 -0.00001 -0.00051 -0.00027 -0.00078 2.08353 A15 2.09618 0.00005 0.00004 0.00038 0.00042 2.09660 A16 2.08965 0.00008 -0.00055 0.00000 -0.00056 2.08909 A17 2.09748 -0.00007 0.00054 -0.00007 0.00048 2.09795 A18 2.09605 -0.00001 0.00001 0.00008 0.00009 2.09614 A19 2.09673 -0.00008 0.00055 0.00057 0.00112 2.09784 A20 2.09832 0.00007 0.00006 0.00013 0.00019 2.09851 A21 2.08814 0.00002 -0.00061 -0.00071 -0.00131 2.08683 A22 2.10174 -0.00020 0.00022 -0.00091 -0.00070 2.10105 A23 2.10070 0.00030 0.00052 0.00270 0.00322 2.10392 A24 2.08074 -0.00010 -0.00073 -0.00179 -0.00252 2.07822 A25 2.08581 0.00023 -0.00069 0.00048 -0.00024 2.08556 A26 2.11986 -0.00030 0.00026 -0.00094 -0.00071 2.11916 A27 2.07736 0.00007 0.00049 0.00060 0.00108 2.07844 A28 2.10097 -0.00003 -0.00036 -0.00019 -0.00054 2.10043 A29 2.09247 0.00009 -0.00034 0.00096 0.00062 2.09309 A30 2.08973 -0.00006 0.00071 -0.00076 -0.00006 2.08967 A31 2.09851 -0.00010 0.00015 -0.00033 -0.00018 2.09833 A32 2.08709 0.00008 0.00000 0.00042 0.00042 2.08751 A33 2.09759 0.00003 -0.00015 -0.00009 -0.00024 2.09735 A34 2.08946 0.00008 0.00017 0.00033 0.00050 2.08995 A35 2.09669 -0.00006 -0.00034 -0.00047 -0.00081 2.09588 A36 2.09704 -0.00002 0.00017 0.00014 0.00032 2.09736 A37 2.09779 0.00008 -0.00047 0.00007 -0.00039 2.09740 A38 2.09759 -0.00001 0.00027 0.00024 0.00051 2.09810 A39 2.08779 -0.00007 0.00020 -0.00031 -0.00011 2.08768 A40 2.10227 -0.00009 0.00002 -0.00048 -0.00046 2.10181 A41 2.09841 -0.00006 -0.00048 -0.00124 -0.00172 2.09669 A42 2.08242 0.00016 0.00050 0.00174 0.00223 2.08465 A43 2.06315 -0.00007 0.00324 0.00288 0.00612 2.06927 A44 2.13346 0.00028 -0.00397 -0.00295 -0.00693 2.12654 A45 2.08614 -0.00021 0.00068 0.00004 0.00072 2.08686 A46 2.09801 0.00007 -0.00081 -0.00037 -0.00118 2.09683 A47 2.08074 -0.00006 0.00088 0.00010 0.00098 2.08172 A48 2.10433 0.00000 -0.00008 0.00026 0.00018 2.10451 A49 2.09641 -0.00003 0.00062 0.00028 0.00090 2.09730 A50 2.09017 0.00003 -0.00054 -0.00011 -0.00065 2.08952 A51 2.09655 0.00000 -0.00009 -0.00016 -0.00025 2.09630 A52 2.09321 0.00004 0.00004 0.00015 0.00019 2.09339 A53 2.09570 -0.00004 -0.00041 -0.00032 -0.00074 2.09497 A54 2.09424 -0.00001 0.00038 0.00017 0.00056 2.09480 A55 2.09513 0.00008 -0.00048 -0.00020 -0.00068 2.09445 A56 2.09704 -0.00001 0.00034 0.00030 0.00064 2.09768 A57 2.09098 -0.00007 0.00015 -0.00010 0.00005 2.09103 A58 2.09743 0.00005 -0.00002 0.00011 0.00009 2.09752 A59 2.09848 0.00002 -0.00025 0.00002 -0.00024 2.09824 A60 2.08720 -0.00006 0.00031 -0.00009 0.00021 2.08740 A61 2.08506 -0.00059 0.00689 -0.00245 0.00349 2.08855 A62 2.07977 -0.00005 -0.00607 -0.00321 -0.01022 2.06955 A63 2.11704 0.00064 0.00107 0.00783 0.00794 2.12497 A64 1.97100 -0.00023 0.00040 0.00137 0.00176 1.97277 A65 2.19907 -0.00059 0.00063 -0.00298 -0.00236 2.19672 A66 2.11311 0.00083 -0.00101 0.00161 0.00059 2.11370 A67 2.02292 -0.00013 0.00184 0.00039 0.00223 2.02515 A68 1.87785 -0.00016 -0.00001 -0.00049 -0.00050 1.87735 A69 1.90620 0.00010 -0.00007 0.00080 0.00072 1.90692 A70 1.90728 0.00002 0.00122 0.00011 0.00133 1.90861 A71 1.94816 0.00006 -0.00046 0.00045 -0.00001 1.94815 A72 1.94868 0.00004 -0.00051 -0.00043 -0.00095 1.94774 A73 1.87531 -0.00006 -0.00011 -0.00040 -0.00051 1.87480 A74 1.91854 -0.00007 -0.00037 -0.00038 -0.00074 1.91780 A75 1.93654 0.00001 0.00004 -0.00003 0.00000 1.93655 A76 1.93763 -0.00002 0.00039 -0.00013 0.00026 1.93789 A77 1.89012 0.00003 -0.00005 0.00015 0.00010 1.89023 A78 1.89032 0.00004 0.00018 0.00033 0.00051 1.89083 A79 1.88932 0.00002 -0.00019 0.00007 -0.00011 1.88920 D1 -2.98278 -0.00026 -0.03011 -0.08447 -0.11455 -3.09733 D2 0.20252 -0.00016 -0.03768 -0.08361 -0.12126 0.08126 D3 -1.01098 -0.00022 -0.02792 -0.07979 -0.10774 -1.11872 D4 2.17432 -0.00012 -0.03549 -0.07893 -0.11444 2.05988 D5 1.22890 -0.00074 -0.02727 -0.09335 -0.12062 1.10828 D6 -1.86899 -0.00063 -0.03483 -0.09249 -0.12732 -1.99631 D7 -1.50862 0.00010 0.02888 0.05118 0.08008 -1.42854 D8 1.61375 0.00020 0.03184 0.05926 0.09111 1.70485 D9 2.82927 0.00010 0.02650 0.05135 0.07783 2.90709 D10 -0.33155 0.00020 0.02945 0.05943 0.08886 -0.24270 D11 0.67639 0.00018 0.03424 0.05874 0.09299 0.76939 D12 -2.48443 0.00027 0.03720 0.06682 0.10403 -2.38040 D13 2.66976 -0.00046 0.01932 0.01019 0.02952 2.69928 D14 -0.50360 -0.00042 0.01746 0.00914 0.02661 -0.47699 D15 -1.64601 0.00014 0.01856 0.01845 0.03702 -1.60898 D16 1.46382 0.00018 0.01670 0.01740 0.03411 1.49794 D17 0.41183 0.00020 0.01083 0.01742 0.02824 0.44007 D18 -2.76153 0.00024 0.00898 0.01637 0.02533 -2.73620 D19 -1.05144 0.00040 -0.01179 -0.00211 -0.01409 -1.06554 D20 2.14451 0.00036 -0.03736 -0.04724 -0.08439 2.06013 D21 -3.12335 -0.00035 -0.01032 -0.01451 -0.02499 3.13485 D22 0.07260 -0.00039 -0.03590 -0.05964 -0.09528 -0.02268 D23 1.09812 -0.00026 -0.00630 -0.01435 -0.02092 1.07720 D24 -1.98912 -0.00029 -0.03187 -0.05948 -0.09121 -2.08033 D25 -3.09211 -0.00010 -0.00189 -0.00361 -0.00545 -3.09756 D26 0.01753 -0.00016 -0.00138 -0.00451 -0.00584 0.01169 D27 0.00646 -0.00018 0.00562 -0.00418 0.00143 0.00789 D28 3.11610 -0.00023 0.00613 -0.00508 0.00103 3.11713 D29 3.09466 0.00004 0.00223 0.00350 0.00577 3.10043 D30 -0.05165 -0.00002 0.00465 0.00189 0.00658 -0.04507 D31 -0.00352 0.00018 -0.00529 0.00464 -0.00065 -0.00417 D32 3.13335 0.00013 -0.00287 0.00304 0.00016 3.13351 D33 -0.00536 0.00007 -0.00253 0.00124 -0.00128 -0.00664 D34 3.13380 -0.00001 -0.00043 0.00031 -0.00012 3.13368 D35 -3.11484 0.00012 -0.00301 0.00221 -0.00078 -3.11562 D36 0.02432 0.00004 -0.00091 0.00128 0.00038 0.02470 D37 0.00123 0.00004 -0.00096 0.00131 0.00034 0.00157 D38 -3.13886 -0.00005 0.00039 -0.00158 -0.00120 -3.14005 D39 -3.13791 0.00012 -0.00307 0.00224 -0.00083 -3.13874 D40 0.00519 0.00003 -0.00172 -0.00065 -0.00236 0.00282 D41 0.00174 -0.00004 0.00131 -0.00086 0.00045 0.00218 D42 -3.13803 -0.00004 0.00117 -0.00074 0.00044 -3.13759 D43 -3.14136 0.00005 -0.00004 0.00203 0.00198 -3.13938 D44 0.00206 0.00005 -0.00018 0.00215 0.00197 0.00403 D45 -0.00057 -0.00007 0.00185 -0.00214 -0.00028 -0.00085 D46 -3.13749 -0.00002 -0.00056 -0.00057 -0.00110 -3.13859 D47 3.13921 -0.00007 0.00199 -0.00226 -0.00027 3.13894 D48 0.00228 -0.00002 -0.00042 -0.00069 -0.00109 0.00119 D49 3.12700 0.00009 0.00308 0.00803 0.01111 3.13811 D50 -0.01002 0.00006 0.00122 0.00551 0.00673 -0.00330 D51 0.00417 0.00000 0.00020 0.00016 0.00036 0.00452 D52 -3.13286 -0.00002 -0.00166 -0.00236 -0.00402 -3.13689 D53 -3.12436 -0.00011 -0.00372 -0.00950 -0.01323 -3.13759 D54 0.03106 -0.00012 -0.00630 -0.01160 -0.01789 0.01317 D55 -0.00190 -0.00002 -0.00080 -0.00146 -0.00226 -0.00416 D56 -3.12967 -0.00003 -0.00337 -0.00356 -0.00692 -3.13659 D57 -0.00434 0.00002 0.00054 0.00148 0.00202 -0.00232 D58 3.13774 0.00001 0.00004 0.00039 0.00043 3.13817 D59 3.13270 0.00005 0.00239 0.00400 0.00639 3.13909 D60 -0.00841 0.00004 0.00189 0.00291 0.00481 -0.00360 D61 0.00218 -0.00003 -0.00067 -0.00181 -0.00248 -0.00030 D62 -3.14133 -0.00003 -0.00066 -0.00157 -0.00223 3.13962 D63 -3.13990 -0.00002 -0.00017 -0.00072 -0.00089 -3.14079 D64 -0.00023 -0.00002 -0.00016 -0.00048 -0.00064 -0.00087 D65 0.00008 0.00002 0.00008 0.00051 0.00058 0.00067 D66 3.13661 0.00000 0.00037 0.00033 0.00071 3.13731 D67 -3.13959 0.00002 0.00006 0.00027 0.00034 -3.13925 D68 -0.00307 0.00000 0.00036 0.00010 0.00046 -0.00261 D69 -0.00021 0.00001 0.00066 0.00114 0.00180 0.00159 D70 3.12769 0.00002 0.00320 0.00319 0.00640 3.13409 D71 -3.13676 0.00002 0.00037 0.00131 0.00167 -3.13508 D72 -0.00886 0.00003 0.00291 0.00336 0.00627 -0.00259 D73 3.10394 0.00002 0.00052 0.00009 0.00060 3.10454 D74 -0.05353 0.00001 0.00001 -0.00056 -0.00057 -0.05410 D75 -0.00677 -0.00002 0.00241 0.00118 0.00359 -0.00319 D76 3.11894 -0.00004 0.00189 0.00052 0.00242 3.12136 D77 -3.10027 -0.00002 -0.00065 -0.00014 -0.00081 -3.10109 D78 0.05455 -0.00006 -0.00361 -0.00382 -0.00744 0.04712 D79 0.00915 0.00002 -0.00250 -0.00116 -0.00366 0.00549 D80 -3.11921 -0.00002 -0.00545 -0.00484 -0.01028 -3.12949 D81 0.00052 0.00002 -0.00048 -0.00011 -0.00060 -0.00008 D82 3.13077 0.00004 -0.00134 0.00021 -0.00113 3.12964 D83 -3.12498 0.00003 0.00003 0.00056 0.00058 -3.12440 D84 0.00527 0.00006 -0.00083 0.00088 0.00004 0.00531 D85 0.00341 0.00000 -0.00136 -0.00099 -0.00235 0.00106 D86 3.13662 -0.00002 -0.00083 -0.00093 -0.00176 3.13486 D87 -3.12680 -0.00003 -0.00050 -0.00130 -0.00181 -3.12860 D88 0.00641 -0.00005 0.00003 -0.00124 -0.00122 0.00519 D89 -0.00103 0.00000 0.00127 0.00100 0.00227 0.00124 D90 3.13261 -0.00002 0.00195 0.00097 0.00291 3.13553 D91 -3.13425 0.00002 0.00075 0.00094 0.00169 -3.13256 D92 -0.00060 0.00000 0.00142 0.00091 0.00233 0.00173 D93 -0.00527 -0.00001 0.00067 0.00008 0.00074 -0.00453 D94 3.12317 0.00004 0.00360 0.00373 0.00732 3.13049 D95 -3.13895 0.00001 0.00000 0.00011 0.00010 -3.13884 D96 -0.01051 0.00005 0.00293 0.00376 0.00668 -0.00382 D97 3.11492 0.00071 0.00483 0.01246 0.01700 3.13192 D98 -0.02598 0.00005 0.01042 0.00442 0.01455 -0.01144 D99 -0.08222 0.00073 0.03050 0.05822 0.08901 0.00678 D100 3.06005 0.00007 0.03609 0.05017 0.08655 -3.13658 D101 3.11116 -0.00006 -0.00102 0.00016 -0.00087 3.11029 D102 -0.03108 0.00056 -0.00631 0.00775 0.00145 -0.02963 D103 -3.13740 -0.00002 0.00486 0.00554 0.01040 -3.12700 D104 -1.01988 0.00002 0.00425 0.00626 0.01051 -1.00937 D105 1.02701 0.00002 0.00478 0.00629 0.01107 1.03808 D106 -3.13889 0.00002 0.00142 -0.00206 -0.00063 -3.13953 D107 -1.04867 0.00002 0.00115 -0.00213 -0.00098 -1.04965 D108 1.05313 0.00003 0.00120 -0.00215 -0.00095 1.05218 D109 1.05323 -0.00004 0.00180 -0.00299 -0.00120 1.05203 D110 -3.13973 -0.00004 0.00152 -0.00307 -0.00155 -3.14128 D111 -1.03794 -0.00003 0.00157 -0.00308 -0.00151 -1.03945 D112 -1.04620 -0.00003 0.00262 -0.00250 0.00012 -1.04608 D113 1.04403 -0.00003 0.00234 -0.00257 -0.00023 1.04380 D114 -3.13736 -0.00002 0.00239 -0.00259 -0.00020 -3.13756 Item Value Threshold Converged? Maximum Force 0.001458 0.000450 NO RMS Force 0.000282 0.000300 YES Maximum Displacement 0.488893 0.001800 NO RMS Displacement 0.099107 0.001200 NO Predicted change in Energy=-2.645523D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.039278 -0.155171 0.005361 2 6 0 0.012318 0.012189 1.835633 3 6 0 1.088129 -0.484286 2.585003 4 6 0 1.060316 -0.413443 3.972419 5 6 0 -0.026941 0.155488 4.628871 6 6 0 -1.093203 0.654530 3.890065 7 6 0 -1.075829 0.583756 2.500670 8 1 0 -1.913622 0.980099 1.943907 9 1 0 -1.942179 1.102502 4.391825 10 1 0 -0.043042 0.209549 5.710553 11 1 0 1.893737 -0.806862 4.541324 12 1 0 1.922783 -0.948256 2.077752 13 6 0 -1.467018 0.662614 -0.622731 14 6 0 -2.682491 -0.030196 -0.611751 15 6 0 -3.840603 0.576636 -1.081716 16 6 0 -3.801379 1.881357 -1.565299 17 6 0 -2.598289 2.576665 -1.576351 18 6 0 -1.436394 1.971565 -1.106731 19 1 0 -0.505004 2.521239 -1.127271 20 1 0 -2.558355 3.590528 -1.954518 21 1 0 -4.705127 2.351523 -1.932780 22 1 0 -4.774288 0.028190 -1.070625 23 1 0 -2.722626 -1.043940 -0.235464 24 6 0 1.464513 0.858312 -0.527365 25 6 0 2.090534 0.546444 -1.733882 26 6 0 3.148389 1.321957 -2.191761 27 6 0 3.588227 2.413526 -1.448819 28 6 0 2.968283 2.728596 -0.244010 29 6 0 1.910595 1.952002 0.218038 30 1 0 1.439757 2.196846 1.161293 31 1 0 3.310947 3.573718 0.340059 32 1 0 4.417215 3.012937 -1.804759 33 1 0 3.636821 1.067048 -3.124060 34 1 0 1.753235 -0.313592 -2.298539 35 6 0 0.027201 -1.739424 -0.636002 36 6 0 1.084593 -2.625815 -0.330378 37 8 0 0.932053 -3.859707 -0.904105 38 6 0 1.991607 -4.799898 -0.668022 39 6 0 1.639163 -6.079519 -1.399925 40 1 0 2.422327 -6.824738 -1.243449 41 1 0 0.696547 -6.491091 -1.034818 42 1 0 1.542319 -5.903269 -2.472589 43 1 0 2.933244 -4.378440 -1.025259 44 1 0 2.094724 -4.966544 0.405464 45 8 0 2.067305 -2.365649 0.373061 46 1 0 -0.802317 -2.038500 -1.254853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.838105 0.000000 3 C 2.804097 1.401932 0.000000 4 C 4.104482 2.417709 1.389501 0.000000 5 C 4.634409 2.797188 2.414558 1.391668 0.000000 6 C 4.126628 2.419808 2.785372 2.405201 1.389889 7 C 2.831262 1.397508 2.414651 2.779130 2.410979 8 H 2.976679 2.158197 3.400873 3.860197 3.383575 9 H 4.974835 3.397493 3.868497 3.389538 2.149689 10 H 5.717431 3.880338 3.395588 2.150960 1.083151 11 H 4.943549 3.395783 2.140152 1.083061 2.150066 12 H 2.910563 2.151965 1.081304 2.149334 3.395274 13 C 1.825432 2.941945 4.258370 5.353570 5.469033 14 C 2.793648 3.640532 4.964172 5.930437 5.877971 15 C 4.095211 4.865647 6.234002 7.109398 6.879839 16 C 4.622236 5.440994 6.835830 7.718064 7.456055 17 C 4.113575 5.003343 6.346335 7.288003 7.139938 18 C 2.817332 3.820396 5.102286 6.141627 6.179145 19 H 2.956733 3.916855 5.035100 6.088466 6.241674 20 H 4.961762 5.811894 7.106913 8.015931 7.845290 21 H 5.705198 6.475160 7.874896 8.703834 8.352440 22 H 4.935766 5.599838 6.927784 7.724632 7.418745 23 H 2.911361 3.589536 4.773898 5.693369 5.689210 24 C 1.828178 2.899750 3.410435 4.693483 5.413425 25 C 2.779366 4.164834 4.551921 5.877465 6.717230 26 C 4.083603 5.269756 5.506782 6.735634 7.613435 27 C 4.616046 5.416749 5.560533 6.616034 7.423375 28 C 4.117932 4.521230 4.675564 5.593838 6.271940 29 C 2.826169 3.159580 3.494920 4.518150 5.141688 30 H 2.971447 2.695374 3.055987 3.854868 4.282808 31 H 4.971966 5.079586 5.142771 5.844385 6.420258 32 H 5.699103 6.454461 6.525595 7.508971 8.325091 33 H 4.922337 6.232841 6.441729 7.693519 8.623343 34 H 2.875882 4.497589 4.931581 6.309915 7.167851 35 C 1.709196 3.029413 3.616049 4.905414 5.595758 36 C 2.703606 3.577770 3.617403 4.838309 5.793557 37 O 3.917622 4.831527 4.857129 5.972744 6.903281 38 C 5.083161 5.774258 5.479321 6.453060 7.529108 39 C 6.295424 7.086915 6.891294 7.829531 8.831625 40 H 7.191772 7.876069 7.525854 8.376459 9.444926 41 H 6.454291 7.141450 7.024113 7.883055 8.762296 42 H 6.437391 7.476250 7.426366 8.479896 9.465826 43 H 5.222377 5.999511 5.621644 6.648747 7.828690 44 H 5.247309 5.582972 5.084708 5.875703 6.969493 45 O 3.022302 3.466439 3.064474 4.216695 5.371585 46 H 2.417303 3.797375 4.553446 5.782264 6.327164 6 7 8 9 10 6 C 0.000000 7 C 1.391305 0.000000 8 H 2.136964 1.081189 0.000000 9 H 1.083145 2.143858 2.451143 0.000000 10 H 2.148260 3.392643 4.275563 2.478533 0.000000 11 H 3.388453 3.862176 4.943256 4.287455 2.480182 12 H 3.866467 3.393758 4.295866 4.949593 4.289781 13 C 4.528259 3.148791 2.624477 5.056190 6.507185 14 C 4.822969 3.556046 2.853637 5.183323 6.855340 15 C 5.680923 4.525209 3.609769 5.817233 7.790451 16 C 6.212916 5.064040 4.085391 6.288925 8.358114 17 C 5.986785 4.786614 3.925558 6.182457 8.076602 18 C 5.178835 3.881928 3.243014 5.589742 7.177847 19 H 5.385558 4.152305 3.713684 5.876965 7.232783 20 H 6.702679 5.575595 4.735793 6.844416 8.747064 21 H 7.059129 5.996022 4.970111 7.013884 9.205630 22 H 6.208957 5.171210 4.263443 6.246067 8.270547 23 H 4.749717 3.584379 3.082350 5.160244 6.641274 24 C 5.108534 3.962034 4.187339 5.988623 6.450212 25 C 6.463485 5.287596 5.454122 7.355016 7.751468 26 C 7.444807 6.356718 6.545575 8.325001 8.594722 27 C 7.315294 6.379650 6.620849 8.149681 8.324676 28 C 6.155322 5.337457 5.628252 6.946063 7.132356 29 C 4.918334 4.000154 4.306721 5.743346 6.084452 30 H 4.029990 3.274776 3.652137 4.803272 5.181101 31 H 6.365590 5.731659 6.049405 7.079482 7.170013 32 H 8.267878 7.389937 7.633114 9.082363 9.177843 33 H 8.470020 7.353926 7.516599 9.360290 9.608698 34 H 6.880283 5.642805 5.754809 7.773184 8.224710 35 C 5.241336 4.056175 4.221200 6.101971 6.639441 36 C 5.771966 4.794122 5.211936 6.735050 6.767842 37 O 6.889417 5.947138 6.295455 7.805870 7.827091 38 C 7.748742 6.959419 7.448581 8.712925 8.361852 39 C 8.988728 8.184440 8.581474 9.897060 9.640596 40 H 9.728894 9.007848 9.480252 10.660505 10.193988 41 H 8.861015 8.105212 8.456032 9.699175 9.536540 42 H 9.509683 8.583094 8.878610 10.408782 10.336524 43 H 8.105768 7.288912 7.811657 9.118951 8.676352 44 H 7.341784 6.726673 7.334589 8.307886 7.714009 45 O 5.610669 4.806767 5.432252 6.652406 6.290789 46 H 5.814397 4.588572 4.536409 6.561262 7.358472 11 12 13 14 15 11 H 0.000000 12 H 2.467797 0.000000 13 C 6.334153 4.623663 0.000000 14 C 6.935362 5.411543 1.399100 0.000000 15 C 8.149558 6.747159 2.419083 1.389366 0.000000 16 C 8.772212 7.351501 2.796965 2.411473 1.392009 17 C 8.309783 6.798355 2.419247 2.780876 2.405852 18 C 7.121092 5.472692 1.395903 2.409318 2.779690 19 H 6.997369 5.310717 2.152793 3.393675 3.861318 20 H 9.019652 7.545883 3.396668 3.863687 3.389615 21 H 9.769054 8.420338 3.879947 3.392457 2.149869 22 H 8.755218 7.464348 3.397225 2.142333 1.082905 23 H 6.647159 5.190371 2.153800 1.082072 2.142961 24 C 5.352442 3.203175 2.939603 4.241958 5.341432 25 C 6.422489 4.097660 3.728851 4.936948 5.966961 26 C 7.172199 4.988458 4.919204 6.190630 7.115737 27 C 7.008852 5.148979 5.413282 6.781914 7.661361 28 C 6.045951 4.472459 4.907506 6.299001 7.189828 29 C 5.128587 3.445312 3.711830 5.070906 6.054525 30 H 4.544553 3.311325 3.739779 5.009623 5.961406 31 H 6.232864 5.039328 5.677186 7.058005 7.883439 32 H 7.825061 6.081705 6.445573 7.815993 8.640018 33 H 8.081336 5.835942 5.698192 6.888348 7.766823 34 H 6.859066 4.425322 3.759168 4.754075 5.793461 35 C 5.581964 3.403474 2.828896 3.203822 4.530199 36 C 5.262773 3.052189 4.172524 4.583375 5.922648 37 O 6.316439 4.283639 5.126997 5.274044 6.518506 38 C 6.564389 4.730662 6.465538 6.678354 7.943106 39 C 7.947588 6.205202 7.463829 7.476109 8.627484 40 H 8.364081 6.768528 8.460068 8.521972 9.696948 41 H 8.052148 6.474162 7.485074 7.303427 8.398851 42 H 8.677087 6.738139 7.455797 7.470256 8.538123 43 H 6.695042 4.734540 6.703474 7.114400 8.392912 44 H 5.869300 4.355772 6.740224 6.944353 8.256310 45 O 4.453579 2.221680 4.759561 5.383749 6.758461 46 H 6.510093 4.440840 2.852617 2.825228 4.012492 16 17 18 19 20 16 C 0.000000 17 C 1.389605 0.000000 18 C 2.410722 1.391650 0.000000 19 H 3.386356 2.141632 1.081689 0.000000 20 H 2.148923 1.082831 2.144430 2.458448 0.000000 21 H 1.082985 2.148603 3.392837 4.280033 2.478757 22 H 2.150693 3.389020 3.862584 4.944218 4.287410 23 H 3.389622 3.862929 3.392164 4.292281 4.945749 24 C 5.463840 4.534255 3.160737 2.646547 5.068060 25 C 6.043596 5.111915 3.855322 3.317320 5.561232 26 C 7.000333 5.914163 4.755997 3.989824 6.145699 27 C 7.409660 6.189981 5.055608 4.107254 6.278657 28 C 6.949241 5.725814 4.551765 3.589829 5.849145 29 C 5.984307 4.892859 3.599684 2.822943 5.232235 30 H 5.916363 4.893340 3.669731 3.020736 5.256950 31 H 7.555109 6.291726 5.215107 4.221641 6.301910 32 H 8.299585 7.032767 5.986354 4.992895 7.001044 33 H 7.643275 6.599314 5.534011 4.822505 6.790875 34 H 6.017406 5.273604 4.100741 3.808908 5.826689 35 C 5.350857 5.138685 4.016856 4.321786 6.068935 36 C 6.761091 6.494757 5.300378 5.445551 7.385921 37 O 7.470098 7.371710 6.297168 6.544571 8.294113 38 C 8.888361 8.735325 7.602392 7.748744 9.631016 39 C 9.643775 9.639328 8.623512 8.868192 10.556350 40 H 10.706737 10.663199 9.606424 9.794390 11.566788 41 H 9.518962 9.662992 8.727609 9.092545 10.633874 42 H 9.485710 9.479302 8.529438 8.773469 10.354521 43 H 9.210421 8.903654 7.708627 7.709574 9.722429 44 H 9.248875 9.102306 7.930503 8.073088 10.022182 45 O 7.499050 7.070675 5.768632 5.722713 7.892427 46 H 4.945303 4.962724 4.062587 4.571203 5.937942 21 22 23 24 25 21 H 0.000000 22 H 2.479107 0.000000 23 H 4.282565 2.460950 0.000000 24 C 6.501486 6.317189 4.608243 0.000000 25 C 7.034122 6.916233 5.285933 1.394578 0.000000 26 C 7.924947 8.105528 6.625208 2.412596 1.389291 27 C 8.307694 8.704282 7.297477 2.788894 2.410465 28 C 7.866089 8.241535 6.827778 2.416522 2.784233 29 C 6.968027 7.074558 5.536070 1.396700 2.412045 30 H 6.881628 6.949740 5.457019 2.154959 3.395493 31 H 8.421223 8.940460 7.619580 3.396347 3.867173 32 H 9.147184 9.691822 8.360519 3.872028 3.391468 33 H 8.523914 8.720240 7.296768 3.391949 2.143508 34 H 6.996217 6.650800 4.982270 2.143310 1.082714 35 C 6.388459 5.134945 2.864555 2.970841 3.269231 36 C 7.801438 6.474426 4.123863 3.510311 3.611782 37 O 8.450759 6.906938 4.661791 4.762893 4.630849 38 C 9.878698 8.321650 6.043039 5.684448 5.452450 39 C 10.564867 8.862556 6.763004 6.994666 6.649709 40 H 11.639568 9.939002 7.804115 7.775568 7.394926 41 H 10.400781 8.510719 6.480830 7.406822 7.208244 42 H 10.366464 8.777655 6.841605 7.036258 6.514984 43 H 10.220602 8.878429 6.612982 5.461560 5.046463 44 H 10.259603 8.620298 6.245356 5.932645 5.913531 45 O 8.569390 7.390676 5.006062 3.401184 3.594444 46 H 5.913020 4.481261 2.390792 3.749570 3.908963 26 27 28 29 30 26 C 0.000000 27 C 1.391741 0.000000 28 C 2.409317 1.391102 0.000000 29 C 2.781406 2.409537 1.391148 0.000000 30 H 3.863654 3.387560 2.143368 1.082297 0.000000 31 H 3.392191 2.150119 1.082952 2.146122 2.464053 32 H 2.149210 1.083147 2.148533 3.391230 4.281207 33 H 1.082925 2.149837 3.391515 3.864275 4.946492 34 H 2.152412 3.395055 3.866827 3.389814 4.286141 35 C 4.640501 5.530693 5.363471 4.231214 4.551900 36 C 4.827930 5.737077 5.676748 4.683956 5.060561 37 O 5.780989 6.834137 6.927315 5.999392 6.419148 38 C 6.413815 7.429154 7.603414 6.810273 7.252955 39 C 7.595170 8.713957 8.982516 8.197365 8.665899 40 H 8.233778 9.313809 9.620975 8.912294 9.388142 41 H 8.270052 9.371522 9.528316 8.621449 8.991969 42 H 7.406903 8.625713 9.028236 8.311461 8.878484 43 H 5.822503 6.836608 7.149933 6.531928 7.088434 44 H 6.884840 7.754634 7.771750 6.923532 7.232870 45 O 4.620118 5.336006 5.209978 4.323274 4.672417 46 H 5.270535 6.255800 6.161529 5.045137 5.366825 31 32 33 34 35 31 H 0.000000 32 H 2.477610 0.000000 33 H 4.288322 2.477106 0.000000 34 H 4.949732 4.290269 2.477004 0.000000 35 C 6.321800 6.574431 5.205389 2.788587 0.000000 36 C 6.621205 6.713844 5.287321 3.109199 1.413214 37 O 7.903346 7.758271 6.042920 3.897911 2.320826 38 C 8.536646 8.259306 6.569619 4.779367 3.636814 39 C 9.950245 9.515997 7.618181 5.836645 4.692379 40 H 10.555806 10.053581 8.203169 6.629927 5.653852 41 H 10.489317 10.235367 8.374701 6.393362 4.815125 42 H 10.042525 9.392004 7.307302 5.596362 4.796482 43 H 8.077349 7.579066 5.878208 4.420029 3.944745 44 H 8.626676 8.599486 7.158200 5.392421 3.971600 45 O 6.068263 6.260524 5.145546 3.383345 2.360590 46 H 7.138605 7.284431 5.730996 3.255063 1.077277 36 37 38 39 40 36 C 0.000000 37 O 1.369277 0.000000 38 C 2.379772 1.436089 0.000000 39 C 3.657806 2.381892 1.515694 0.000000 40 H 4.500466 3.335789 2.148631 1.092329 0.000000 41 H 3.948060 2.645134 2.161448 1.091431 1.770075 42 H 3.942117 2.647397 2.162348 1.091352 1.770397 43 H 2.640467 2.070876 1.091753 2.169951 2.508589 44 H 2.653458 2.071682 1.091228 2.169258 2.505819 45 O 1.236218 2.269837 2.648613 4.137585 4.756325 46 H 2.181748 2.539263 3.971864 4.723527 5.771182 41 42 43 44 45 41 H 0.000000 42 H 1.768630 0.000000 43 H 3.076719 2.520821 0.000000 44 H 2.520627 3.076654 1.759531 0.000000 45 O 4.569505 4.570349 2.599322 2.601241 0.000000 46 H 4.703252 4.681521 4.413893 4.441052 3.315398 46 46 H 0.000000 Stoichiometry C22H21O2P Framework group C1[X(C22H21O2P)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.221863 -0.029807 -0.212058 2 6 0 -0.534050 -1.348371 1.029940 3 6 0 0.367662 -1.518715 2.089805 4 6 0 0.175656 -2.543831 3.007946 5 6 0 -0.912841 -3.402898 2.889966 6 6 0 -1.812894 -3.234301 1.844370 7 6 0 -1.625989 -2.213321 0.917874 8 1 0 -2.338838 -2.096967 0.113339 9 1 0 -2.665140 -3.895565 1.746335 10 1 0 -1.058741 -4.199551 3.609183 11 1 0 0.882778 -2.670499 3.818474 12 1 0 1.227025 -0.867258 2.169281 13 6 0 -1.625707 -0.058891 -1.378497 14 6 0 -1.635378 -0.991281 -2.421587 15 6 0 -2.696904 -1.031774 -3.317053 16 6 0 -3.761964 -0.145748 -3.181791 17 6 0 -3.760617 0.780966 -2.146320 18 6 0 -2.698669 0.824429 -1.247950 19 1 0 -2.706441 1.555213 -0.450488 20 1 0 -4.583328 1.476368 -2.036379 21 1 0 -4.587358 -0.178100 -3.882173 22 1 0 -2.690539 -1.756258 -4.121891 23 1 0 -0.812712 -1.685339 -2.532863 24 6 0 -0.340145 1.529765 0.734503 25 6 0 0.342923 2.649984 0.261876 26 6 0 0.240324 3.863238 0.930918 27 6 0 -0.544481 3.966476 2.075630 28 6 0 -1.227136 2.852054 2.552299 29 6 0 -1.123873 1.635355 1.885760 30 1 0 -1.649509 0.770010 2.268187 31 1 0 -1.834438 2.926507 3.445845 32 1 0 -0.617948 4.911883 2.599096 33 1 0 0.782495 4.726020 0.564331 34 1 0 0.964129 2.558164 -0.620135 35 6 0 1.192741 -0.167825 -1.161372 36 6 0 2.459023 -0.166717 -0.533917 37 8 0 3.495639 -0.296091 -1.419134 38 6 0 4.815273 -0.262567 -0.853629 39 6 0 5.804952 -0.399354 -1.993433 40 1 0 6.825244 -0.380493 -1.603777 41 1 0 5.658939 -1.340581 -2.526342 42 1 0 5.695089 0.418341 -2.707823 43 1 0 4.951607 0.676058 -0.312963 44 1 0 4.919911 -1.073783 -0.131302 45 8 0 2.665509 -0.061197 0.680358 46 1 0 1.089104 -0.268801 -2.228887 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2100862 0.1574744 0.1550029 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 859 symmetry adapted cartesian basis functions of A symmetry. There are 809 symmetry adapted basis functions of A symmetry. 809 basis functions, 1232 primitive gaussians, 859 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2273.4974993440 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.08D-06 NBF= 809 NBsUse= 804 1.00D-06 EigRej= 8.68D-07 NBFU= 804 Initial guess from the checkpoint file: "/scratch/webmo-13362/124567/Gau-8359.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989508 -0.143965 -0.000496 0.012122 Ang= -16.61 deg. ExpMin= 3.48D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1343.09657967 A.U. after 14 cycles NFock= 14 Conv=0.24D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000695297 -0.000853835 0.000334368 2 6 0.000350784 -0.000059542 0.000390041 3 6 -0.000715671 -0.000027157 0.000224195 4 6 -0.000085736 0.000385073 -0.000424418 5 6 -0.000199163 0.000004989 -0.000452958 6 6 0.000185154 0.000012315 0.000370561 7 6 0.000442033 -0.000064309 0.000066425 8 1 -0.000446088 0.000068360 -0.000603709 9 1 -0.000249893 0.000151761 0.000195523 10 1 0.000006995 0.000017492 0.000397061 11 1 0.000255860 -0.000150224 0.000223325 12 1 0.000053707 -0.000123829 -0.000188158 13 6 -0.000008364 0.000862831 0.000116282 14 6 -0.000351869 0.000085633 -0.000090054 15 6 0.000202191 0.000123841 -0.000107080 16 6 0.000219607 -0.000369950 0.000222281 17 6 0.000271074 -0.000504116 0.000155993 18 6 -0.000178980 0.000197354 -0.000032685 19 1 0.000169971 0.000135841 -0.000137160 20 1 0.000002650 0.000350970 -0.000113227 21 1 -0.000296143 0.000173074 -0.000110314 22 1 -0.000304934 -0.000147000 -0.000002631 23 1 -0.000168443 -0.000383885 0.000162123 24 6 0.000227973 0.001448065 0.000705870 25 6 0.000338913 0.000186268 0.000111595 26 6 0.000348487 0.000145738 0.000132377 27 6 -0.000301160 -0.000301786 -0.000081560 28 6 -0.000464012 -0.000518380 -0.000100757 29 6 0.000575275 0.000447002 -0.000768079 30 1 0.000019447 -0.000077158 0.000417727 31 1 0.000150786 0.000267232 0.000235311 32 1 0.000264150 0.000225886 -0.000114894 33 1 0.000133438 0.000028632 -0.000368190 34 1 -0.000123185 -0.000338338 -0.000090430 35 6 -0.001583833 0.001214224 0.000285771 36 6 0.003623366 -0.000286368 0.003907532 37 8 -0.000059654 -0.000650362 -0.001302799 38 6 -0.000223483 -0.000477899 -0.000516619 39 6 0.000033250 0.000356220 0.000401760 40 1 0.000254474 -0.000238906 0.000029642 41 1 -0.000268242 -0.000108109 0.000124150 42 1 -0.000002286 0.000086257 -0.000376056 43 1 0.000382969 0.000144869 -0.000085383 44 1 0.000006567 0.000001621 0.000706601 45 8 -0.001778197 -0.001122859 -0.003230011 46 1 -0.000014485 -0.000317538 -0.000619344 ------------------------------------------------------------------- Cartesian Forces: Max 0.003907532 RMS 0.000680222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003485606 RMS 0.000483110 Search for a local minimum. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -2.18D-04 DEPred=-2.65D-04 R= 8.24D-01 TightC=F SS= 1.41D+00 RLast= 4.26D-01 DXNew= 1.6464D+00 1.2788D+00 Trust test= 8.24D-01 RLast= 4.26D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00149 0.00322 0.01198 0.01255 0.01361 Eigenvalues --- 0.01505 0.01640 0.01966 0.02145 0.02174 Eigenvalues --- 0.02210 0.02460 0.02809 0.02819 0.02824 Eigenvalues --- 0.02827 0.02831 0.02832 0.02834 0.02842 Eigenvalues --- 0.02845 0.02845 0.02848 0.02854 0.02857 Eigenvalues --- 0.02859 0.02859 0.02861 0.02861 0.02864 Eigenvalues --- 0.02864 0.02866 0.02868 0.02868 0.02872 Eigenvalues --- 0.02908 0.05272 0.05502 0.05604 0.05624 Eigenvalues --- 0.06695 0.06986 0.07373 0.08529 0.11317 Eigenvalues --- 0.13657 0.15798 0.15875 0.15936 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16006 0.16011 0.16026 0.16042 Eigenvalues --- 0.16574 0.17367 0.21651 0.21975 0.21996 Eigenvalues --- 0.22001 0.22003 0.22014 0.22042 0.22259 Eigenvalues --- 0.23458 0.23484 0.23559 0.24382 0.24962 Eigenvalues --- 0.25051 0.25504 0.25821 0.26364 0.26458 Eigenvalues --- 0.26598 0.27559 0.29112 0.31744 0.31880 Eigenvalues --- 0.32119 0.32135 0.32276 0.32852 0.33210 Eigenvalues --- 0.33220 0.33233 0.33249 0.33257 0.33265 Eigenvalues --- 0.33273 0.33281 0.33299 0.33316 0.33321 Eigenvalues --- 0.33358 0.33439 0.33453 0.34505 0.36467 Eigenvalues --- 0.43383 0.50370 0.50394 0.50438 0.50507 Eigenvalues --- 0.50560 0.50577 0.51136 0.55955 0.56085 Eigenvalues --- 0.56181 0.56379 0.56517 0.56600 0.56651 Eigenvalues --- 0.56687 0.56841 0.56877 0.56923 0.57482 Eigenvalues --- 0.58165 1.03002 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-9.13711723D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81425 0.43538 -0.24963 Iteration 1 RMS(Cart)= 0.05192840 RMS(Int)= 0.00068658 Iteration 2 RMS(Cart)= 0.00117976 RMS(Int)= 0.00004059 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00004059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.47352 0.00022 0.00012 0.00097 0.00109 3.47460 R2 3.44957 0.00058 -0.00075 0.00026 -0.00048 3.44908 R3 3.45476 0.00173 -0.00176 0.00303 0.00127 3.45603 R4 3.22991 0.00153 0.00147 0.00185 0.00332 3.23323 R5 2.64927 -0.00056 0.00034 0.00006 0.00040 2.64966 R6 2.64091 0.00006 -0.00033 0.00035 0.00002 2.64093 R7 2.62578 -0.00002 0.00006 -0.00038 -0.00032 2.62546 R8 2.04337 0.00018 -0.00072 0.00138 0.00066 2.04403 R9 2.62987 0.00022 -0.00018 0.00088 0.00069 2.63056 R10 2.04669 0.00037 -0.00027 0.00057 0.00030 2.04699 R11 2.62651 -0.00013 -0.00014 -0.00010 -0.00024 2.62627 R12 2.04686 0.00040 -0.00024 0.00055 0.00031 2.04717 R13 2.62918 0.00035 -0.00021 0.00128 0.00107 2.63025 R14 2.04685 0.00035 -0.00024 0.00048 0.00024 2.04709 R15 2.04315 0.00068 -0.00023 0.00099 0.00076 2.04391 R16 2.64392 0.00067 -0.00043 0.00157 0.00114 2.64505 R17 2.63788 0.00013 -0.00004 -0.00010 -0.00014 2.63774 R18 2.62552 -0.00006 -0.00008 -0.00022 -0.00030 2.62522 R19 2.04482 0.00042 -0.00026 0.00096 0.00070 2.04552 R20 2.63052 -0.00015 0.00001 0.00041 0.00041 2.63093 R21 2.04639 0.00034 -0.00024 0.00041 0.00017 2.04656 R22 2.62597 0.00020 -0.00016 0.00020 0.00005 2.62602 R23 2.04655 0.00036 -0.00026 0.00050 0.00025 2.04679 R24 2.62984 -0.00019 0.00005 0.00024 0.00029 2.63013 R25 2.04625 0.00037 -0.00027 0.00052 0.00025 2.04650 R26 2.04410 0.00022 -0.00030 0.00062 0.00032 2.04442 R27 2.63537 0.00053 -0.00030 0.00115 0.00085 2.63622 R28 2.63938 0.00011 -0.00020 0.00039 0.00020 2.63958 R29 2.62538 0.00035 -0.00023 0.00050 0.00027 2.62565 R30 2.04603 0.00036 -0.00022 0.00012 -0.00010 2.04593 R31 2.63001 -0.00022 -0.00003 0.00021 0.00019 2.63020 R32 2.04643 0.00037 -0.00023 0.00045 0.00022 2.04665 R33 2.62880 0.00014 -0.00013 0.00007 -0.00006 2.62874 R34 2.04685 0.00036 -0.00026 0.00055 0.00028 2.04714 R35 2.62889 -0.00024 0.00004 -0.00006 -0.00002 2.62887 R36 2.04648 0.00038 -0.00030 0.00058 0.00028 2.04677 R37 2.04525 0.00034 -0.00022 0.00028 0.00005 2.04530 R38 2.67059 0.00287 -0.00118 0.00241 0.00123 2.67182 R39 2.03576 0.00045 -0.00032 0.00105 0.00073 2.03649 R40 2.58756 0.00120 -0.00064 0.00081 0.00017 2.58773 R41 2.33611 -0.00349 0.00083 -0.00066 0.00017 2.33628 R42 2.71381 0.00036 -0.00028 0.00037 0.00009 2.71390 R43 2.86425 -0.00018 0.00024 -0.00064 -0.00040 2.86385 R44 2.06311 0.00041 -0.00031 0.00042 0.00011 2.06322 R45 2.06212 0.00070 -0.00049 0.00141 0.00091 2.06304 R46 2.06420 0.00035 -0.00027 0.00055 0.00029 2.06449 R47 2.06251 0.00032 -0.00022 0.00041 0.00019 2.06270 R48 2.06236 0.00038 -0.00027 0.00058 0.00031 2.06267 A1 1.86473 -0.00064 -0.00233 -0.00149 -0.00380 1.86093 A2 1.82463 -0.00017 0.00166 -0.00228 -0.00062 1.82401 A3 2.04647 0.00080 0.00262 0.00607 0.00872 2.05518 A4 1.86992 0.00007 0.00018 -0.00052 -0.00039 1.86953 A5 1.85491 -0.00023 -0.00205 -0.00147 -0.00352 1.85139 A6 1.99326 0.00008 -0.00039 -0.00079 -0.00121 1.99204 A7 2.08145 0.00097 0.00199 -0.00428 -0.00232 2.07913 A8 2.12058 -0.00105 -0.00161 0.00393 0.00230 2.12288 A9 2.08057 0.00009 -0.00023 0.00045 0.00020 2.08077 A10 2.09475 -0.00006 -0.00011 -0.00026 -0.00037 2.09438 A11 2.08695 -0.00009 0.00014 -0.00179 -0.00165 2.08530 A12 2.10103 0.00015 -0.00002 0.00212 0.00210 2.10312 A13 2.10305 0.00011 0.00020 0.00025 0.00045 2.10350 A14 2.08353 -0.00002 -0.00014 -0.00008 -0.00022 2.08332 A15 2.09660 -0.00009 -0.00006 -0.00018 -0.00023 2.09637 A16 2.08909 0.00003 -0.00021 0.00019 -0.00002 2.08907 A17 2.09795 -0.00002 0.00022 -0.00021 0.00001 2.09797 A18 2.09614 -0.00001 -0.00001 0.00002 0.00001 2.09615 A19 2.09784 -0.00030 0.00010 -0.00043 -0.00033 2.09751 A20 2.09851 0.00012 0.00000 0.00029 0.00029 2.09880 A21 2.08683 0.00019 -0.00010 0.00014 0.00004 2.08687 A22 2.10105 0.00014 0.00025 -0.00017 0.00008 2.10113 A23 2.10392 -0.00038 -0.00030 -0.00032 -0.00063 2.10329 A24 2.07822 0.00024 0.00006 0.00049 0.00054 2.07876 A25 2.08556 -0.00021 -0.00035 -0.00049 -0.00085 2.08471 A26 2.11916 0.00021 0.00028 -0.00015 0.00011 2.11927 A27 2.07844 0.00001 0.00008 0.00069 0.00077 2.07920 A28 2.10043 -0.00001 -0.00010 -0.00020 -0.00029 2.10014 A29 2.09309 0.00016 -0.00030 0.00144 0.00113 2.09422 A30 2.08967 -0.00014 0.00041 -0.00125 -0.00084 2.08883 A31 2.09833 -0.00010 0.00012 -0.00047 -0.00035 2.09798 A32 2.08751 0.00008 -0.00008 0.00040 0.00033 2.08784 A33 2.09735 0.00003 -0.00004 0.00007 0.00003 2.09737 A34 2.08995 0.00013 0.00000 0.00042 0.00043 2.09038 A35 2.09588 -0.00005 -0.00004 -0.00023 -0.00027 2.09560 A36 2.09736 -0.00008 0.00004 -0.00019 -0.00016 2.09720 A37 2.09740 0.00016 -0.00019 0.00047 0.00028 2.09767 A38 2.09810 -0.00009 0.00006 -0.00010 -0.00005 2.09805 A39 2.08768 -0.00007 0.00013 -0.00036 -0.00023 2.08745 A40 2.10181 -0.00018 0.00009 -0.00092 -0.00083 2.10099 A41 2.09669 0.00017 0.00005 0.00002 0.00007 2.09676 A42 2.08465 0.00001 -0.00013 0.00089 0.00075 2.08540 A43 2.06927 -0.00047 0.00068 0.00061 0.00130 2.07057 A44 2.12654 0.00089 -0.00095 0.00042 -0.00053 2.12601 A45 2.08686 -0.00042 0.00025 -0.00104 -0.00080 2.08607 A46 2.09683 0.00029 -0.00023 0.00071 0.00047 2.09730 A47 2.08172 -0.00023 0.00031 -0.00088 -0.00056 2.08116 A48 2.10451 -0.00006 -0.00008 0.00018 0.00010 2.10460 A49 2.09730 -0.00021 0.00018 -0.00038 -0.00020 2.09711 A50 2.08952 0.00017 -0.00018 0.00043 0.00025 2.08976 A51 2.09630 0.00004 0.00000 -0.00003 -0.00004 2.09627 A52 2.09339 0.00000 -0.00001 -0.00007 -0.00008 2.09331 A53 2.09497 0.00002 -0.00009 0.00012 0.00002 2.09499 A54 2.09480 -0.00001 0.00011 -0.00005 0.00006 2.09486 A55 2.09445 0.00024 -0.00014 0.00036 0.00022 2.09467 A56 2.09768 -0.00012 0.00007 -0.00011 -0.00004 2.09764 A57 2.09103 -0.00012 0.00007 -0.00025 -0.00018 2.09085 A58 2.09752 0.00011 -0.00003 0.00042 0.00038 2.09790 A59 2.09824 -0.00006 -0.00010 -0.00012 -0.00022 2.09803 A60 2.08740 -0.00005 0.00014 -0.00030 -0.00017 2.08724 A61 2.08855 0.00245 0.00322 0.00521 0.00812 2.09667 A62 2.06955 -0.00087 -0.00151 -0.00411 -0.00594 2.06361 A63 2.12497 -0.00157 -0.00087 -0.00131 -0.00251 2.12247 A64 1.97277 -0.00034 -0.00010 -0.00087 -0.00098 1.97179 A65 2.19672 0.00120 0.00079 0.00298 0.00376 2.20047 A66 2.11370 -0.00087 -0.00068 -0.00213 -0.00281 2.11089 A67 2.02515 -0.00054 0.00062 -0.00152 -0.00090 2.02426 A68 1.87735 0.00013 0.00009 0.00026 0.00034 1.87769 A69 1.90692 0.00000 -0.00018 0.00096 0.00079 1.90771 A70 1.90861 -0.00015 0.00044 -0.00112 -0.00068 1.90793 A71 1.94815 0.00005 -0.00026 0.00107 0.00081 1.94896 A72 1.94774 -0.00002 -0.00011 -0.00057 -0.00069 1.94705 A73 1.87480 -0.00002 0.00003 -0.00060 -0.00057 1.87423 A74 1.91780 0.00001 -0.00007 -0.00003 -0.00010 1.91770 A75 1.93655 -0.00002 0.00002 -0.00011 -0.00009 1.93646 A76 1.93789 -0.00004 0.00017 -0.00021 -0.00004 1.93785 A77 1.89023 0.00001 -0.00005 0.00012 0.00008 1.89030 A78 1.89083 0.00000 0.00000 0.00003 0.00004 1.89086 A79 1.88920 0.00004 -0.00008 0.00020 0.00012 1.88933 D1 -3.09733 -0.00006 0.00436 -0.05695 -0.05258 3.13327 D2 0.08126 -0.00016 0.00136 -0.06018 -0.05882 0.02244 D3 -1.11872 -0.00032 0.00433 -0.05916 -0.05485 -1.17357 D4 2.05988 -0.00042 0.00133 -0.06239 -0.06109 1.99878 D5 1.10828 0.00022 0.00709 -0.05776 -0.05065 1.05763 D6 -1.99631 0.00011 0.00408 -0.06099 -0.05689 -2.05320 D7 -1.42854 -0.00026 0.00135 0.03398 0.03533 -1.39322 D8 1.70485 -0.00019 0.00096 0.04114 0.04209 1.74694 D9 2.90709 0.00020 0.00043 0.03749 0.03791 2.94500 D10 -0.24270 0.00026 0.00004 0.04464 0.04467 -0.19803 D11 0.76939 0.00019 0.00196 0.03951 0.04148 0.81087 D12 -2.38040 0.00026 0.00157 0.04666 0.04824 -2.33216 D13 2.69928 0.00052 0.00537 0.01150 0.01684 2.71612 D14 -0.47699 0.00056 0.00487 0.01105 0.01590 -0.46109 D15 -1.60898 -0.00024 0.00355 0.00858 0.01214 -1.59684 D16 1.49794 -0.00021 0.00305 0.00814 0.01119 1.50913 D17 0.44007 -0.00044 0.00084 0.00596 0.00681 0.44688 D18 -2.73620 -0.00040 0.00034 0.00552 0.00587 -2.73033 D19 -1.06554 -0.00095 -0.00400 -0.03336 -0.03744 -1.10297 D20 2.06013 -0.00053 -0.00531 -0.04757 -0.05281 2.00731 D21 3.13485 -0.00045 -0.00116 -0.03412 -0.03531 3.09953 D22 -0.02268 -0.00004 -0.00246 -0.04833 -0.05069 -0.07336 D23 1.07720 -0.00043 0.00035 -0.03206 -0.03182 1.04538 D24 -2.08033 -0.00001 -0.00096 -0.04627 -0.04720 -2.12752 D25 -3.09756 -0.00020 -0.00005 -0.00827 -0.00829 -3.10584 D26 0.01169 -0.00011 0.00031 -0.00580 -0.00546 0.00622 D27 0.00789 -0.00013 0.00289 -0.00504 -0.00215 0.00574 D28 3.11713 -0.00004 0.00325 -0.00256 0.00067 3.11781 D29 3.10043 0.00020 0.00018 0.00734 0.00755 3.10798 D30 -0.04507 0.00017 0.00139 0.00596 0.00737 -0.03769 D31 -0.00417 0.00008 -0.00285 0.00421 0.00135 -0.00282 D32 3.13351 0.00005 -0.00164 0.00282 0.00118 3.13469 D33 -0.00664 0.00010 -0.00118 0.00292 0.00174 -0.00491 D34 3.13368 0.00005 -0.00022 0.00173 0.00151 3.13519 D35 -3.11562 0.00002 -0.00155 0.00049 -0.00104 -3.11667 D36 0.02470 -0.00004 -0.00058 -0.00069 -0.00127 0.02343 D37 0.00157 -0.00003 -0.00060 0.00011 -0.00050 0.00108 D38 -3.14005 -0.00003 0.00044 -0.00117 -0.00073 -3.14078 D39 -3.13874 0.00003 -0.00157 0.00130 -0.00027 -3.13901 D40 0.00282 0.00003 -0.00053 0.00002 -0.00050 0.00232 D41 0.00218 -0.00002 0.00065 -0.00096 -0.00031 0.00187 D42 -3.13759 0.00000 0.00058 -0.00029 0.00029 -3.13730 D43 -3.13938 -0.00002 -0.00039 0.00032 -0.00008 -3.13945 D44 0.00403 0.00000 -0.00047 0.00099 0.00053 0.00456 D45 -0.00085 -0.00001 0.00109 -0.00122 -0.00013 -0.00098 D46 -3.13859 0.00002 -0.00011 0.00014 0.00005 -3.13855 D47 3.13894 -0.00003 0.00117 -0.00189 -0.00073 3.13821 D48 0.00119 0.00000 -0.00003 -0.00053 -0.00055 0.00064 D49 3.13811 0.00007 -0.00033 0.00697 0.00663 -3.13844 D50 -0.00330 0.00007 -0.00057 0.00552 0.00496 0.00166 D51 0.00452 0.00001 0.00004 -0.00001 0.00003 0.00455 D52 -3.13689 0.00000 -0.00019 -0.00146 -0.00165 -3.13853 D53 -3.13759 -0.00007 0.00037 -0.00788 -0.00752 3.13807 D54 0.01317 0.00001 -0.00021 -0.00668 -0.00690 0.00626 D55 -0.00416 -0.00001 -0.00003 -0.00076 -0.00079 -0.00495 D56 -3.13659 0.00007 -0.00061 0.00044 -0.00017 -3.13676 D57 -0.00232 -0.00001 -0.00007 0.00049 0.00042 -0.00190 D58 3.13817 0.00000 -0.00006 0.00021 0.00015 3.13832 D59 3.13909 -0.00001 0.00016 0.00193 0.00209 3.14118 D60 -0.00360 0.00000 0.00017 0.00165 0.00182 -0.00178 D61 -0.00030 0.00002 0.00008 -0.00019 -0.00011 -0.00041 D62 3.13962 0.00001 0.00004 -0.00047 -0.00043 3.13919 D63 -3.14079 0.00001 0.00007 0.00010 0.00017 -3.14063 D64 -0.00087 -0.00001 0.00003 -0.00018 -0.00015 -0.00102 D65 0.00067 -0.00002 -0.00007 -0.00059 -0.00065 0.00001 D66 3.13731 -0.00002 0.00008 -0.00046 -0.00038 3.13693 D67 -3.13925 -0.00001 -0.00003 -0.00031 -0.00033 -3.13959 D68 -0.00261 -0.00001 0.00012 -0.00018 -0.00006 -0.00267 D69 0.00159 0.00001 0.00004 0.00107 0.00111 0.00270 D70 3.13409 -0.00006 0.00061 -0.00013 0.00048 3.13457 D71 -3.13508 0.00001 -0.00010 0.00094 0.00083 -3.13425 D72 -0.00259 -0.00006 0.00047 -0.00026 0.00021 -0.00238 D73 3.10454 -0.00002 0.00018 -0.00124 -0.00107 3.10347 D74 -0.05410 0.00000 0.00011 -0.00086 -0.00076 -0.05485 D75 -0.00319 -0.00008 0.00069 -0.00084 -0.00015 -0.00334 D76 3.12136 -0.00006 0.00061 -0.00045 0.00016 3.12153 D77 -3.10109 0.00003 -0.00022 0.00101 0.00078 -3.10031 D78 0.04712 0.00013 -0.00064 0.00197 0.00132 0.04844 D79 0.00549 0.00007 -0.00072 0.00059 -0.00013 0.00536 D80 -3.12949 0.00016 -0.00115 0.00156 0.00041 -3.12908 D81 -0.00008 0.00002 -0.00016 0.00017 0.00001 -0.00007 D82 3.12964 0.00008 -0.00054 0.00188 0.00133 3.13097 D83 -3.12440 0.00001 -0.00009 -0.00021 -0.00030 -3.12470 D84 0.00531 0.00006 -0.00047 0.00150 0.00102 0.00633 D85 0.00106 0.00005 -0.00033 0.00075 0.00042 0.00149 D86 3.13486 0.00001 -0.00014 0.00029 0.00015 3.13501 D87 -3.12860 -0.00001 0.00005 -0.00096 -0.00091 -3.12951 D88 0.00519 -0.00005 0.00024 -0.00143 -0.00118 0.00401 D89 0.00124 -0.00006 0.00029 -0.00100 -0.00071 0.00053 D90 3.13553 -0.00008 0.00055 -0.00130 -0.00075 3.13478 D91 -3.13256 -0.00002 0.00010 -0.00054 -0.00043 -3.13299 D92 0.00173 -0.00005 0.00036 -0.00084 -0.00047 0.00126 D93 -0.00453 0.00000 0.00024 0.00033 0.00056 -0.00397 D94 3.13049 -0.00009 0.00066 -0.00064 0.00002 3.13052 D95 -3.13884 0.00002 -0.00002 0.00062 0.00060 -3.13824 D96 -0.00382 -0.00007 0.00040 -0.00034 0.00006 -0.00376 D97 3.13192 0.00029 -0.00044 0.00294 0.00241 3.13433 D98 -0.01144 -0.00067 0.00315 -0.00742 -0.00438 -0.01581 D99 0.00678 -0.00015 0.00060 0.01764 0.01834 0.02512 D100 -3.13658 -0.00111 0.00419 0.00727 0.01156 -3.12502 D101 3.11029 -0.00003 -0.00041 0.00954 0.00914 3.11943 D102 -0.02963 0.00088 -0.00381 0.01935 0.01553 -0.01410 D103 -3.12700 -0.00017 0.00080 -0.00346 -0.00266 -3.12966 D104 -1.00937 -0.00002 0.00044 -0.00145 -0.00102 -1.01039 D105 1.03808 -0.00014 0.00063 -0.00227 -0.00164 1.03644 D106 -3.13953 0.00007 0.00092 0.00000 0.00092 -3.13861 D107 -1.04965 0.00007 0.00083 0.00007 0.00090 -1.04876 D108 1.05218 0.00008 0.00085 0.00012 0.00096 1.05314 D109 1.05203 -0.00004 0.00123 -0.00198 -0.00074 1.05129 D110 -3.14128 -0.00004 0.00114 -0.00191 -0.00077 3.14114 D111 -1.03945 -0.00003 0.00116 -0.00186 -0.00070 -1.04015 D112 -1.04608 -0.00004 0.00145 -0.00155 -0.00010 -1.04618 D113 1.04380 -0.00004 0.00136 -0.00148 -0.00012 1.04367 D114 -3.13756 -0.00003 0.00138 -0.00143 -0.00006 -3.13762 Item Value Threshold Converged? Maximum Force 0.003486 0.000450 NO RMS Force 0.000483 0.000300 NO Maximum Displacement 0.267559 0.001800 NO RMS Displacement 0.051895 0.001200 NO Predicted change in Energy=-1.303110D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.039500 -0.163109 0.025156 2 6 0 0.003104 0.019422 1.854392 3 6 0 1.046664 -0.526094 2.615573 4 6 0 1.016073 -0.436028 4.001644 5 6 0 -0.042389 0.198512 4.645677 6 6 0 -1.076844 0.744796 3.895399 7 6 0 -1.056294 0.656195 2.506505 8 1 0 -1.868924 1.089895 1.939601 9 1 0 -1.902970 1.244088 4.387036 10 1 0 -0.060656 0.266455 5.726707 11 1 0 1.824705 -0.866287 4.579882 12 1 0 1.857589 -1.039268 2.116540 13 6 0 -1.466791 0.648160 -0.610610 14 6 0 -2.689116 -0.031745 -0.557567 15 6 0 -3.846310 0.566876 -1.039692 16 6 0 -3.799184 1.850032 -1.577822 17 6 0 -2.589515 2.531890 -1.631094 18 6 0 -1.428167 1.935563 -1.148611 19 1 0 -0.491412 2.474166 -1.201684 20 1 0 -2.543909 3.528606 -2.052148 21 1 0 -4.702353 2.313790 -1.955121 22 1 0 -4.785395 0.029223 -0.995789 23 1 0 -2.735565 -1.029569 -0.140590 24 6 0 1.463838 0.852428 -0.508367 25 6 0 2.086039 0.547590 -1.719168 26 6 0 3.141815 1.326158 -2.177093 27 6 0 3.583721 2.414137 -1.429936 28 6 0 2.968308 2.721986 -0.220982 29 6 0 1.912612 1.942556 0.240822 30 1 0 1.445547 2.182099 1.187340 31 1 0 3.313051 3.563910 0.366749 32 1 0 4.411021 3.016165 -1.785844 33 1 0 3.626241 1.077281 -3.113238 34 1 0 1.746827 -0.309510 -2.287032 35 6 0 0.030935 -1.748696 -0.617642 36 6 0 1.104683 -2.628764 -0.350143 37 8 0 0.943306 -3.859890 -0.927602 38 6 0 2.011743 -4.796908 -0.720415 39 6 0 1.647001 -6.075357 -1.447888 40 1 0 2.436380 -6.818255 -1.311887 41 1 0 0.714486 -6.491432 -1.062216 42 1 0 1.524718 -5.896097 -2.517617 43 1 0 2.943712 -4.370668 -1.096986 44 1 0 2.140118 -4.967264 0.350255 45 8 0 2.111209 -2.367157 0.318380 46 1 0 -0.821701 -2.058406 -1.199408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.838681 0.000000 3 C 2.802927 1.402142 0.000000 4 C 4.103735 2.417485 1.389331 0.000000 5 C 4.635375 2.797395 2.415039 1.392035 0.000000 6 C 4.129080 2.420365 2.786108 2.405396 1.389762 7 C 2.833570 1.397518 2.414981 2.779046 2.411127 8 H 2.979464 2.158162 3.401325 3.860527 3.384323 9 H 4.977890 3.398118 3.869362 3.390003 2.149856 10 H 5.718588 3.880711 3.396093 2.151434 1.083317 11 H 4.942363 3.395734 2.139998 1.083221 2.150388 12 H 2.906370 2.151432 1.081656 2.150736 3.396844 13 C 1.825176 2.938049 4.254948 5.349108 5.464399 14 C 2.793236 3.614998 4.926383 5.888826 5.842254 15 C 4.094667 4.847000 6.204573 7.075567 6.850469 16 C 4.621447 5.439542 6.834675 7.716425 7.454728 17 C 4.113138 5.018245 6.372381 7.316867 7.164521 18 C 2.817127 3.839031 5.133579 6.174454 6.205764 19 H 2.956725 3.950938 5.093004 6.149501 6.290617 20 H 4.961648 5.836326 7.149855 8.064750 7.887204 21 H 5.704533 6.474398 7.874476 8.703157 8.352257 22 H 4.935477 5.572554 6.882094 7.671234 7.372307 23 H 2.911909 3.546920 4.706928 5.620070 5.627587 24 C 1.828852 2.900047 3.439965 4.711775 5.409298 25 C 2.781381 4.169882 4.585094 5.902545 6.720366 26 C 4.085606 5.273702 5.548887 6.767635 7.613209 27 C 4.617466 5.416852 5.607831 6.649686 7.414226 28 C 4.118528 4.517020 4.721101 5.622709 6.254326 29 C 2.826461 3.154088 3.533206 4.539299 5.125083 30 H 2.971134 2.683798 3.087599 3.867731 4.255428 31 H 4.972272 5.072694 5.188628 5.872655 6.394851 32 H 5.700675 6.454573 6.575635 7.545749 8.314836 33 H 4.924712 6.238873 6.484158 7.728172 8.627390 34 H 2.877952 4.505569 4.957083 6.332255 7.177872 35 C 1.710950 3.039402 3.602796 4.902183 5.612444 36 C 2.711996 3.617505 3.635940 4.873808 5.853844 37 O 3.923112 4.865443 4.866104 6.002133 6.964457 38 C 5.090944 5.819046 5.504548 6.504343 7.613713 39 C 6.301476 7.124169 6.904088 7.867497 8.907694 40 H 7.198867 7.918332 7.546360 8.425184 9.532675 41 H 6.456443 7.169650 7.015820 7.899466 8.826566 42 H 6.445054 7.511533 7.444132 8.518911 9.534824 43 H 5.234233 6.052329 5.671211 6.722590 7.922903 44 H 5.253398 5.629946 5.104047 5.926907 7.063939 45 O 3.039044 3.535420 3.130474 4.300584 5.472307 46 H 2.415238 3.784622 4.515844 5.749823 6.313955 6 7 8 9 10 6 C 0.000000 7 C 1.391869 0.000000 8 H 2.138137 1.081593 0.000000 9 H 1.083274 2.144498 2.452523 0.000000 10 H 2.148287 3.393066 4.276688 2.478832 0.000000 11 H 3.388671 3.862254 4.943747 4.287940 2.480503 12 H 3.867572 3.393726 4.295525 4.950824 4.291605 13 C 4.523883 3.144038 2.619240 5.051915 6.502654 14 C 4.799099 3.539478 2.857734 5.166708 6.818346 15 C 5.661866 4.513056 3.613833 5.803840 7.759226 16 C 6.211991 5.062649 4.083623 6.288269 8.357061 17 C 6.002000 4.794656 3.917712 6.192549 8.103368 18 C 5.194555 3.890366 3.232101 5.598836 7.205971 19 H 5.414214 4.168306 3.698840 5.894012 7.284377 20 H 6.728684 5.589728 4.726201 6.862427 8.793109 21 H 7.059365 5.995620 4.969416 7.014539 9.205836 22 H 6.179735 5.154158 4.271691 6.225679 8.220183 23 H 4.710513 3.559334 3.093605 5.134406 6.577233 24 C 5.085254 3.934340 4.142009 5.954306 6.445433 25 C 6.447177 5.267103 5.415019 7.326870 7.754251 26 C 7.416888 6.325272 6.489261 8.279153 8.593536 27 C 7.270953 6.333693 6.545131 8.081457 8.313337 28 C 6.100585 5.282434 5.543524 6.866394 7.111911 29 C 4.871080 3.949994 4.232364 5.677818 6.066139 30 H 3.970123 3.213688 3.569947 4.725514 5.152106 31 H 6.298409 5.667852 5.953779 6.982203 7.140327 32 H 8.219021 7.340658 7.551633 9.006175 9.164891 33 H 8.446926 7.327002 7.465131 9.319555 9.612247 34 H 6.878018 5.636317 5.735540 7.763882 8.235214 35 C 5.273729 4.089726 4.266914 6.143577 6.657326 36 C 5.845049 4.860166 5.283342 6.818051 6.831429 37 O 6.967459 6.015523 6.374157 7.899193 7.893953 38 C 7.845737 7.040043 7.535896 8.826362 8.455641 39 C 9.082100 8.261890 8.670505 10.011139 9.726741 40 H 9.831496 9.091001 9.573227 10.784667 10.294179 41 H 8.952642 8.182909 8.553446 9.817519 9.610378 42 H 9.591473 8.650777 8.954758 10.507402 10.414381 43 H 8.201021 7.365768 7.886702 9.224440 8.780200 44 H 7.452819 6.818339 7.435564 8.439374 7.819300 45 O 5.713405 4.895061 5.515526 6.760819 6.395538 46 H 5.820662 4.599770 4.567479 6.579055 7.345423 11 12 13 14 15 11 H 0.000000 12 H 2.469627 0.000000 13 C 6.329984 4.619118 0.000000 14 C 6.889443 5.370146 1.399701 0.000000 15 C 8.111349 6.713863 2.419262 1.389204 0.000000 16 C 8.770624 7.348159 2.796437 2.411277 1.392227 17 C 8.343211 6.824563 2.418747 2.781116 2.406361 18 C 7.158714 5.505182 1.395832 2.410317 2.780752 19 H 7.067499 5.373326 2.152912 3.394757 3.862556 20 H 9.076546 7.590561 3.396349 3.864059 3.390156 21 H 9.768400 8.417497 3.879548 3.392317 2.150007 22 H 8.693876 7.413333 3.397732 2.142462 1.082995 23 H 6.565484 5.117792 2.155338 1.082442 2.142609 24 C 5.382796 3.259401 2.939517 4.246317 5.344297 25 C 6.461067 4.157279 3.723119 4.948439 5.971166 26 C 7.224840 5.067521 4.914550 6.202139 7.120680 27 C 7.069175 5.242426 5.412729 6.789098 7.666161 28 C 6.101790 4.565604 4.911483 6.301014 7.194012 29 C 5.169601 3.523155 3.717629 5.070620 6.057837 30 H 4.576654 3.377928 3.750640 5.004122 5.964257 31 H 6.292243 5.135113 5.683636 7.057557 7.887759 32 H 7.892081 6.180223 6.444943 7.823705 8.645187 33 H 8.136774 5.912571 5.690893 6.902544 7.771687 34 H 6.889889 4.465004 3.748982 4.769255 5.797162 35 C 5.568708 3.363882 2.826331 3.217173 4.535749 36 C 5.284875 3.029504 4.173554 4.602221 5.932952 37 O 6.330158 4.249544 5.121676 5.290190 6.522978 38 C 6.601357 4.710832 6.462277 6.695623 7.949145 39 C 7.968689 6.173467 7.456702 7.491316 8.629156 40 H 8.397203 6.744317 8.454223 8.537940 9.699816 41 H 8.044135 6.413835 7.479016 7.318929 8.403634 42 H 8.704221 6.721235 7.443997 7.482567 8.532421 43 H 6.764591 4.754434 6.699083 7.130636 8.395654 44 H 5.899766 4.316103 6.742850 6.964551 8.270185 45 O 4.527151 2.249665 4.770455 5.409672 6.778269 46 H 6.467210 4.383235 2.843998 2.829585 4.008226 16 17 18 19 20 16 C 0.000000 17 C 1.389629 0.000000 18 C 2.411070 1.391806 0.000000 19 H 3.387090 2.142373 1.081860 0.000000 20 H 2.149025 1.082963 2.144538 2.459243 0.000000 21 H 1.083115 2.148638 3.393199 4.280819 2.478723 22 H 2.150981 3.389520 3.863737 4.945546 4.287870 23 H 3.389547 3.863538 3.393731 4.293985 4.946488 24 C 5.462449 4.528882 3.153853 2.633196 5.060357 25 C 6.029278 5.079961 3.821211 3.259254 5.516680 26 C 6.986490 5.882180 4.723758 3.933152 6.098676 27 C 7.405901 6.177635 5.042539 4.081962 6.259157 28 C 6.957030 5.737068 4.561574 3.604560 5.864157 29 C 5.995052 4.911266 3.618202 2.853553 5.256791 30 H 5.938315 4.934333 3.711560 3.089425 5.312543 31 H 7.569850 6.316386 5.237078 4.256931 6.336899 32 H 8.295216 7.018972 5.972427 4.966775 6.978865 33 H 7.621783 6.553491 5.490305 4.749778 6.723515 34 H 5.993734 5.225674 4.051783 3.733168 5.761660 35 C 5.342528 5.120279 3.998084 4.294940 6.044629 36 C 6.753868 6.474588 5.280717 5.414105 7.356783 37 O 7.450988 7.336933 6.265781 6.500292 8.247130 38 C 8.870392 8.701276 7.572484 7.704928 9.583406 39 C 9.617152 9.595120 8.586097 8.816335 10.495950 40 H 10.681395 10.620110 9.570304 9.743367 11.506902 41 H 9.498373 9.626026 8.695555 9.047407 10.582923 42 H 9.446146 9.420393 8.481074 8.709636 10.275963 43 H 9.186673 8.862684 7.673626 7.659163 9.665652 44 H 9.244907 9.084738 7.913803 8.044149 9.994571 45 O 7.504200 7.063846 5.761306 5.702862 7.877153 46 H 4.927930 4.937848 4.040071 4.544591 5.908288 21 22 23 24 25 21 H 0.000000 22 H 2.479205 0.000000 23 H 4.282386 2.460531 0.000000 24 C 6.500044 6.322037 4.616509 0.000000 25 C 7.018362 6.928823 5.312929 1.395027 0.000000 26 C 7.909214 8.119001 6.651346 2.413436 1.389434 27 C 8.303307 8.713117 7.311286 2.789647 2.410539 28 C 7.874827 8.244466 6.827504 2.416872 2.784054 29 C 6.979810 7.074839 5.530331 1.396804 2.411963 30 H 6.905727 6.944463 5.436902 2.154944 3.395533 31 H 8.438044 8.940657 7.612043 3.396697 3.867142 32 H 9.141967 9.701550 8.375471 3.872931 3.391732 33 H 8.499156 8.737141 7.331305 3.392919 2.143880 34 H 6.970208 6.667232 5.021707 2.143323 1.082661 35 C 6.379393 5.147915 2.897972 2.971700 3.272575 36 C 7.792718 6.494211 4.165194 3.503245 3.595347 37 O 8.428736 6.924440 4.707887 4.759481 4.621504 38 C 9.857262 8.340771 6.088183 5.679804 5.437526 39 C 10.533251 8.879528 6.809984 6.993601 6.643025 40 H 11.609027 9.957003 7.850467 7.773730 7.385411 41 H 10.376481 8.530654 6.525656 7.402740 7.201429 42 H 10.319644 8.788794 6.890817 7.041547 6.517186 43 H 10.192187 8.894289 6.658214 5.460516 5.031101 44 H 10.254165 8.645198 6.286386 5.921436 5.890590 45 O 8.573488 7.418411 5.048862 3.386492 3.556401 46 H 5.894630 4.484477 2.417122 3.764861 3.939076 26 27 28 29 30 26 C 0.000000 27 C 1.391841 0.000000 28 C 2.409318 1.391070 0.000000 29 C 2.781582 2.409652 1.391139 0.000000 30 H 3.863855 3.387590 2.143281 1.082326 0.000000 31 H 3.392342 2.150190 1.083102 2.146130 2.463807 32 H 2.149437 1.083298 2.148663 3.391468 4.281300 33 H 1.083040 2.149999 3.391619 3.864575 4.946820 34 H 2.152554 3.395150 3.866594 3.389591 4.286041 35 C 4.643727 5.532747 5.364001 4.231195 4.550850 36 C 4.809269 5.722100 5.667479 4.679632 5.062060 37 O 5.769729 6.825507 6.922503 5.997762 6.421126 38 C 6.394601 7.414425 7.595935 6.808390 7.257179 39 C 7.586082 8.707623 8.980223 8.198122 8.670098 40 H 8.220565 9.304160 9.617132 8.912746 9.393310 41 H 8.261331 9.363593 9.522314 8.617747 8.990278 42 H 7.408909 8.630326 9.034924 8.318889 8.887645 43 H 5.801698 6.823052 7.146589 6.535265 7.099394 44 H 6.855512 7.729045 7.754791 6.914430 7.231634 45 O 4.574944 5.299592 5.188922 4.314983 4.679095 46 H 5.302886 6.282080 6.178482 5.055534 5.368320 31 32 33 34 35 31 H 0.000000 32 H 2.477744 0.000000 33 H 4.288557 2.477322 0.000000 34 H 4.949646 4.290598 2.477499 0.000000 35 C 6.321795 6.576759 5.209642 2.793279 0.000000 36 C 6.613625 6.697637 5.265712 3.089146 1.413864 37 O 7.899610 7.748662 6.029163 3.885729 2.320697 38 C 8.531038 8.242317 6.545098 4.760379 3.636724 39 C 9.949075 9.508406 7.605985 5.827445 4.692651 40 H 10.553470 10.041896 8.185361 6.617413 5.654076 41 H 10.483529 10.226554 8.364833 6.386083 4.812321 42 H 10.050345 9.396523 7.307473 5.595753 4.800232 43 H 8.076909 7.562594 5.849040 4.397924 3.948262 44 H 8.611444 8.570592 7.123262 5.366994 3.967953 45 O 6.051803 6.220695 5.092689 3.339888 2.363508 46 H 7.152584 7.312767 5.768835 3.292248 1.077664 36 37 38 39 40 36 C 0.000000 37 O 1.369369 0.000000 38 C 2.379224 1.436136 0.000000 39 C 3.657616 2.382053 1.515482 0.000000 40 H 4.500023 3.335996 2.148488 1.092480 0.000000 41 H 3.947088 2.644899 2.161276 1.091534 1.770330 42 H 3.943328 2.648079 2.162254 1.091516 1.770674 43 H 2.640838 2.071523 1.091811 2.170381 2.508835 44 H 2.651652 2.071606 1.091711 2.168952 2.505326 45 O 1.236307 2.268197 2.644367 4.133514 4.751398 46 H 2.181172 2.536626 3.969538 4.721454 5.769220 41 42 43 44 45 41 H 0.000000 42 H 1.768923 0.000000 43 H 3.077060 2.521640 0.000000 44 H 2.520037 3.076708 1.759601 0.000000 45 O 4.567989 4.565114 2.590439 2.600463 0.000000 46 H 4.693656 4.687347 4.419884 4.431171 3.316770 46 46 H 0.000000 Stoichiometry C22H21O2P Framework group C1[X(C22H21O2P)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.216033 -0.004343 -0.210339 2 6 0 -0.590023 -1.514896 0.769001 3 6 0 0.318125 -1.933110 1.752039 4 6 0 0.074661 -3.095317 2.473318 5 6 0 -1.070282 -3.849721 2.233024 6 6 0 -1.975716 -3.436906 1.262864 7 6 0 -1.738232 -2.275796 0.532983 8 1 0 -2.455871 -1.969107 -0.215869 9 1 0 -2.871606 -4.014947 1.071209 10 1 0 -1.255388 -4.754709 2.798982 11 1 0 0.786111 -3.412083 3.226224 12 1 0 1.219130 -1.359547 1.922903 13 6 0 -1.597726 0.213101 -1.382904 14 6 0 -1.631612 -0.550325 -2.555591 15 6 0 -2.672620 -0.397017 -3.462613 16 6 0 -3.692411 0.516643 -3.210529 17 6 0 -3.666513 1.275889 -2.046938 18 6 0 -2.625435 1.124710 -1.135662 19 1 0 -2.613179 1.726328 -0.236592 20 1 0 -4.453817 1.991776 -1.845774 21 1 0 -4.501822 0.635982 -3.920284 22 1 0 -2.685861 -0.991429 -4.367808 23 1 0 -0.843336 -1.263454 -2.759916 24 6 0 -0.316958 1.363013 0.999972 25 6 0 0.388084 2.538550 0.740881 26 6 0 0.297904 3.614070 1.615897 27 6 0 -0.496451 3.523798 2.755226 28 6 0 -1.200479 2.353563 3.019742 29 6 0 -1.109940 1.274477 2.146445 30 1 0 -1.652482 0.363648 2.364314 31 1 0 -1.814832 2.276679 3.908431 32 1 0 -0.560518 4.361342 3.439294 33 1 0 0.856024 4.519804 1.413109 34 1 0 1.016079 2.595551 -0.139192 35 6 0 1.211264 0.000393 -1.153817 36 6 0 2.475540 -0.099082 -0.528741 37 8 0 3.514818 -0.090298 -1.420366 38 6 0 4.831904 -0.159889 -0.852097 39 6 0 5.826321 -0.120437 -1.995016 40 1 0 6.844729 -0.174529 -1.603311 41 1 0 5.674780 -0.961993 -2.673444 42 1 0 5.727538 0.803025 -2.568483 43 1 0 4.973452 0.677155 -0.165531 44 1 0 4.925988 -1.078697 -0.270055 45 8 0 2.682096 -0.178555 0.687596 46 1 0 1.113629 0.050910 -2.225860 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2097206 0.1570679 0.1548959 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 859 symmetry adapted cartesian basis functions of A symmetry. There are 809 symmetry adapted basis functions of A symmetry. 809 basis functions, 1232 primitive gaussians, 859 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2272.1681855711 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.09D-06 NBF= 809 NBsUse= 804 1.00D-06 EigRej= 8.77D-07 NBFU= 804 Initial guess from the checkpoint file: "/scratch/webmo-13362/124567/Gau-8359.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995816 -0.090554 0.006287 0.010551 Ang= -10.49 deg. ExpMin= 3.48D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1343.09674599 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000357100 -0.000893323 -0.000693092 2 6 0.000271725 -0.000325839 0.000592865 3 6 -0.001028906 -0.000188824 -0.000029652 4 6 0.000076484 0.000112885 -0.000177283 5 6 -0.000261436 0.000140782 -0.000508019 6 6 0.000169646 0.000006305 0.000000470 7 6 0.000432624 0.000092979 -0.000132400 8 1 -0.000222096 -0.000007028 -0.000458845 9 1 -0.000195196 0.000070029 0.000169537 10 1 0.000056166 0.000016856 0.000264635 11 1 0.000150352 -0.000139013 0.000198145 12 1 0.000507321 -0.000200361 -0.000356507 13 6 -0.000622535 0.000691370 0.000152344 14 6 0.000123960 0.000242066 -0.000098932 15 6 0.000241722 0.000077218 -0.000079663 16 6 0.000249329 -0.000358734 0.000171345 17 6 0.000025859 -0.000406922 0.000155105 18 6 -0.000307308 0.000061981 -0.000071149 19 1 0.000064123 -0.000011194 -0.000053799 20 1 -0.000024252 0.000280014 -0.000072248 21 1 -0.000219257 0.000151188 -0.000087746 22 1 -0.000260723 -0.000104819 0.000008779 23 1 -0.000043011 -0.000157951 0.000204840 24 6 0.000321405 0.001171518 0.000341879 25 6 0.000214536 0.000074771 0.000176409 26 6 0.000006266 0.000084078 0.000239393 27 6 -0.000202940 -0.000315593 -0.000105001 28 6 -0.000370760 -0.000411964 -0.000078264 29 6 0.000523861 0.000234345 -0.000566265 30 1 0.000104740 -0.000009782 0.000435055 31 1 0.000065827 0.000194883 0.000172738 32 1 0.000184568 0.000168012 -0.000080213 33 1 0.000115679 -0.000023932 -0.000258111 34 1 -0.000073252 -0.000363288 -0.000135228 35 6 -0.001408707 0.001728963 0.001189811 36 6 0.004489697 0.000001541 0.003439833 37 8 -0.000447241 -0.000729592 -0.001235408 38 6 -0.000146065 -0.000454178 -0.000084517 39 6 0.000005951 0.000253595 0.000155069 40 1 0.000187981 -0.000176008 -0.000004657 41 1 -0.000214332 -0.000112452 0.000082882 42 1 0.000001380 0.000085294 -0.000246083 43 1 0.000282629 0.000124480 -0.000121659 44 1 0.000023914 0.000011070 0.000414782 45 8 -0.002651607 -0.000441148 -0.002237167 46 1 0.000158978 -0.000244279 -0.000594007 ------------------------------------------------------------------- Cartesian Forces: Max 0.004489697 RMS 0.000681011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003462368 RMS 0.000373598 Search for a local minimum. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 DE= -1.66D-04 DEPred=-1.30D-04 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 2.07D-01 DXNew= 2.1507D+00 6.2178D-01 Trust test= 1.28D+00 RLast= 2.07D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00099 0.00322 0.01198 0.01225 0.01354 Eigenvalues --- 0.01527 0.01657 0.01943 0.02141 0.02177 Eigenvalues --- 0.02197 0.02452 0.02778 0.02813 0.02820 Eigenvalues --- 0.02826 0.02829 0.02831 0.02834 0.02836 Eigenvalues --- 0.02845 0.02846 0.02847 0.02856 0.02858 Eigenvalues --- 0.02859 0.02860 0.02860 0.02861 0.02864 Eigenvalues --- 0.02864 0.02866 0.02868 0.02868 0.02872 Eigenvalues --- 0.02978 0.05282 0.05502 0.05605 0.05624 Eigenvalues --- 0.06377 0.06807 0.07780 0.09354 0.11317 Eigenvalues --- 0.13662 0.15759 0.15882 0.15927 0.15983 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16008 0.16016 0.16039 0.16056 Eigenvalues --- 0.16560 0.17644 0.20800 0.21943 0.21975 Eigenvalues --- 0.21997 0.22002 0.22004 0.22026 0.22111 Eigenvalues --- 0.23238 0.23541 0.23647 0.23715 0.24982 Eigenvalues --- 0.25364 0.25617 0.25807 0.26083 0.26510 Eigenvalues --- 0.27129 0.27526 0.29127 0.31756 0.31889 Eigenvalues --- 0.32119 0.32135 0.32304 0.33080 0.33210 Eigenvalues --- 0.33219 0.33232 0.33249 0.33255 0.33260 Eigenvalues --- 0.33272 0.33273 0.33283 0.33316 0.33324 Eigenvalues --- 0.33387 0.33430 0.33467 0.35209 0.39471 Eigenvalues --- 0.43356 0.49818 0.50383 0.50458 0.50483 Eigenvalues --- 0.50541 0.50645 0.51028 0.54023 0.56050 Eigenvalues --- 0.56117 0.56238 0.56457 0.56578 0.56664 Eigenvalues --- 0.56697 0.56742 0.56862 0.56926 0.56995 Eigenvalues --- 0.58731 0.98165 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-7.00161326D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.61156 -0.63195 0.11368 -0.09329 Iteration 1 RMS(Cart)= 0.10907032 RMS(Int)= 0.00301136 Iteration 2 RMS(Cart)= 0.00536237 RMS(Int)= 0.00002792 Iteration 3 RMS(Cart)= 0.00001360 RMS(Int)= 0.00002711 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002711 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.47460 -0.00048 0.00076 -0.00260 -0.00184 3.47276 R2 3.44908 0.00076 -0.00075 0.00265 0.00190 3.45098 R3 3.45603 0.00110 -0.00036 0.00497 0.00461 3.46064 R4 3.23323 -0.00033 0.00244 -0.00155 0.00090 3.23412 R5 2.64966 -0.00053 0.00053 -0.00061 -0.00008 2.64958 R6 2.64093 -0.00040 -0.00009 -0.00121 -0.00129 2.63963 R7 2.62546 0.00001 -0.00021 -0.00018 -0.00038 2.62508 R8 2.04403 0.00064 0.00019 0.00328 0.00347 2.04750 R9 2.63056 0.00026 0.00042 0.00161 0.00203 2.63260 R10 2.04699 0.00027 0.00006 0.00087 0.00094 2.04793 R11 2.62627 -0.00008 -0.00021 -0.00017 -0.00038 2.62589 R12 2.04717 0.00026 0.00007 0.00084 0.00091 2.04808 R13 2.63025 -0.00004 0.00066 0.00092 0.00158 2.63184 R14 2.04709 0.00026 0.00004 0.00077 0.00080 2.04790 R15 2.04391 0.00041 0.00032 0.00169 0.00200 2.04592 R16 2.64505 -0.00003 0.00058 0.00069 0.00127 2.64632 R17 2.63774 -0.00005 -0.00012 -0.00017 -0.00029 2.63745 R18 2.62522 -0.00014 -0.00023 -0.00053 -0.00076 2.62446 R19 2.04552 0.00023 0.00033 0.00110 0.00143 2.04695 R20 2.63093 -0.00023 0.00034 0.00016 0.00050 2.63142 R21 2.04656 0.00028 -0.00002 0.00079 0.00077 2.04734 R22 2.62602 0.00002 -0.00004 0.00022 0.00018 2.62620 R23 2.04679 0.00028 0.00003 0.00087 0.00089 2.04769 R24 2.63013 -0.00006 0.00028 0.00046 0.00074 2.63087 R25 2.04650 0.00029 0.00002 0.00089 0.00091 2.04741 R26 2.04442 0.00005 0.00009 0.00023 0.00032 2.04474 R27 2.63622 0.00020 0.00045 0.00131 0.00176 2.63798 R28 2.63958 0.00009 0.00009 0.00074 0.00083 2.64040 R29 2.62565 -0.00001 0.00007 0.00017 0.00024 2.62589 R30 2.04593 0.00038 -0.00018 0.00098 0.00080 2.04674 R31 2.63020 -0.00021 0.00017 0.00002 0.00019 2.63039 R32 2.04665 0.00028 0.00002 0.00079 0.00081 2.04746 R33 2.62874 0.00012 -0.00009 0.00027 0.00018 2.62892 R34 2.04714 0.00026 0.00005 0.00082 0.00087 2.04801 R35 2.62887 -0.00028 0.00007 -0.00045 -0.00038 2.62849 R36 2.04677 0.00027 0.00003 0.00084 0.00087 2.04763 R37 2.04530 0.00034 -0.00010 0.00099 0.00089 2.04619 R38 2.67182 0.00208 -0.00014 0.00485 0.00471 2.67652 R39 2.03649 0.00027 0.00033 0.00159 0.00192 2.03841 R40 2.58773 0.00138 -0.00028 0.00368 0.00340 2.59114 R41 2.33628 -0.00346 0.00076 -0.00342 -0.00266 2.33362 R42 2.71390 0.00030 -0.00017 0.00037 0.00020 2.71410 R43 2.86385 -0.00003 -0.00013 -0.00036 -0.00049 2.86336 R44 2.06322 0.00033 -0.00010 0.00081 0.00072 2.06394 R45 2.06304 0.00041 0.00034 0.00175 0.00209 2.06513 R46 2.06449 0.00025 0.00004 0.00080 0.00085 2.06533 R47 2.06270 0.00025 0.00001 0.00078 0.00080 2.06350 R48 2.06267 0.00026 0.00006 0.00088 0.00094 2.06360 A1 1.86093 -0.00054 -0.00291 -0.00845 -0.01134 1.84959 A2 1.82401 0.00029 0.00014 0.00289 0.00304 1.82705 A3 2.05518 -0.00011 0.00679 0.00225 0.00903 2.06421 A4 1.86953 0.00045 0.00006 0.00816 0.00821 1.87774 A5 1.85139 0.00021 -0.00308 -0.00134 -0.00440 1.84699 A6 1.99204 -0.00027 -0.00155 -0.00321 -0.00479 1.98725 A7 2.07913 0.00044 -0.00125 -0.00068 -0.00195 2.07718 A8 2.12288 -0.00097 0.00141 -0.00256 -0.00118 2.12170 A9 2.08077 0.00052 0.00002 0.00333 0.00333 2.08410 A10 2.09438 -0.00027 -0.00026 -0.00223 -0.00249 2.09189 A11 2.08530 0.00007 -0.00109 -0.00102 -0.00213 2.08317 A12 2.10312 0.00020 0.00140 0.00343 0.00481 2.10794 A13 2.10350 -0.00011 0.00037 -0.00025 0.00012 2.10362 A14 2.08332 0.00012 -0.00022 0.00060 0.00037 2.08369 A15 2.09637 -0.00001 -0.00014 -0.00035 -0.00050 2.09587 A16 2.08907 0.00018 -0.00012 0.00162 0.00150 2.09057 A17 2.09797 -0.00014 0.00011 -0.00131 -0.00120 2.09677 A18 2.09615 -0.00004 0.00000 -0.00031 -0.00030 2.09585 A19 2.09751 -0.00026 -0.00011 -0.00156 -0.00167 2.09584 A20 2.09880 0.00007 0.00018 0.00050 0.00068 2.09948 A21 2.08687 0.00019 -0.00007 0.00106 0.00099 2.08786 A22 2.10113 -0.00006 0.00011 -0.00089 -0.00078 2.10035 A23 2.10329 -0.00027 -0.00034 -0.00245 -0.00280 2.10049 A24 2.07876 0.00033 0.00023 0.00335 0.00358 2.08234 A25 2.08471 -0.00084 -0.00066 -0.00593 -0.00662 2.07809 A26 2.11927 0.00087 0.00014 0.00498 0.00508 2.12435 A27 2.07920 -0.00003 0.00055 0.00096 0.00149 2.08070 A28 2.10014 0.00016 -0.00024 0.00046 0.00022 2.10036 A29 2.09422 -0.00007 0.00061 0.00031 0.00091 2.09513 A30 2.08883 -0.00009 -0.00037 -0.00076 -0.00114 2.08769 A31 2.09798 -0.00012 -0.00018 -0.00115 -0.00133 2.09665 A32 2.08784 0.00010 0.00019 0.00100 0.00119 2.08903 A33 2.09737 0.00002 -0.00001 0.00015 0.00014 2.09751 A34 2.09038 0.00004 0.00029 0.00068 0.00096 2.09134 A35 2.09560 0.00001 -0.00022 -0.00007 -0.00030 2.09531 A36 2.09720 -0.00006 -0.00007 -0.00060 -0.00066 2.09654 A37 2.09767 0.00009 0.00008 0.00066 0.00074 2.09842 A38 2.09805 -0.00007 0.00002 -0.00044 -0.00042 2.09763 A39 2.08745 -0.00002 -0.00010 -0.00022 -0.00032 2.08713 A40 2.10099 -0.00014 -0.00049 -0.00161 -0.00210 2.09889 A41 2.09676 0.00005 -0.00002 0.00008 0.00005 2.09681 A42 2.08540 0.00009 0.00052 0.00152 0.00204 2.08744 A43 2.07057 -0.00090 0.00135 -0.00324 -0.00190 2.06866 A44 2.12601 0.00104 -0.00102 0.00454 0.00351 2.12952 A45 2.08607 -0.00014 -0.00036 -0.00106 -0.00142 2.08465 A46 2.09730 0.00014 0.00014 0.00088 0.00103 2.09833 A47 2.08116 -0.00009 -0.00018 -0.00068 -0.00086 2.08029 A48 2.10460 -0.00004 0.00004 -0.00020 -0.00016 2.10444 A49 2.09711 -0.00011 -0.00001 -0.00046 -0.00047 2.09664 A50 2.08976 0.00008 0.00005 0.00039 0.00044 2.09020 A51 2.09627 0.00003 -0.00004 0.00008 0.00004 2.09631 A52 2.09331 0.00001 -0.00005 -0.00016 -0.00021 2.09310 A53 2.09499 0.00002 -0.00006 0.00023 0.00017 2.09516 A54 2.09486 -0.00003 0.00010 -0.00008 0.00002 2.09488 A55 2.09467 0.00015 0.00005 0.00074 0.00079 2.09546 A56 2.09764 -0.00004 0.00003 0.00013 0.00016 2.09780 A57 2.09085 -0.00012 -0.00008 -0.00088 -0.00096 2.08989 A58 2.09790 -0.00005 0.00023 0.00003 0.00025 2.09816 A59 2.09803 0.00013 -0.00018 0.00117 0.00098 2.09901 A60 2.08724 -0.00008 -0.00004 -0.00122 -0.00127 2.08597 A61 2.09667 0.00073 0.00634 0.01136 0.01751 2.11418 A62 2.06361 0.00001 -0.00469 -0.00525 -0.01013 2.05348 A63 2.12247 -0.00073 -0.00147 -0.00586 -0.00751 2.11495 A64 1.97179 -0.00063 -0.00055 -0.00634 -0.00696 1.96483 A65 2.20047 0.00014 0.00248 0.00413 0.00654 2.20701 A66 2.11089 0.00049 -0.00194 0.00208 0.00008 2.11097 A67 2.02426 0.00014 -0.00021 0.00106 0.00086 2.02511 A68 1.87769 -0.00010 0.00022 -0.00096 -0.00074 1.87695 A69 1.90771 0.00004 0.00045 0.00055 0.00100 1.90870 A70 1.90793 -0.00002 -0.00018 0.00016 -0.00002 1.90791 A71 1.94896 -0.00003 0.00040 -0.00017 0.00023 1.94919 A72 1.94705 0.00013 -0.00051 0.00097 0.00046 1.94751 A73 1.87423 -0.00002 -0.00036 -0.00053 -0.00089 1.87334 A74 1.91770 0.00004 -0.00012 0.00005 -0.00007 1.91763 A75 1.93646 0.00004 -0.00005 0.00066 0.00062 1.93708 A76 1.93785 -0.00009 0.00005 -0.00088 -0.00083 1.93702 A77 1.89030 -0.00001 0.00003 0.00035 0.00038 1.89068 A78 1.89086 0.00000 0.00005 -0.00031 -0.00026 1.89060 A79 1.88933 0.00002 0.00004 0.00014 0.00018 1.88951 D1 3.13327 -0.00045 -0.03614 -0.08812 -0.12428 3.00899 D2 0.02244 -0.00043 -0.04141 -0.09181 -0.13322 -0.11078 D3 -1.17357 -0.00004 -0.03721 -0.08117 -0.11843 -1.29200 D4 1.99878 -0.00003 -0.04248 -0.08486 -0.12737 1.87142 D5 1.05763 -0.00024 -0.03424 -0.08134 -0.11554 0.94209 D6 -2.05320 -0.00022 -0.03951 -0.08502 -0.12448 -2.17768 D7 -1.39322 0.00026 0.02603 0.04947 0.07547 -1.31775 D8 1.74694 0.00027 0.03057 0.05662 0.08714 1.83409 D9 2.94500 -0.00001 0.02716 0.04638 0.07354 3.01854 D10 -0.19803 -0.00001 0.03169 0.05353 0.08522 -0.11281 D11 0.81087 -0.00005 0.03066 0.04651 0.07721 0.88808 D12 -2.33216 -0.00005 0.03519 0.05366 0.08888 -2.24328 D13 2.71612 0.00001 0.01375 0.01378 0.02751 2.74363 D14 -0.46109 0.00014 0.01285 0.02146 0.03428 -0.42681 D15 -1.59684 -0.00029 0.01056 0.00891 0.01949 -1.57736 D16 1.50913 -0.00016 0.00965 0.01659 0.02626 1.53539 D17 0.44688 0.00011 0.00587 0.01081 0.01669 0.46357 D18 -2.73033 0.00024 0.00496 0.01849 0.02346 -2.70687 D19 -1.10297 -0.00038 -0.02508 -0.03718 -0.06231 -1.16529 D20 2.00731 -0.00003 -0.03842 -0.02855 -0.06695 1.94036 D21 3.09953 0.00023 -0.02325 -0.02665 -0.04990 3.04963 D22 -0.07336 0.00058 -0.03659 -0.01803 -0.05454 -0.12791 D23 1.04538 -0.00031 -0.02036 -0.03402 -0.05444 0.99094 D24 -2.12752 0.00004 -0.03369 -0.02540 -0.05908 -2.18660 D25 -3.10584 -0.00005 -0.00535 -0.00922 -0.01455 -3.12039 D26 0.00622 0.00005 -0.00351 -0.00207 -0.00559 0.00064 D27 0.00574 -0.00009 -0.00016 -0.00572 -0.00588 -0.00014 D28 3.11781 0.00001 0.00168 0.00142 0.00308 3.12088 D29 3.10798 0.00005 0.00497 0.00808 0.01307 3.12105 D30 -0.03769 0.00006 0.00535 0.00961 0.01498 -0.02271 D31 -0.00282 0.00007 -0.00027 0.00446 0.00418 0.00136 D32 3.13469 0.00008 0.00011 0.00599 0.00610 3.14079 D33 -0.00491 0.00005 0.00056 0.00323 0.00378 -0.00112 D34 3.13519 0.00002 0.00083 0.00210 0.00294 3.13812 D35 -3.11667 -0.00005 -0.00125 -0.00392 -0.00519 -3.12185 D36 0.02343 -0.00007 -0.00098 -0.00504 -0.00603 0.01739 D37 0.00108 0.00001 -0.00051 0.00062 0.00010 0.00117 D38 -3.14078 -0.00001 -0.00034 -0.00104 -0.00138 3.14102 D39 -3.13901 0.00004 -0.00079 0.00175 0.00095 -3.13806 D40 0.00232 0.00002 -0.00062 0.00010 -0.00053 0.00179 D41 0.00187 -0.00003 0.00008 -0.00190 -0.00183 0.00005 D42 -3.13730 -0.00005 0.00042 -0.00290 -0.00248 -3.13978 D43 -3.13945 -0.00001 -0.00010 -0.00025 -0.00035 -3.13980 D44 0.00456 -0.00003 0.00024 -0.00125 -0.00100 0.00356 D45 -0.00098 -0.00001 0.00032 -0.00067 -0.00034 -0.00132 D46 -3.13855 -0.00002 -0.00007 -0.00216 -0.00222 -3.14077 D47 3.13821 0.00001 -0.00002 0.00033 0.00031 3.13852 D48 0.00064 0.00000 -0.00040 -0.00117 -0.00157 -0.00093 D49 -3.13844 0.00003 0.00448 0.00843 0.01287 -3.12557 D50 0.00166 0.00007 0.00315 0.00844 0.01156 0.01322 D51 0.00455 0.00003 0.00005 0.00144 0.00149 0.00604 D52 -3.13853 0.00007 -0.00127 0.00144 0.00018 -3.13835 D53 3.13807 -0.00001 -0.00511 -0.00815 -0.01330 3.12477 D54 0.00626 0.00001 -0.00518 -0.00762 -0.01284 -0.00657 D55 -0.00495 0.00000 -0.00060 -0.00102 -0.00162 -0.00657 D56 -3.13676 0.00002 -0.00067 -0.00050 -0.00115 -3.13791 D57 -0.00190 -0.00003 0.00033 -0.00089 -0.00057 -0.00247 D58 3.13832 0.00001 0.00009 0.00065 0.00074 3.13906 D59 3.14118 -0.00007 0.00165 -0.00090 0.00073 -3.14127 D60 -0.00178 -0.00003 0.00141 0.00064 0.00205 0.00026 D61 -0.00041 0.00001 -0.00015 -0.00007 -0.00022 -0.00063 D62 3.13919 0.00003 -0.00035 0.00099 0.00063 3.13983 D63 -3.14063 -0.00003 0.00008 -0.00162 -0.00154 3.14102 D64 -0.00102 -0.00001 -0.00011 -0.00057 -0.00068 -0.00171 D65 0.00001 0.00002 -0.00040 0.00048 0.00008 0.00010 D66 3.13693 0.00002 -0.00017 0.00118 0.00101 3.13794 D67 -3.13959 -0.00001 -0.00020 -0.00058 -0.00077 -3.14036 D68 -0.00267 0.00000 0.00003 0.00012 0.00015 -0.00252 D69 0.00270 -0.00002 0.00078 0.00007 0.00084 0.00354 D70 3.13457 -0.00004 0.00084 -0.00045 0.00037 3.13494 D71 -3.13425 -0.00002 0.00055 -0.00062 -0.00007 -3.13432 D72 -0.00238 -0.00004 0.00061 -0.00115 -0.00055 -0.00292 D73 3.10347 0.00005 -0.00056 0.00227 0.00169 3.10516 D74 -0.05485 0.00004 -0.00045 0.00197 0.00151 -0.05335 D75 -0.00334 -0.00010 0.00034 -0.00535 -0.00501 -0.00835 D76 3.12153 -0.00011 0.00045 -0.00565 -0.00519 3.11633 D77 -3.10031 -0.00001 0.00036 -0.00276 -0.00242 -3.10272 D78 0.04844 0.00008 0.00020 0.00164 0.00184 0.05028 D79 0.00536 0.00010 -0.00053 0.00495 0.00441 0.00977 D80 -3.12908 0.00020 -0.00068 0.00935 0.00866 -3.12042 D81 -0.00007 0.00003 -0.00008 0.00188 0.00179 0.00172 D82 3.13097 0.00004 0.00056 0.00292 0.00348 3.13445 D83 -3.12470 0.00004 -0.00019 0.00218 0.00199 -3.12272 D84 0.00633 0.00005 0.00045 0.00323 0.00367 0.01001 D85 0.00149 0.00004 0.00002 0.00204 0.00206 0.00355 D86 3.13501 0.00000 -0.00005 -0.00016 -0.00021 3.13480 D87 -3.12951 0.00003 -0.00062 0.00099 0.00037 -3.12915 D88 0.00401 -0.00001 -0.00069 -0.00121 -0.00190 0.00210 D89 0.00053 -0.00004 -0.00021 -0.00244 -0.00265 -0.00212 D90 3.13478 -0.00007 -0.00011 -0.00394 -0.00405 3.13072 D91 -3.13299 0.00000 -0.00014 -0.00024 -0.00038 -3.13337 D92 0.00126 -0.00003 -0.00004 -0.00174 -0.00178 -0.00053 D93 -0.00397 -0.00003 0.00047 -0.00107 -0.00060 -0.00457 D94 3.13052 -0.00012 0.00062 -0.00543 -0.00481 3.12570 D95 -3.13824 0.00000 0.00037 0.00042 0.00078 -3.13746 D96 -0.00376 -0.00009 0.00052 -0.00394 -0.00343 -0.00719 D97 3.13433 0.00050 0.00214 0.03525 0.03735 -3.11151 D98 -0.01581 -0.00003 -0.00079 0.01744 0.01658 0.00077 D99 0.02512 0.00012 0.01580 0.02630 0.04218 0.06730 D100 -3.12502 -0.00041 0.01288 0.00849 0.02141 -3.10361 D101 3.11943 -0.00001 0.00539 0.01742 0.02285 -3.14090 D102 -0.01410 0.00048 0.00814 0.03419 0.04229 0.02819 D103 -3.12966 0.00009 -0.00082 0.00541 0.00459 -3.12507 D104 -1.01039 0.00002 0.00006 0.00494 0.00500 -1.00539 D105 1.03644 0.00001 -0.00022 0.00472 0.00449 1.04093 D106 -3.13861 -0.00003 0.00087 -0.00222 -0.00134 -3.13995 D107 -1.04876 0.00000 0.00081 -0.00133 -0.00052 -1.04928 D108 1.05314 0.00000 0.00086 -0.00130 -0.00044 1.05270 D109 1.05129 0.00000 -0.00005 -0.00218 -0.00223 1.04906 D110 3.14114 0.00003 -0.00012 -0.00129 -0.00141 3.13973 D111 -1.04015 0.00003 -0.00007 -0.00126 -0.00133 -1.04148 D112 -1.04618 -0.00005 0.00049 -0.00205 -0.00157 -1.04774 D113 1.04367 -0.00001 0.00042 -0.00117 -0.00075 1.04293 D114 -3.13762 -0.00001 0.00047 -0.00114 -0.00066 -3.13828 Item Value Threshold Converged? Maximum Force 0.003462 0.000450 NO RMS Force 0.000374 0.000300 NO Maximum Displacement 0.554276 0.001800 NO RMS Displacement 0.109797 0.001200 NO Predicted change in Energy=-1.846352D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.043877 -0.167858 0.063202 2 6 0 -0.014813 0.042290 1.887908 3 6 0 0.942747 -0.608721 2.678572 4 6 0 0.899472 -0.482467 4.061275 5 6 0 -0.088181 0.287975 4.670960 6 6 0 -1.038933 0.934609 3.890690 7 6 0 -1.004093 0.812459 2.503787 8 1 0 -1.750538 1.322272 1.907928 9 1 0 -1.809886 1.537398 4.356181 10 1 0 -0.116284 0.381676 5.750335 11 1 0 1.641427 -0.991563 4.665234 12 1 0 1.698062 -1.221549 2.201187 13 6 0 -1.469442 0.624246 -0.582839 14 6 0 -2.696816 -0.034323 -0.438319 15 6 0 -3.861426 0.535019 -0.936622 16 6 0 -3.816032 1.768213 -1.581758 17 6 0 -2.601846 2.428876 -1.725330 18 6 0 -1.432138 1.861965 -1.226720 19 1 0 -0.491426 2.382300 -1.349601 20 1 0 -2.559282 3.387043 -2.229265 21 1 0 -4.725214 2.210524 -1.971519 22 1 0 -4.804946 0.015234 -0.821055 23 1 0 -2.741672 -0.994097 0.061824 24 6 0 1.471492 0.845002 -0.474993 25 6 0 2.083925 0.540476 -1.691912 26 6 0 3.142116 1.312872 -2.155072 27 6 0 3.598381 2.393812 -1.406145 28 6 0 2.996418 2.698714 -0.189585 29 6 0 1.938115 1.926138 0.277131 30 1 0 1.485749 2.162273 1.232144 31 1 0 3.354646 3.533033 0.401759 32 1 0 4.427892 2.991469 -1.765658 33 1 0 3.616258 1.065728 -3.097416 34 1 0 1.734423 -0.312677 -2.260290 35 6 0 0.045152 -1.757832 -0.570008 36 6 0 1.141861 -2.629026 -0.359500 37 8 0 0.974947 -3.843433 -0.973881 38 6 0 2.045378 -4.786435 -0.807404 39 6 0 1.674767 -6.038406 -1.576249 40 1 0 2.466016 -6.785316 -1.473580 41 1 0 0.745166 -6.468764 -1.198091 42 1 0 1.543875 -5.820703 -2.638306 43 1 0 2.975238 -4.347358 -1.175441 44 1 0 2.182098 -4.993896 0.256794 45 8 0 2.173382 -2.371555 0.268712 46 1 0 -0.832459 -2.084162 -1.105596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.837706 0.000000 3 C 2.800444 1.402100 0.000000 4 C 4.100685 2.415535 1.389130 0.000000 5 C 4.632133 2.794838 2.415882 1.393110 0.000000 6 C 4.127660 2.419956 2.788934 2.407201 1.389563 7 C 2.831204 1.396833 2.416710 2.779598 2.410523 8 H 2.973790 2.156733 3.402412 3.862194 3.386376 9 H 4.977349 3.398530 3.872620 3.392262 2.150444 10 H 5.715866 3.878636 3.396787 2.152075 1.083798 11 H 4.940583 3.394925 2.140455 1.083717 2.151464 12 H 2.901306 2.151598 1.083492 2.154975 3.401338 13 C 1.826180 2.925613 4.239771 5.329575 5.442735 14 C 2.789401 3.551105 4.826112 5.777584 5.745745 15 C 4.092075 4.797623 6.120281 6.977135 6.763386 16 C 4.620948 5.428321 6.815145 7.690603 7.428624 17 C 4.116032 5.044207 6.417591 7.363419 7.198228 18 C 2.821826 3.875686 5.195736 6.236639 6.250304 19 H 2.964096 4.022968 5.218163 6.278461 6.387171 20 H 4.966805 5.883265 7.233062 8.155181 7.957617 21 H 5.704474 6.464078 7.854761 8.676630 8.325911 22 H 4.932193 5.503144 6.758157 7.524975 7.244618 23 H 2.905505 3.441576 4.535507 5.432799 5.470727 24 C 1.831290 2.904609 3.512528 4.760999 5.405894 25 C 2.782797 4.179475 4.660909 5.962257 6.728146 26 C 4.088078 5.284532 5.647465 6.848042 7.621020 27 C 4.621215 5.425460 5.722981 6.741645 7.413265 28 C 4.122939 4.521071 4.835599 5.708495 6.241099 29 C 2.831734 3.155537 3.630865 4.604335 5.108345 30 H 2.979082 2.678814 3.172603 3.916932 4.220865 31 H 4.977189 5.074169 5.306153 5.961894 6.372562 32 H 5.704880 6.464041 6.697670 7.646642 8.314677 33 H 4.926778 6.251845 6.581297 7.811830 8.641495 34 H 2.877070 4.515903 5.010663 6.378727 7.192002 35 C 1.711425 3.047193 3.560815 4.879058 5.627686 36 C 2.727929 3.677590 3.653924 4.920338 5.943688 37 O 3.930939 4.926287 4.879017 6.054303 7.075521 38 C 5.108348 5.901329 5.551677 6.598582 7.766221 39 C 6.309591 7.199300 6.936918 7.953064 9.064144 40 H 7.212434 8.004393 7.596778 8.533146 9.711371 41 H 6.464061 7.245328 7.029058 7.969975 8.988534 42 H 6.442266 7.569069 7.469625 8.590483 9.664622 43 H 5.253126 6.131356 5.741240 6.831500 8.065436 44 H 5.282056 5.731502 5.160500 6.039222 7.248254 45 O 3.071369 3.638220 3.229469 4.424369 5.618501 46 H 2.409621 3.761836 4.432630 5.679927 6.288846 6 7 8 9 10 6 C 0.000000 7 C 1.392708 0.000000 8 H 2.141963 1.082652 0.000000 9 H 1.083700 2.146207 2.458402 0.000000 10 H 2.148324 3.393207 4.280139 2.479444 0.000000 11 H 3.390337 3.863305 4.945907 4.289839 2.480479 12 H 3.872283 3.395644 4.295331 4.955954 4.296350 13 C 4.504900 3.127176 2.601956 5.034249 6.480661 14 C 4.735792 3.498333 2.870657 5.122908 6.718009 15 C 5.606164 4.480818 3.628648 5.764317 7.665833 16 C 6.193130 5.050954 4.079588 6.271923 8.328878 17 C 6.017907 4.801150 3.892282 6.197314 8.139693 18 C 5.215600 3.898893 3.196665 5.605071 7.252725 19 H 5.464085 4.192353 3.649729 5.916768 7.385954 20 H 6.766073 5.607929 4.694008 6.881197 8.869863 21 H 7.041457 5.985790 4.968682 6.999430 9.176816 22 H 6.101528 5.112399 4.299432 6.171802 8.080903 23 H 4.612964 3.499429 3.123462 5.071311 6.414403 24 C 5.036810 3.873333 4.035787 5.881079 6.441305 25 C 6.408825 5.216677 5.317252 7.261890 7.762292 26 C 7.360401 6.256711 6.359727 8.183468 8.601148 27 C 7.189605 6.242677 6.382963 7.949037 8.310393 28 C 6.003730 5.178446 5.369147 6.716636 7.095085 29 C 4.785787 3.854201 4.078028 5.553132 6.046642 30 H 3.866400 3.104575 3.411134 4.583807 5.113813 31 H 6.182879 5.551456 5.763585 6.803852 7.112360 32 H 8.130875 7.244495 7.379326 8.860085 9.162461 33 H 8.397715 7.265347 7.343145 9.231555 9.627174 34 H 6.861617 5.609085 5.673805 7.730627 8.250900 35 C 5.321870 4.141922 4.341856 6.210237 6.674600 36 C 5.959821 4.964610 5.396291 6.950507 6.926568 37 O 7.109813 6.139063 6.512880 8.069584 8.016071 38 C 8.019689 7.184071 7.687543 9.028651 8.624737 39 C 9.266851 8.411738 8.834692 10.233735 9.904754 40 H 10.032811 9.251339 9.744070 11.024382 10.498523 41 H 9.159074 8.353443 8.750779 10.073572 9.795471 42 H 9.743352 8.771094 9.085345 10.691688 10.563849 43 H 8.347360 7.483014 7.999052 9.387577 8.937989 44 H 7.663381 6.993893 7.621407 8.683243 8.022364 45 O 5.862458 5.022933 5.632809 6.917640 6.547598 46 H 5.841103 4.631146 4.639827 6.625864 7.321001 11 12 13 14 15 11 H 0.000000 12 H 2.475404 0.000000 13 C 6.311150 4.603351 0.000000 14 C 6.766308 5.262267 1.400374 0.000000 15 C 7.999540 6.621124 2.419651 1.388802 0.000000 16 C 8.742147 7.324929 2.795172 2.410235 1.392489 17 C 8.399052 6.872579 2.417501 2.780785 2.407342 18 C 7.232188 5.572860 1.395680 2.411824 2.783232 19 H 7.218743 5.512684 2.152950 3.396211 3.865216 20 H 9.184348 7.680690 3.395808 3.864214 3.391245 21 H 9.738274 8.393395 3.878758 3.391820 2.150455 22 H 8.524596 7.276860 3.399004 2.143165 1.083404 23 H 6.356331 4.933543 2.157127 1.083200 2.142182 24 C 5.461115 3.388792 2.951179 4.260206 5.361829 25 C 6.554102 4.290670 3.723369 4.975679 5.993137 26 C 7.353847 5.242670 4.920629 6.233402 7.151173 27 C 7.221639 5.449303 5.430656 6.816306 7.702225 28 C 6.246872 4.771791 4.939835 6.320148 7.229776 29 C 5.277921 3.696965 3.747788 5.083096 6.086303 30 H 4.664443 3.526241 3.793790 5.010921 5.995313 31 H 6.448590 5.346800 5.718593 7.074741 7.927865 32 H 8.061346 6.398231 6.463850 7.853579 8.685288 33 H 8.269893 6.081637 5.690549 6.937998 7.801694 34 H 6.959340 4.553257 3.735829 4.799265 5.812419 35 C 5.526574 3.270968 2.822845 3.241329 4.544549 36 C 5.308371 2.974470 4.177627 4.634020 5.947868 37 O 6.354287 4.180697 5.107652 5.317705 6.524012 38 C 6.671881 4.677677 6.455995 6.723630 7.951409 39 C 8.026696 6.121411 7.433966 7.513630 8.617916 40 H 8.481306 6.711868 8.436993 8.561688 9.690828 41 H 8.073512 6.324268 7.456126 7.336656 8.387016 42 H 8.756243 6.678075 7.405565 7.503705 8.515175 43 H 6.866869 4.775299 6.695013 7.163645 8.404440 44 H 5.978740 4.271482 6.752944 6.991734 8.277519 45 O 4.638616 2.298457 4.792717 5.448062 6.805873 46 H 6.373097 4.252347 2.830989 2.850075 4.007905 16 17 18 19 20 16 C 0.000000 17 C 1.389726 0.000000 18 C 2.412010 1.392198 0.000000 19 H 3.388807 2.144111 1.082030 0.000000 20 H 2.149255 1.083441 2.145090 2.461574 0.000000 21 H 1.083589 2.148716 3.394196 4.282669 2.478284 22 H 2.151640 3.390728 3.866628 4.948618 4.288958 23 H 3.389096 3.863964 3.395927 4.296020 4.947398 24 C 5.480435 4.545776 3.167077 2.642209 5.078049 25 C 6.027352 5.052091 3.784896 3.184638 5.472756 26 C 6.996560 5.867132 4.699696 3.872349 6.067423 27 C 7.442831 6.208536 5.061737 4.090214 6.291330 28 C 7.015230 5.811358 4.624706 3.689283 5.958178 29 C 6.049018 4.987368 3.691110 2.959224 5.351901 30 H 6.015165 5.052342 3.827566 3.259300 5.462937 31 H 7.646409 6.420550 5.325197 4.379922 6.474422 32 H 8.336214 7.052329 5.992177 4.974321 7.013701 33 H 7.617720 6.511959 5.442408 4.654169 6.654283 34 H 5.966412 5.158055 3.977996 3.612016 5.667874 35 C 5.325915 5.086245 3.964416 4.246925 6.000496 36 C 6.738719 6.439193 5.248480 5.362957 7.306679 37 O 7.403618 7.259475 6.197544 6.407118 8.145339 38 C 8.827184 8.631338 7.514664 7.623655 9.488431 39 C 9.544224 9.487176 8.496522 8.697818 10.353390 40 H 10.613137 10.518932 9.488520 9.633639 11.371084 41 H 9.423350 9.520949 8.610605 8.938313 10.446034 42 H 9.350751 9.277720 8.358984 8.549413 10.088894 43 H 9.148041 8.793383 7.614676 7.572079 9.568825 44 H 9.224097 9.050552 7.890903 8.008527 9.944914 45 O 7.512323 7.058551 5.758367 5.685004 7.861262 46 H 4.895838 4.886954 3.993270 4.486103 5.846249 21 22 23 24 25 21 H 0.000000 22 H 2.479763 0.000000 23 H 4.282350 2.460758 0.000000 24 C 6.519464 6.340501 4.628306 0.000000 25 C 7.016525 6.963535 5.358815 1.395959 0.000000 26 C 7.920502 8.162062 6.697440 2.415068 1.389561 27 C 8.344787 8.753049 7.336834 2.790970 2.410413 28 C 7.939598 8.274122 6.828304 2.417251 2.783454 29 C 7.038271 7.094113 5.520375 1.397240 2.412146 30 H 6.988694 6.956885 5.404018 2.156321 3.396784 31 H 8.524413 8.969344 7.601024 3.397127 3.866987 32 H 9.188667 9.746566 8.403992 3.874717 3.392194 33 H 8.494608 8.786469 7.392358 3.394973 2.144615 34 H 6.940955 6.703900 5.088416 2.143978 1.083087 35 C 6.361484 5.170129 2.957852 2.969549 3.270702 36 C 7.774473 6.524543 4.234659 3.491542 3.564906 37 O 8.374814 6.951247 4.796317 4.740978 4.578653 38 C 9.805791 8.365594 6.168730 5.670356 5.399984 39 C 10.448007 8.899638 6.901686 6.973908 6.592608 40 H 11.527657 9.976981 7.938242 7.759382 7.338998 41 H 10.288503 8.543309 6.611914 7.385228 7.153012 42 H 10.210127 8.812950 6.996623 7.008337 6.453830 43 H 10.145764 8.926873 6.742273 5.450916 4.995208 44 H 10.226437 8.664406 6.346646 5.927327 5.868252 45 O 8.579319 7.455295 5.108615 3.375201 3.511691 46 H 5.860691 4.502120 2.489218 3.779663 3.967088 26 27 28 29 30 26 C 0.000000 27 C 1.391942 0.000000 28 C 2.409341 1.391166 0.000000 29 C 2.782324 2.410108 1.390936 0.000000 30 H 3.865006 3.387830 2.142710 1.082795 0.000000 31 H 3.392886 2.150755 1.083561 2.145742 2.461971 32 H 2.150012 1.083758 2.149146 3.392183 4.281424 33 H 1.083468 2.150471 3.392097 3.865752 4.948390 34 H 2.152924 3.395436 3.866384 3.390028 4.287693 35 C 4.640349 5.528175 5.358684 4.227598 4.548659 36 C 4.771127 5.688485 5.643852 4.667851 5.060448 37 O 5.716583 6.780301 6.892108 5.981694 6.418408 38 C 6.341971 7.370635 7.570577 6.800467 7.263435 39 C 7.518606 8.650522 8.944655 8.181584 8.670290 40 H 8.154887 9.248956 9.585238 8.901297 9.399001 41 H 8.198478 9.312861 9.493570 8.606612 8.997183 42 H 7.326376 8.556721 8.982571 8.286660 8.871959 43 H 5.746802 6.773840 7.114737 6.522449 7.098615 44 H 6.820122 7.703860 7.748459 6.924363 7.255823 45 O 4.515327 5.248284 5.157039 4.304135 4.685791 46 H 5.332774 6.306736 6.194778 5.066608 5.373204 31 32 33 34 35 31 H 0.000000 32 H 2.478476 0.000000 33 H 4.289552 2.478065 0.000000 34 H 4.949860 4.291482 2.478323 0.000000 35 C 6.315880 6.572203 5.207023 2.792699 0.000000 36 C 6.591427 6.660724 5.222071 3.054440 1.416356 37 O 7.871951 7.698417 5.965382 3.833783 2.318914 38 C 8.508221 8.190874 6.477626 4.714030 3.637266 39 C 9.917004 9.442151 7.520110 5.766753 4.689507 40 H 10.524965 9.975960 8.099308 6.561188 5.652665 41 H 10.459677 10.167625 8.283669 6.324895 4.803893 42 H 10.000663 9.313079 7.206142 5.524269 4.799057 43 H 8.045625 7.504461 5.779826 4.358344 3.956968 44 H 8.608392 8.538147 7.072947 5.333848 3.965129 45 O 6.023060 6.163075 5.022710 3.290518 2.368432 46 H 7.166369 7.339550 5.803467 3.325712 1.078678 36 37 38 39 40 36 C 0.000000 37 O 1.371170 0.000000 38 C 2.381465 1.436242 0.000000 39 C 3.659008 2.381282 1.515225 0.000000 40 H 4.502144 3.335815 2.148546 1.092927 0.000000 41 H 3.950214 2.644888 2.161809 1.091956 1.771277 42 H 3.942254 2.646429 2.161808 1.092013 1.771273 43 H 2.641911 2.072615 1.092190 2.170602 2.508352 44 H 2.656035 2.072520 1.092818 2.169893 2.506789 45 O 1.234900 2.268636 2.646896 4.135008 4.754209 46 H 2.179788 2.525688 3.958932 4.705713 5.754667 41 42 43 44 45 41 H 0.000000 42 H 1.769784 0.000000 43 H 3.078002 2.521808 0.000000 44 H 2.521250 3.077750 1.760222 0.000000 45 O 4.580222 4.554520 2.575335 2.622383 0.000000 46 H 4.660707 4.685925 4.430066 4.405702 3.317589 46 46 H 0.000000 Stoichiometry C22H21O2P Framework group C1[X(C22H21O2P)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.213747 0.035160 -0.194569 2 6 0 -0.718491 -1.655328 0.319868 3 6 0 0.191304 -2.449442 1.032286 4 6 0 -0.162716 -3.739141 1.407824 5 6 0 -1.416916 -4.251524 1.083472 6 6 0 -2.321233 -3.467534 0.377457 7 6 0 -1.974301 -2.173914 -0.004405 8 1 0 -2.688819 -1.573773 -0.553432 9 1 0 -3.299723 -3.857190 0.122250 10 1 0 -1.686274 -5.258805 1.379191 11 1 0 0.547583 -4.347437 1.955448 12 1 0 1.172219 -2.053348 1.266530 13 6 0 -1.550097 0.651424 -1.275920 14 6 0 -1.644703 0.164420 -2.585471 15 6 0 -2.638972 0.628935 -3.436604 16 6 0 -3.551589 1.581640 -2.991062 17 6 0 -3.465642 2.066454 -1.691482 18 6 0 -2.470871 1.603016 -0.834819 19 1 0 -2.409536 1.992010 0.173005 20 1 0 -4.170564 2.810262 -1.339802 21 1 0 -4.325845 1.944408 -3.656713 22 1 0 -2.701013 0.246664 -4.448426 23 1 0 -0.938976 -0.576530 -2.940810 24 6 0 -0.251755 1.020655 1.348472 25 6 0 0.516458 2.184302 1.415383 26 6 0 0.480493 2.981806 2.552737 27 6 0 -0.320925 2.622823 3.632720 28 6 0 -1.084049 1.461089 3.574772 29 6 0 -1.048567 0.660132 2.438149 30 1 0 -1.634605 -0.249875 2.408284 31 1 0 -1.701688 1.172198 4.416893 32 1 0 -0.343096 3.242491 4.521568 33 1 0 1.084882 3.879835 2.599205 34 1 0 1.150711 2.447468 0.577801 35 6 0 1.232205 0.211200 -1.093016 36 6 0 2.493487 -0.069765 -0.513111 37 8 0 3.533440 0.165719 -1.375174 38 6 0 4.849089 -0.096285 -0.862131 39 6 0 5.841872 0.247708 -1.953898 40 1 0 6.859788 0.060061 -1.603004 41 1 0 5.668660 -0.358786 -2.845262 42 1 0 5.764334 1.299911 -2.235586 43 1 0 5.013423 0.502946 0.036087 44 1 0 4.920609 -1.146957 -0.570201 45 8 0 2.700684 -0.454425 0.641915 46 1 0 1.146656 0.510679 -2.125750 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2090661 0.1565872 0.1545788 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 859 symmetry adapted cartesian basis functions of A symmetry. There are 809 symmetry adapted basis functions of A symmetry. 809 basis functions, 1232 primitive gaussians, 859 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2269.8042429416 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.07D-06 NBF= 809 NBsUse= 804 1.00D-06 EigRej= 8.94D-07 NBFU= 804 Initial guess from the checkpoint file: "/scratch/webmo-13362/124567/Gau-8359.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989686 -0.140377 0.004376 0.028210 Ang= -16.47 deg. ExpMin= 3.48D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1343.09677247 A.U. after 14 cycles NFock= 14 Conv=0.24D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000108029 -0.000465024 -0.001673554 2 6 0.000449202 -0.000687564 0.000119436 3 6 -0.001327870 -0.000247682 -0.000769866 4 6 0.000265285 -0.000210012 0.000145536 5 6 0.000188617 -0.000084001 -0.000287345 6 6 0.000134833 -0.000059557 -0.000333519 7 6 0.000300867 0.000644165 0.000225476 8 1 0.000107413 -0.000140763 0.000440106 9 1 -0.000009615 -0.000140492 0.000050938 10 1 0.000072448 -0.000010079 -0.000071913 11 1 -0.000124571 0.000035977 0.000074544 12 1 0.000543320 0.000141373 0.000114176 13 6 -0.000333430 0.000199437 -0.000201245 14 6 0.000331609 -0.000055274 -0.000187360 15 6 0.000124037 0.000313367 -0.000100530 16 6 0.000027977 -0.000029413 0.000023192 17 6 0.000064329 -0.000040042 0.000101210 18 6 -0.000323049 -0.000513531 0.000118276 19 1 0.000041344 0.000004622 -0.000027335 20 1 -0.000057744 -0.000003064 0.000047177 21 1 0.000046811 0.000011049 0.000013337 22 1 0.000024325 -0.000007996 -0.000033943 23 1 0.000047227 0.000216499 0.000052197 24 6 0.000325678 0.000828679 0.000268508 25 6 -0.000338663 -0.000163344 0.000248573 26 6 -0.000076482 0.000193029 0.000169077 27 6 -0.000083891 -0.000234690 -0.000034608 28 6 -0.000020887 -0.000163836 -0.000093002 29 6 -0.000266751 -0.000294203 -0.000208004 30 1 -0.000051910 -0.000098115 -0.000026118 31 1 -0.000019456 -0.000026395 -0.000040446 32 1 -0.000065248 0.000012052 0.000009376 33 1 0.000022236 -0.000075704 0.000067311 34 1 0.000035030 -0.000009694 -0.000059354 35 6 -0.001372868 0.000919644 0.001918690 36 6 0.004245429 0.001189046 0.000372017 37 8 -0.000739238 -0.000817664 0.000073414 38 6 0.000198837 0.000020689 0.000123518 39 6 0.000043713 -0.000085504 0.000038168 40 1 -0.000046838 -0.000024843 -0.000031481 41 1 0.000033077 -0.000001209 -0.000021767 42 1 0.000004973 -0.000007733 0.000051621 43 1 -0.000054508 0.000028171 -0.000041080 44 1 -0.000069312 0.000081352 -0.000096549 45 8 -0.003024027 -0.000196959 0.000035254 46 1 0.000619713 0.000055236 -0.000562114 ------------------------------------------------------------------- Cartesian Forces: Max 0.004245429 RMS 0.000585409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002554634 RMS 0.000492317 Search for a local minimum. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 DE= -2.65D-05 DEPred=-1.85D-04 R= 1.43D-01 Trust test= 1.43D-01 RLast= 4.07D-01 DXMaxT set to 1.28D+00 ITU= 0 1 1 1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00150 0.00322 0.01092 0.01198 0.01291 Eigenvalues --- 0.01542 0.01737 0.01944 0.02141 0.02173 Eigenvalues --- 0.02205 0.02439 0.02763 0.02813 0.02821 Eigenvalues --- 0.02828 0.02829 0.02832 0.02835 0.02837 Eigenvalues --- 0.02845 0.02846 0.02851 0.02856 0.02857 Eigenvalues --- 0.02859 0.02860 0.02860 0.02861 0.02864 Eigenvalues --- 0.02865 0.02866 0.02868 0.02869 0.02872 Eigenvalues --- 0.02991 0.05290 0.05503 0.05603 0.05626 Eigenvalues --- 0.06728 0.07023 0.07909 0.09439 0.11311 Eigenvalues --- 0.13660 0.15603 0.15891 0.15952 0.15992 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16008 0.16015 0.16030 0.16038 0.16048 Eigenvalues --- 0.16750 0.17630 0.21619 0.21912 0.21977 Eigenvalues --- 0.22001 0.22002 0.22014 0.22047 0.22390 Eigenvalues --- 0.23188 0.23528 0.23612 0.23660 0.24976 Eigenvalues --- 0.25364 0.25624 0.26070 0.26183 0.26507 Eigenvalues --- 0.27277 0.29123 0.29432 0.31756 0.31915 Eigenvalues --- 0.32119 0.32137 0.32321 0.33146 0.33210 Eigenvalues --- 0.33219 0.33232 0.33249 0.33256 0.33260 Eigenvalues --- 0.33273 0.33276 0.33287 0.33317 0.33324 Eigenvalues --- 0.33392 0.33431 0.33474 0.34928 0.41805 Eigenvalues --- 0.44159 0.48756 0.50389 0.50451 0.50513 Eigenvalues --- 0.50595 0.50707 0.50979 0.54398 0.56075 Eigenvalues --- 0.56117 0.56296 0.56461 0.56578 0.56671 Eigenvalues --- 0.56692 0.56752 0.56865 0.56928 0.56998 Eigenvalues --- 0.59400 0.95489 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-9.89468647D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.70284 -0.24741 0.57416 -0.32791 0.29832 Iteration 1 RMS(Cart)= 0.06901562 RMS(Int)= 0.00099349 Iteration 2 RMS(Cart)= 0.00180096 RMS(Int)= 0.00005892 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00005892 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005892 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.47276 -0.00039 -0.00037 0.00006 -0.00032 3.47244 R2 3.45098 0.00011 0.00129 -0.00005 0.00124 3.45222 R3 3.46064 -0.00053 0.00192 -0.00003 0.00189 3.46253 R4 3.23412 -0.00176 -0.00331 0.00082 -0.00249 3.23163 R5 2.64958 -0.00050 -0.00123 -0.00036 -0.00160 2.64799 R6 2.63963 0.00003 0.00068 0.00001 0.00068 2.64031 R7 2.62508 -0.00024 0.00034 -0.00017 0.00017 2.62525 R8 2.04750 0.00025 -0.00075 -0.00044 -0.00119 2.04631 R9 2.63260 -0.00049 -0.00103 -0.00020 -0.00122 2.63138 R10 2.04793 -0.00006 -0.00003 -0.00002 -0.00005 2.04788 R11 2.62589 -0.00002 0.00044 -0.00012 0.00033 2.62623 R12 2.04808 -0.00007 -0.00003 0.00007 0.00004 2.04812 R13 2.63184 -0.00023 -0.00115 0.00037 -0.00077 2.63106 R14 2.04790 -0.00005 0.00000 0.00000 0.00000 2.04790 R15 2.04592 -0.00039 -0.00048 0.00002 -0.00046 2.04546 R16 2.64632 -0.00048 -0.00066 0.00010 -0.00057 2.64575 R17 2.63745 -0.00044 0.00029 -0.00025 0.00004 2.63749 R18 2.62446 0.00005 0.00054 0.00008 0.00062 2.62508 R19 2.04695 -0.00017 -0.00051 0.00003 -0.00048 2.04647 R20 2.63142 -0.00022 -0.00072 0.00005 -0.00066 2.63076 R21 2.04734 -0.00002 0.00008 0.00001 0.00009 2.04742 R22 2.62620 -0.00027 0.00013 -0.00006 0.00008 2.62628 R23 2.04769 -0.00004 0.00002 0.00001 0.00003 2.04772 R24 2.63087 -0.00016 -0.00076 -0.00006 -0.00082 2.63005 R25 2.04741 -0.00003 0.00004 0.00002 0.00006 2.04747 R26 2.04474 0.00004 0.00006 0.00006 0.00012 2.04486 R27 2.63798 -0.00042 -0.00079 0.00007 -0.00072 2.63726 R28 2.64040 -0.00074 -0.00028 -0.00074 -0.00102 2.63938 R29 2.62589 -0.00022 0.00010 0.00013 0.00023 2.62612 R30 2.04674 0.00003 0.00022 0.00015 0.00037 2.04711 R31 2.63039 -0.00027 -0.00040 -0.00021 -0.00061 2.62978 R32 2.04746 -0.00003 0.00004 0.00006 0.00010 2.04755 R33 2.62892 -0.00009 0.00015 0.00008 0.00023 2.62915 R34 2.04801 -0.00005 0.00001 0.00002 0.00003 2.04803 R35 2.62849 -0.00015 -0.00017 -0.00013 -0.00030 2.62819 R36 2.04763 -0.00005 0.00007 0.00000 0.00007 2.04770 R37 2.04619 -0.00002 0.00017 0.00002 0.00019 2.04637 R38 2.67652 0.00042 0.00112 0.00179 0.00291 2.67944 R39 2.03841 -0.00024 -0.00059 -0.00004 -0.00063 2.03777 R40 2.59114 0.00075 0.00024 0.00146 0.00170 2.59284 R41 2.33362 -0.00255 -0.00166 -0.00212 -0.00378 2.32984 R42 2.71410 0.00007 0.00069 -0.00002 0.00067 2.71478 R43 2.86336 0.00007 -0.00002 -0.00008 -0.00010 2.86326 R44 2.06394 -0.00002 0.00029 -0.00003 0.00026 2.06420 R45 2.06513 -0.00012 -0.00041 0.00024 -0.00017 2.06495 R46 2.06533 -0.00002 0.00004 0.00003 0.00007 2.06540 R47 2.06350 -0.00004 0.00001 -0.00001 0.00000 2.06350 R48 2.06360 -0.00005 -0.00001 0.00006 0.00005 2.06366 A1 1.84959 0.00122 0.00711 0.00020 0.00727 1.85686 A2 1.82705 0.00019 -0.00213 -0.00022 -0.00237 1.82468 A3 2.06421 -0.00198 -0.01242 -0.00031 -0.01275 2.05146 A4 1.87774 -0.00074 -0.00336 -0.00152 -0.00482 1.87292 A5 1.84699 0.00086 0.00631 0.00084 0.00714 1.85413 A6 1.98725 0.00055 0.00516 0.00079 0.00600 1.99325 A7 2.07718 -0.00221 0.00171 -0.00174 0.00004 2.07722 A8 2.12170 0.00220 -0.00134 0.00213 0.00086 2.12256 A9 2.08410 0.00001 -0.00075 -0.00023 -0.00094 2.08315 A10 2.09189 0.00036 0.00104 0.00061 0.00164 2.09353 A11 2.08317 0.00011 0.00190 0.00023 0.00215 2.08532 A12 2.10794 -0.00047 -0.00305 -0.00071 -0.00375 2.10419 A13 2.10362 -0.00032 -0.00059 -0.00041 -0.00100 2.10262 A14 2.08369 0.00028 0.00033 0.00076 0.00109 2.08478 A15 2.09587 0.00003 0.00026 -0.00035 -0.00008 2.09579 A16 2.09057 0.00011 -0.00008 0.00017 0.00009 2.09066 A17 2.09677 -0.00012 0.00000 -0.00021 -0.00022 2.09655 A18 2.09585 0.00001 0.00008 0.00005 0.00013 2.09597 A19 2.09584 0.00016 0.00034 0.00003 0.00038 2.09622 A20 2.09948 -0.00016 -0.00039 -0.00032 -0.00071 2.09877 A21 2.08786 0.00000 0.00005 0.00028 0.00034 2.08820 A22 2.10035 -0.00034 0.00002 -0.00017 -0.00016 2.10019 A23 2.10049 0.00045 0.00092 -0.00002 0.00091 2.10140 A24 2.08234 -0.00011 -0.00095 0.00019 -0.00074 2.08160 A25 2.07809 0.00022 0.00289 -0.00028 0.00265 2.08074 A26 2.12435 -0.00017 -0.00177 -0.00020 -0.00193 2.12243 A27 2.08070 -0.00005 -0.00116 0.00046 -0.00069 2.08001 A28 2.10036 -0.00004 0.00032 -0.00052 -0.00021 2.10015 A29 2.09513 -0.00004 -0.00064 0.00020 -0.00044 2.09470 A30 2.08769 0.00009 0.00032 0.00032 0.00065 2.08834 A31 2.09665 0.00009 0.00048 0.00017 0.00065 2.09730 A32 2.08903 -0.00005 -0.00052 -0.00007 -0.00059 2.08844 A33 2.09751 -0.00004 0.00004 -0.00010 -0.00006 2.09745 A34 2.09134 -0.00013 -0.00062 0.00009 -0.00053 2.09081 A35 2.09531 0.00009 0.00044 0.00003 0.00047 2.09578 A36 2.09654 0.00004 0.00018 -0.00011 0.00006 2.09660 A37 2.09842 -0.00006 -0.00007 -0.00011 -0.00018 2.09823 A38 2.09763 -0.00002 -0.00002 -0.00018 -0.00020 2.09743 A39 2.08713 0.00009 0.00008 0.00029 0.00038 2.08751 A40 2.09889 0.00020 0.00105 -0.00007 0.00097 2.09986 A41 2.09681 -0.00010 0.00022 0.00034 0.00056 2.09737 A42 2.08744 -0.00010 -0.00128 -0.00026 -0.00153 2.08591 A43 2.06866 -0.00051 -0.00214 -0.00094 -0.00308 2.06558 A44 2.12952 0.00009 0.00171 0.00060 0.00230 2.13182 A45 2.08465 0.00041 0.00042 0.00035 0.00077 2.08541 A46 2.09833 -0.00016 -0.00006 0.00002 -0.00003 2.09830 A47 2.08029 0.00015 0.00000 0.00004 0.00004 2.08034 A48 2.10444 0.00002 0.00006 -0.00007 -0.00002 2.10442 A49 2.09664 -0.00005 -0.00015 -0.00033 -0.00047 2.09617 A50 2.09020 -0.00001 0.00008 0.00008 0.00016 2.09036 A51 2.09631 0.00006 0.00006 0.00025 0.00031 2.09662 A52 2.09310 0.00001 0.00009 0.00003 0.00012 2.09322 A53 2.09516 0.00002 0.00019 -0.00003 0.00016 2.09532 A54 2.09488 -0.00002 -0.00028 0.00000 -0.00028 2.09460 A55 2.09546 -0.00001 -0.00005 0.00028 0.00023 2.09569 A56 2.09780 0.00000 -0.00024 -0.00014 -0.00038 2.09743 A57 2.08989 0.00002 0.00029 -0.00014 0.00015 2.09004 A58 2.09816 -0.00020 -0.00027 -0.00035 -0.00062 2.09754 A59 2.09901 -0.00001 -0.00001 -0.00058 -0.00059 2.09842 A60 2.08597 0.00021 0.00027 0.00092 0.00119 2.08716 A61 2.11418 -0.00255 -0.01414 0.00440 -0.00928 2.10489 A62 2.05348 0.00160 0.01001 -0.00085 0.00962 2.06311 A63 2.11495 0.00095 0.00312 -0.00336 0.00022 2.11517 A64 1.96483 0.00050 0.00238 -0.00056 0.00181 1.96664 A65 2.20701 -0.00126 -0.00448 0.00140 -0.00309 2.20392 A66 2.11097 0.00080 0.00220 -0.00064 0.00155 2.11252 A67 2.02511 -0.00047 -0.00094 -0.00200 -0.00293 2.02218 A68 1.87695 0.00017 0.00003 0.00084 0.00086 1.87781 A69 1.90870 -0.00009 -0.00065 0.00032 -0.00034 1.90837 A70 1.90791 -0.00010 -0.00041 -0.00100 -0.00141 1.90650 A71 1.94919 -0.00001 -0.00020 0.00063 0.00043 1.94962 A72 1.94751 -0.00001 0.00055 -0.00058 -0.00003 1.94748 A73 1.87334 0.00004 0.00063 -0.00022 0.00041 1.87375 A74 1.91763 0.00009 0.00030 0.00011 0.00040 1.91804 A75 1.93708 0.00002 -0.00016 0.00001 -0.00015 1.93693 A76 1.93702 -0.00003 0.00002 0.00012 0.00014 1.93715 A77 1.89068 -0.00004 -0.00012 -0.00011 -0.00023 1.89045 A78 1.89060 -0.00003 -0.00005 -0.00010 -0.00015 1.89045 A79 1.88951 -0.00001 0.00000 -0.00003 -0.00003 1.88948 D1 3.00899 0.00011 0.08239 -0.02025 0.06215 3.07114 D2 -0.11078 0.00013 0.09333 -0.02878 0.06455 -0.04623 D3 -1.29200 -0.00014 0.08062 -0.02196 0.05871 -1.23329 D4 1.87142 -0.00012 0.09155 -0.03048 0.06112 1.93253 D5 0.94209 -0.00072 0.07665 -0.02131 0.05529 0.99738 D6 -2.17768 -0.00069 0.08759 -0.02983 0.05769 -2.11999 D7 -1.31775 0.00055 -0.05868 0.01358 -0.04508 -1.36283 D8 1.83409 0.00051 -0.06749 0.01584 -0.05162 1.78247 D9 3.01854 0.00010 -0.05798 0.01440 -0.04358 2.97497 D10 -0.11281 0.00006 -0.06679 0.01666 -0.05011 -0.16292 D11 0.88808 -0.00063 -0.06576 0.01381 -0.05200 0.83607 D12 -2.24328 -0.00066 -0.07457 0.01607 -0.05854 -2.30181 D13 2.74363 -0.00112 -0.02944 0.00331 -0.02610 2.71753 D14 -0.42681 -0.00111 -0.02978 0.00330 -0.02645 -0.45326 D15 -1.57736 0.00004 -0.02376 0.00281 -0.02096 -1.59832 D16 1.53539 0.00005 -0.02410 0.00280 -0.02132 1.51408 D17 0.46357 0.00093 -0.01511 0.00332 -0.01181 0.45176 D18 -2.70687 0.00094 -0.01544 0.00330 -0.01216 -2.71903 D19 -1.16529 0.00137 0.04640 -0.00210 0.04440 -1.12088 D20 1.94036 0.00129 0.07124 0.00416 0.07530 2.01567 D21 3.04963 0.00035 0.04025 -0.00282 0.03746 3.08709 D22 -0.12791 0.00028 0.06509 0.00343 0.06836 -0.05954 D23 0.99094 0.00040 0.03712 -0.00195 0.03532 1.02626 D24 -2.18660 0.00032 0.06195 0.00431 0.06623 -2.12037 D25 -3.12039 0.00001 0.00994 -0.00667 0.00321 -3.11718 D26 0.00064 0.00020 0.00539 0.00037 0.00574 0.00637 D27 -0.00014 0.00001 -0.00081 0.00170 0.00089 0.00074 D28 3.12088 0.00021 -0.00536 0.00874 0.00341 3.12430 D29 3.12105 -0.00009 -0.00932 0.00495 -0.00442 3.11663 D30 -0.02271 0.00001 -0.01139 0.00866 -0.00278 -0.02549 D31 0.00136 -0.00004 0.00156 -0.00359 -0.00202 -0.00066 D32 3.14079 0.00006 -0.00052 0.00012 -0.00038 3.14041 D33 -0.00112 0.00001 -0.00041 0.00098 0.00056 -0.00056 D34 3.13812 0.00003 -0.00141 0.00154 0.00012 3.13825 D35 -3.12185 -0.00020 0.00411 -0.00617 -0.00206 -3.12392 D36 0.01739 -0.00017 0.00311 -0.00562 -0.00250 0.01489 D37 0.00117 0.00000 0.00090 -0.00180 -0.00089 0.00028 D38 3.14102 0.00000 0.00051 -0.00029 0.00023 3.14125 D39 -3.13806 -0.00003 0.00190 -0.00236 -0.00045 -3.13851 D40 0.00179 -0.00003 0.00151 -0.00085 0.00067 0.00246 D41 0.00005 -0.00003 -0.00015 -0.00009 -0.00024 -0.00020 D42 -3.13978 -0.00007 -0.00019 -0.00048 -0.00068 -3.14046 D43 -3.13980 -0.00003 0.00023 -0.00160 -0.00136 -3.14116 D44 0.00356 -0.00007 0.00019 -0.00199 -0.00180 0.00176 D45 -0.00132 0.00005 -0.00108 0.00280 0.00171 0.00039 D46 -3.14077 -0.00005 0.00097 -0.00088 0.00008 -3.14069 D47 3.13852 0.00009 -0.00104 0.00318 0.00214 3.14066 D48 -0.00093 -0.00001 0.00101 -0.00049 0.00052 -0.00041 D49 -3.12557 -0.00007 -0.00917 0.00118 -0.00797 -3.13354 D50 0.01322 0.00002 -0.00675 0.00236 -0.00438 0.00884 D51 0.00604 -0.00003 -0.00058 -0.00102 -0.00160 0.00444 D52 -3.13835 0.00006 0.00184 0.00015 0.00199 -3.13637 D53 3.12477 0.00010 0.01016 -0.00073 0.00946 3.13423 D54 -0.00657 0.00004 0.01127 -0.00147 0.00983 0.00326 D55 -0.00657 0.00006 0.00138 0.00153 0.00291 -0.00366 D56 -3.13791 0.00000 0.00249 0.00080 0.00328 -3.13463 D57 -0.00247 -0.00001 -0.00036 -0.00024 -0.00060 -0.00307 D58 3.13906 0.00001 -0.00032 0.00042 0.00010 3.13916 D59 -3.14127 -0.00010 -0.00277 -0.00141 -0.00417 3.13774 D60 0.00026 -0.00007 -0.00273 -0.00075 -0.00348 -0.00321 D61 -0.00063 0.00002 0.00050 0.00101 0.00150 0.00088 D62 3.13983 0.00003 0.00042 0.00065 0.00107 3.14090 D63 3.14102 -0.00001 0.00046 0.00035 0.00080 -3.14136 D64 -0.00171 0.00001 0.00038 -0.00001 0.00037 -0.00134 D65 0.00010 0.00001 0.00030 -0.00049 -0.00020 -0.00010 D66 3.13794 0.00002 -0.00032 -0.00008 -0.00040 3.13754 D67 -3.14036 0.00000 0.00038 -0.00014 0.00024 -3.14012 D68 -0.00252 0.00001 -0.00024 0.00027 0.00003 -0.00248 D69 0.00354 -0.00005 -0.00125 -0.00078 -0.00202 0.00152 D70 3.13494 0.00000 -0.00234 -0.00005 -0.00238 3.13256 D71 -3.13432 -0.00006 -0.00063 -0.00119 -0.00182 -3.13614 D72 -0.00292 0.00000 -0.00172 -0.00046 -0.00218 -0.00510 D73 3.10516 0.00001 -0.00025 0.00001 -0.00024 3.10492 D74 -0.05335 -0.00001 -0.00006 -0.00025 -0.00030 -0.05364 D75 -0.00835 0.00002 0.00006 0.00001 0.00007 -0.00827 D76 3.11633 -0.00001 0.00026 -0.00024 0.00001 3.11635 D77 -3.10272 0.00000 0.00071 -0.00012 0.00059 -3.10213 D78 0.05028 0.00001 0.00093 0.00121 0.00215 0.05243 D79 0.00977 -0.00001 0.00033 -0.00015 0.00018 0.00995 D80 -3.12042 0.00000 0.00056 0.00118 0.00173 -3.11868 D81 0.00172 -0.00002 -0.00023 -0.00028 -0.00051 0.00121 D82 3.13445 -0.00005 -0.00089 0.00009 -0.00081 3.13364 D83 -3.12272 0.00001 -0.00043 -0.00003 -0.00045 -3.12317 D84 0.01001 -0.00002 -0.00109 0.00034 -0.00075 0.00926 D85 0.00355 0.00000 0.00000 0.00068 0.00069 0.00423 D86 3.13480 0.00002 0.00049 0.00058 0.00107 3.13587 D87 -3.12915 0.00003 0.00067 0.00031 0.00098 -3.12816 D88 0.00210 0.00005 0.00115 0.00021 0.00137 0.00347 D89 -0.00212 0.00000 0.00039 -0.00082 -0.00043 -0.00255 D90 3.13072 0.00001 0.00039 -0.00072 -0.00032 3.13040 D91 -3.13337 -0.00001 -0.00010 -0.00072 -0.00082 -3.13419 D92 -0.00053 0.00000 -0.00010 -0.00061 -0.00071 -0.00124 D93 -0.00457 0.00000 -0.00056 0.00056 0.00000 -0.00457 D94 3.12570 -0.00001 -0.00078 -0.00077 -0.00156 3.12415 D95 -3.13746 -0.00001 -0.00056 0.00045 -0.00010 -3.13756 D96 -0.00719 -0.00001 -0.00078 -0.00088 -0.00166 -0.00885 D97 -3.11151 -0.00048 -0.01515 0.00144 -0.01358 -3.12509 D98 0.00077 0.00091 -0.00911 0.00934 0.00038 0.00115 D99 0.06730 -0.00042 -0.04036 -0.00509 -0.04560 0.02170 D100 -3.10361 0.00098 -0.03432 0.00281 -0.03164 -3.13525 D101 -3.14090 0.00053 -0.01111 0.01240 0.00127 -3.13963 D102 0.02819 -0.00074 -0.01674 0.00495 -0.01178 0.01641 D103 -3.12507 -0.00006 -0.00287 -0.00768 -0.01056 -3.13562 D104 -1.00539 -0.00002 -0.00348 -0.00623 -0.00971 -1.01509 D105 1.04093 -0.00009 -0.00332 -0.00689 -0.01022 1.03072 D106 -3.13995 0.00000 -0.00108 0.00184 0.00076 -3.13919 D107 -1.04928 0.00001 -0.00113 0.00177 0.00064 -1.04864 D108 1.05270 0.00000 -0.00123 0.00182 0.00060 1.05330 D109 1.04906 0.00001 -0.00018 0.00054 0.00036 1.04942 D110 3.13973 0.00002 -0.00023 0.00048 0.00024 3.13998 D111 -1.04148 0.00001 -0.00033 0.00053 0.00020 -1.04128 D112 -1.04774 -0.00002 -0.00123 0.00080 -0.00043 -1.04818 D113 1.04293 -0.00001 -0.00129 0.00073 -0.00056 1.04237 D114 -3.13828 -0.00002 -0.00138 0.00078 -0.00060 -3.13888 Item Value Threshold Converged? Maximum Force 0.002555 0.000450 NO RMS Force 0.000492 0.000300 NO Maximum Displacement 0.315842 0.001800 NO RMS Displacement 0.069344 0.001200 NO Predicted change in Energy=-1.011586D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.039666 -0.161583 0.033179 2 6 0 -0.004532 0.022462 1.860943 3 6 0 0.999419 -0.581772 2.629381 4 6 0 0.968769 -0.479597 4.014500 5 6 0 -0.054091 0.221040 4.648396 6 6 0 -1.051811 0.822265 3.890466 7 6 0 -1.028524 0.724524 2.501798 8 1 0 -1.811949 1.198713 1.924735 9 1 0 -1.850835 1.370262 4.375919 10 1 0 -0.072660 0.296928 5.729396 11 1 0 1.747606 -0.952683 4.601003 12 1 0 1.785084 -1.140002 2.135722 13 6 0 -1.471862 0.643568 -0.602702 14 6 0 -2.694845 -0.032288 -0.514765 15 6 0 -3.856936 0.554313 -0.999673 16 6 0 -3.813776 1.821749 -1.573952 17 6 0 -2.603476 2.499152 -1.661990 18 6 0 -1.436740 1.914607 -1.178210 19 1 0 -0.499242 2.448741 -1.260222 20 1 0 -2.562179 3.484267 -2.111160 21 1 0 -4.721027 2.277729 -1.952339 22 1 0 -4.797087 0.020599 -0.928076 23 1 0 -2.738581 -1.017082 -0.066393 24 6 0 1.465665 0.859147 -0.497784 25 6 0 2.087620 0.550137 -1.708288 26 6 0 3.144609 1.325488 -2.169623 27 6 0 3.588913 2.413867 -1.424884 28 6 0 2.977010 2.722886 -0.214196 29 6 0 1.920310 1.947255 0.250611 30 1 0 1.460447 2.185061 1.201732 31 1 0 3.326574 3.563214 0.373879 32 1 0 4.416747 3.014815 -1.782814 33 1 0 3.626959 1.074504 -3.106831 34 1 0 1.746641 -0.308874 -2.273386 35 6 0 0.038853 -1.749395 -0.601889 36 6 0 1.122542 -2.628254 -0.349591 37 8 0 0.963616 -3.850709 -0.952023 38 6 0 2.023238 -4.796999 -0.738596 39 6 0 1.662704 -6.064531 -1.486338 40 1 0 2.445794 -6.814129 -1.346913 41 1 0 0.721258 -6.479725 -1.120733 42 1 0 1.558975 -5.871526 -2.556171 43 1 0 2.964696 -4.372187 -1.094077 44 1 0 2.132167 -4.979787 0.333213 45 8 0 2.129384 -2.372962 0.314590 46 1 0 -0.807661 -2.061737 -1.192380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.837538 0.000000 3 C 2.799634 1.401254 0.000000 4 C 4.100645 2.416027 1.389221 0.000000 5 C 4.631999 2.794957 2.414707 1.392465 0.000000 6 C 4.127704 2.419802 2.787329 2.406860 1.389739 7 C 2.832012 1.397192 2.415624 2.779813 2.410581 8 H 2.976049 2.157404 3.401536 3.862155 3.385888 9 H 4.977945 3.398604 3.871018 3.391574 2.150173 10 H 5.715745 3.878776 3.395815 2.151380 1.083820 11 H 4.940437 3.395413 2.141181 1.083690 2.150810 12 H 2.902495 2.151639 1.082862 2.152281 3.398313 13 C 1.826835 2.934003 4.249123 5.341978 5.455514 14 C 2.791865 3.589536 4.882128 5.842636 5.804824 15 C 4.094239 4.827733 6.168055 7.035505 6.817138 16 C 4.622281 5.435648 6.827281 7.707122 7.444132 17 C 4.115739 5.029867 6.394436 7.338694 7.177056 18 C 2.820957 3.855889 5.163771 6.203461 6.223280 19 H 2.962616 3.984123 5.153543 6.209099 6.330291 20 H 4.965884 5.856898 7.189602 8.105771 7.913959 21 H 5.705850 6.470910 7.867173 8.693665 8.341461 22 H 4.934712 5.545018 6.827726 7.610806 7.323471 23 H 2.908686 3.502899 4.629183 5.539588 5.564950 24 C 1.832290 2.902605 3.474593 4.732848 5.403703 25 C 2.780894 4.170726 4.613109 5.921359 6.715852 26 C 4.087100 5.278297 5.591951 6.799705 7.611627 27 C 4.621260 5.424788 5.667133 6.695087 7.413818 28 C 4.124238 4.526376 4.787229 5.671930 6.252328 29 C 2.833954 3.162754 3.592014 4.578417 5.120410 30 H 2.981757 2.693985 3.147395 3.905613 4.246257 31 H 4.979353 5.083754 5.261545 5.929392 6.393006 32 H 5.704925 6.463655 6.639355 7.596599 8.315890 33 H 4.925063 6.242859 6.523139 7.758515 8.626823 34 H 2.873273 4.502118 4.966884 6.338118 7.171786 35 C 1.710105 3.034288 3.567511 4.877313 5.608631 36 C 2.720956 3.630847 3.616285 4.866792 5.872207 37 O 3.928608 4.883804 4.849091 6.002564 6.998539 38 C 5.100714 5.839235 5.491777 6.507211 7.649556 39 C 6.307771 7.143910 6.887650 7.869704 8.949343 40 H 7.207668 7.939359 7.532940 8.429273 9.575320 41 H 6.458715 7.189965 6.994753 7.901482 8.876050 42 H 6.451084 7.529578 7.428630 8.520267 9.572206 43 H 5.249352 6.071359 5.665130 6.725589 7.949013 44 H 5.261528 5.649951 5.089012 5.929341 7.102755 45 O 3.055538 3.561300 3.137425 4.315228 5.502570 46 H 2.414652 3.783078 4.479027 5.724550 6.316138 6 7 8 9 10 6 C 0.000000 7 C 1.392299 0.000000 8 H 2.140939 1.082410 0.000000 9 H 1.083700 2.146044 2.457488 0.000000 10 H 2.148577 3.393215 4.279462 2.479084 0.000000 11 H 3.389991 3.863494 4.945842 4.288999 2.479549 12 H 3.870090 3.395123 4.295667 4.953768 4.293073 13 C 4.516296 3.137040 2.609939 5.045629 6.494105 14 C 4.778690 3.528319 2.871589 5.157352 6.780397 15 C 5.643933 4.504351 3.626207 5.795446 7.724465 16 C 6.203811 5.057001 4.078761 6.281556 8.346252 17 C 6.004114 4.792380 3.896441 6.188474 8.117106 18 C 5.199313 3.889138 3.206486 5.596082 7.224446 19 H 5.429580 4.172033 3.664658 5.895423 7.325779 20 H 6.736986 5.589960 4.698409 6.859826 8.822197 21 H 7.051233 5.990522 4.965754 7.007735 9.194561 22 H 6.155332 5.144085 4.293895 6.215654 8.168141 23 H 4.678154 3.543034 3.119773 5.120707 6.513443 24 C 5.059228 3.903408 4.089824 5.917212 6.438968 25 C 6.424650 5.240762 5.368999 7.293944 7.749199 26 C 7.388359 6.292723 6.430187 8.234111 8.590882 27 C 7.233427 6.292332 6.470384 8.020555 8.310973 28 C 6.057393 5.235873 5.461891 6.797561 7.107183 29 C 4.831941 3.906218 4.158457 5.618953 6.059093 30 H 3.924022 3.165173 3.493450 4.658750 5.139573 31 H 6.248956 5.617213 5.865189 6.901517 7.134773 32 H 8.179150 7.297554 7.472670 8.939638 9.163786 33 H 8.421204 7.297446 7.410385 9.278214 9.610969 34 H 6.863227 5.618882 5.706190 7.744326 8.229300 35 C 5.290013 4.110041 4.301237 6.171042 6.654701 36 C 5.883194 4.898839 5.331930 6.867281 6.851225 37 O 7.024837 6.068793 6.440199 7.972869 7.932094 38 C 7.903182 7.092294 7.599379 8.899541 8.495635 39 C 9.149129 8.321009 8.744332 10.098869 9.774787 40 H 9.898378 9.149577 9.645605 10.871802 10.343302 41 H 9.031885 8.251404 8.640048 9.922254 9.668381 42 H 9.653091 8.705520 9.023853 10.588870 10.457661 43 H 8.243806 7.406253 7.935017 9.278250 8.808289 44 H 7.513693 6.872547 7.500858 8.516508 7.862810 45 O 5.754682 4.934641 5.557296 6.807956 6.426308 46 H 5.849136 4.632383 4.621205 6.623653 7.349457 11 12 13 14 15 11 H 0.000000 12 H 2.472672 0.000000 13 C 6.323886 4.613868 0.000000 14 C 6.837659 5.321830 1.400072 0.000000 15 C 8.065327 6.673364 2.419531 1.389133 0.000000 16 C 8.761079 7.340359 2.795710 2.410671 1.392139 17 C 8.370912 6.850220 2.417816 2.780766 2.406704 18 C 7.194492 5.540120 1.395702 2.411097 2.782018 19 H 7.139466 5.443313 2.153363 3.395863 3.864046 20 H 9.127645 7.636659 3.396146 3.864225 3.390639 21 H 9.758334 8.409674 3.879314 3.392375 2.150439 22 H 8.622703 7.352471 3.398688 2.143139 1.083449 23 H 6.474150 5.032690 2.156377 1.082945 2.142664 24 C 5.418474 3.321744 2.947295 4.254973 5.354895 25 C 6.494709 4.210049 3.728400 4.963436 5.986644 26 C 7.278946 5.144214 4.922607 6.219432 7.140387 27 C 7.143906 5.344315 5.424149 6.804235 7.686314 28 C 6.181212 4.675971 4.926150 6.312785 7.212662 29 C 5.231193 3.619818 3.732904 5.079768 6.072896 30 H 4.634970 3.468973 3.772350 5.012929 5.981646 31 H 6.383968 5.253620 5.701143 7.069287 7.908410 32 H 7.976119 6.288329 6.456872 7.840123 8.667249 33 H 8.188539 5.981714 5.696871 6.921633 7.792265 34 H 6.904471 4.486924 3.749279 4.784981 5.810982 35 C 5.533957 3.303815 2.829935 3.229420 4.543399 36 C 5.263708 2.971638 4.183278 4.619391 5.945296 37 O 6.312630 4.190096 5.123680 5.306211 6.530253 38 C 6.585292 4.657473 6.467918 6.709165 7.954945 39 C 7.949460 6.114350 7.456869 7.504675 8.632054 40 H 8.379840 6.690366 8.456898 8.550556 9.702521 41 H 8.021212 6.344199 7.471240 7.321639 8.393581 42 H 8.686526 6.667256 7.446372 7.507265 8.546706 43 H 6.753389 4.719121 6.714335 7.155469 8.415104 44 H 5.880433 4.255990 6.744411 6.963969 8.262700 45 O 4.531697 2.226039 4.786423 5.425843 6.792073 46 H 6.428272 4.318354 2.847377 2.852944 4.022304 16 17 18 19 20 16 C 0.000000 17 C 1.389766 0.000000 18 C 2.411542 1.391765 0.000000 19 H 3.387872 2.142839 1.082094 0.000000 20 H 2.149199 1.083472 2.144957 2.460106 0.000000 21 H 1.083605 2.148803 3.393770 4.281558 2.478222 22 H 2.151324 3.390248 3.865458 4.947491 4.288531 23 H 3.389356 3.863688 3.394956 4.295555 4.947154 24 C 5.473320 4.539042 3.162425 2.639882 5.071269 25 C 6.038337 5.080078 3.816265 3.239956 5.512899 26 C 7.001444 5.888604 4.724269 3.919994 6.101736 27 C 7.427828 6.197514 5.056412 4.091619 6.281136 28 C 6.983964 5.769574 4.589534 3.640557 5.904302 29 C 6.018681 4.942396 3.648613 2.896262 5.294627 30 H 5.971084 4.981469 3.759117 3.157709 5.370727 31 H 7.603377 6.359441 5.274092 4.306879 6.392110 32 H 8.319166 7.040173 5.986594 4.975991 7.002400 33 H 7.633650 6.552519 5.483283 4.724830 6.715932 34 H 5.995581 5.213668 4.034500 3.697963 5.742836 35 C 5.342351 5.114281 3.991795 4.283374 6.036099 36 C 6.757871 6.472704 5.279595 5.406969 7.351409 37 O 7.442247 7.317713 6.249139 6.474411 8.220505 38 C 8.864332 8.688669 7.563754 7.689977 9.565007 39 C 9.601713 9.569107 8.565520 8.786406 10.460381 40 H 10.668277 10.598660 9.554756 9.720160 11.476970 41 H 9.470290 9.589945 8.667472 9.012579 10.537696 42 H 9.434918 9.391156 8.455587 8.668482 10.232928 43 H 9.194715 8.862413 7.674861 7.651896 9.659435 44 H 9.233223 9.074232 7.909119 8.040297 9.982588 45 O 7.515540 7.074202 5.773122 5.713014 7.886835 46 H 4.925828 4.924144 4.025823 4.521519 5.889028 21 22 23 24 25 21 H 0.000000 22 H 2.479825 0.000000 23 H 4.282833 2.461042 0.000000 24 C 6.511779 6.333276 4.624070 0.000000 25 C 7.028643 6.948981 5.333312 1.395577 0.000000 26 C 7.926047 8.143385 6.672566 2.414823 1.389685 27 C 8.327776 8.734962 7.324896 2.790135 2.409914 28 C 7.904371 8.261269 6.832070 2.416217 2.782833 29 C 7.004967 7.086941 5.531099 1.396701 2.411890 30 H 6.940273 6.955409 5.430811 2.155558 3.396254 31 H 8.475120 8.957627 7.613085 3.396286 3.866402 32 H 9.169021 9.725772 8.390531 3.873898 3.391905 33 H 8.512900 8.764830 7.357927 3.394804 2.144865 34 H 6.973114 6.688706 5.048722 2.143824 1.083283 35 C 6.379491 5.160000 2.921845 2.975084 3.272524 36 C 7.796459 6.510997 4.193370 3.507372 3.588817 37 O 8.418643 6.940699 4.745529 4.758269 4.604646 38 C 9.849369 8.352365 6.116744 5.688662 5.434733 39 C 10.514869 8.892095 6.845750 6.996669 6.632017 40 H 11.592745 9.967360 7.881829 7.782085 7.381822 41 H 10.344227 8.528978 6.551533 7.402787 7.185481 42 H 10.305988 8.818580 6.945042 7.039007 6.498933 43 H 10.199428 8.920168 6.696285 5.474442 5.037439 44 H 10.240193 8.637667 6.291813 5.935313 5.894894 45 O 8.584639 7.432991 5.067608 3.398088 3.555037 46 H 5.892617 4.507938 2.467307 3.765904 3.933281 26 27 28 29 30 26 C 0.000000 27 C 1.391621 0.000000 28 C 2.409253 1.391289 0.000000 29 C 2.782630 2.410238 1.390778 0.000000 30 H 3.865398 3.388485 2.143378 1.082893 0.000000 31 H 3.392629 2.150667 1.083596 2.145717 2.463144 32 H 2.149833 1.083771 2.149099 3.392152 4.282022 33 H 1.083519 2.150415 3.392187 3.866103 4.948821 34 H 2.153189 3.395179 3.865959 3.389814 4.286965 35 C 4.643104 5.532902 5.365106 4.234602 4.555648 36 C 4.799307 5.715088 5.664987 4.683156 5.068411 37 O 5.747373 6.808869 6.914498 5.998164 6.427754 38 C 6.386718 7.410730 7.598246 6.817191 7.268479 39 C 7.568045 8.694670 8.975769 8.201954 8.678848 40 H 8.210881 9.298856 9.618726 8.921326 9.404889 41 H 8.239791 9.349435 9.518312 8.621618 9.001043 42 H 7.379747 8.605126 9.019954 8.315162 8.890452 43 H 5.801092 6.822727 7.149433 6.544789 7.108517 44 H 6.858988 7.738161 7.768178 6.930773 7.248489 45 O 4.569522 5.298087 5.192855 4.325746 4.691489 46 H 5.296106 6.278133 6.178445 5.059255 5.376930 31 32 33 34 35 31 H 0.000000 32 H 2.478011 0.000000 33 H 4.289435 2.478224 0.000000 34 H 4.949472 4.291508 2.478702 0.000000 35 C 6.323373 6.577099 5.208036 2.790258 0.000000 36 C 6.611766 6.689555 5.252132 3.077338 1.417897 37 O 7.893531 7.729796 5.999526 3.860534 2.322348 38 C 8.534018 8.236730 6.531080 4.751353 3.639281 39 C 9.945971 9.492480 7.579585 5.809826 4.694629 40 H 10.555859 10.034083 8.168415 6.607989 5.656851 41 H 10.482470 10.209862 8.333910 6.360772 4.807379 42 H 10.036131 9.366536 7.268227 5.572996 4.808529 43 H 8.078146 7.559802 5.844332 4.402833 3.960031 44 H 8.626189 8.579658 7.121990 5.362874 3.961290 45 O 6.055986 6.217658 5.082704 3.332353 2.366240 46 H 7.154379 7.308517 5.759078 3.281091 1.078342 36 37 38 39 40 36 C 0.000000 37 O 1.372070 0.000000 38 C 2.380343 1.436599 0.000000 39 C 3.659503 2.382273 1.515169 0.000000 40 H 4.501910 3.336862 2.148817 1.092963 0.000000 41 H 3.948356 2.645549 2.161654 1.091959 1.771160 42 H 3.946933 2.647913 2.161880 1.092041 1.771229 43 H 2.643689 2.072785 1.092326 2.170963 2.509237 44 H 2.648636 2.071753 1.092727 2.169753 2.507189 45 O 1.232899 2.268713 2.645076 4.133862 4.752334 46 H 2.181036 2.528955 3.962521 4.712905 5.761431 41 42 43 44 45 41 H 0.000000 42 H 1.769790 0.000000 43 H 3.078221 2.522258 0.000000 44 H 2.520801 3.077708 1.760522 0.000000 45 O 4.572579 4.561424 2.584374 2.606893 0.000000 46 H 4.675612 4.687791 4.424762 4.414186 3.315728 46 46 H 0.000000 Stoichiometry C22H21O2P Framework group C1[X(C22H21O2P)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.217789 0.000538 -0.207139 2 6 0 -0.620118 -1.537783 0.713865 3 6 0 0.309489 -2.042606 1.632831 4 6 0 0.037903 -3.219996 2.318344 5 6 0 -1.154525 -3.905162 2.100121 6 6 0 -2.079694 -3.408197 1.189922 7 6 0 -1.815183 -2.228912 0.498680 8 1 0 -2.545636 -1.853646 -0.206463 9 1 0 -3.010578 -3.934762 1.015023 10 1 0 -1.360486 -4.823398 2.637792 11 1 0 0.763946 -3.604748 3.024893 12 1 0 1.243371 -1.517274 1.789291 13 6 0 -1.591527 0.273354 -1.380061 14 6 0 -1.642239 -0.478577 -2.559989 15 6 0 -2.671180 -0.283270 -3.472583 16 6 0 -3.662442 0.660427 -3.217853 17 6 0 -3.619444 1.408341 -2.047286 18 6 0 -2.589777 1.216405 -1.130795 19 1 0 -2.562834 1.810914 -0.227047 20 1 0 -4.385648 2.147096 -1.844593 21 1 0 -4.464071 0.812073 -3.931012 22 1 0 -2.698552 -0.869574 -4.383275 23 1 0 -0.877445 -1.217421 -2.764850 24 6 0 -0.305277 1.327680 1.053148 25 6 0 0.420340 2.499315 0.833184 26 6 0 0.347721 3.548149 1.741973 27 6 0 -0.448728 3.433936 2.877417 28 6 0 -1.169300 2.265812 3.105337 29 6 0 -1.096719 1.213979 2.198341 30 1 0 -1.648037 0.302223 2.391755 31 1 0 -1.782532 2.168679 3.993420 32 1 0 -0.500628 4.250306 3.588338 33 1 0 0.919957 4.451578 1.567689 34 1 0 1.051071 2.573322 -0.044429 35 6 0 1.216000 0.012071 -1.139113 36 6 0 2.483439 -0.109349 -0.515186 37 8 0 3.521212 -0.059848 -1.411375 38 6 0 4.838857 -0.179231 -0.851576 39 6 0 5.831058 -0.092629 -1.993406 40 1 0 6.850015 -0.182042 -1.608311 41 1 0 5.665926 -0.894091 -2.716430 42 1 0 5.744133 0.862526 -2.515589 43 1 0 4.994542 0.616721 -0.119868 44 1 0 4.919436 -1.130735 -0.320352 45 8 0 2.692733 -0.231081 0.693706 46 1 0 1.127429 0.109074 -2.209425 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2095858 0.1567375 0.1546312 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 859 symmetry adapted cartesian basis functions of A symmetry. There are 809 symmetry adapted basis functions of A symmetry. 809 basis functions, 1232 primitive gaussians, 859 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2270.8424524673 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.09D-06 NBF= 809 NBsUse= 804 1.00D-06 EigRej= 8.79D-07 NBFU= 804 Initial guess from the checkpoint file: "/scratch/webmo-13362/124567/Gau-8359.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992096 0.123603 -0.003628 -0.021303 Ang= 14.42 deg. ExpMin= 3.48D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1343.09691102 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000095996 0.000099182 -0.000570947 2 6 -0.000049459 0.000021383 0.000163787 3 6 0.000138269 -0.000011897 0.000173112 4 6 -0.000180351 -0.000024566 0.000065961 5 6 0.000008781 0.000017544 0.000027040 6 6 0.000088820 -0.000019836 -0.000177208 7 6 0.000014532 0.000231514 0.000018196 8 1 0.000165250 -0.000073759 0.000070876 9 1 0.000032775 -0.000026579 -0.000013136 10 1 -0.000011617 0.000028176 -0.000044553 11 1 -0.000050782 0.000002662 -0.000037085 12 1 -0.000009181 -0.000035957 -0.000069536 13 6 -0.000078688 -0.000171845 -0.000083749 14 6 0.000224760 0.000082689 0.000082881 15 6 0.000101054 -0.000011967 0.000097182 16 6 0.000043363 -0.000018233 -0.000046852 17 6 -0.000183731 0.000024488 0.000029846 18 6 -0.000100926 -0.000094893 -0.000103303 19 1 -0.000006851 -0.000045524 0.000049176 20 1 -0.000000861 -0.000043122 0.000033971 21 1 0.000049283 -0.000014773 0.000008167 22 1 0.000035629 0.000016918 -0.000010364 23 1 0.000067390 0.000037305 -0.000043152 24 6 -0.000083604 0.000058412 -0.000135374 25 6 -0.000073991 -0.000039558 -0.000025847 26 6 -0.000153088 0.000026536 0.000076550 27 6 0.000035544 -0.000045889 -0.000014463 28 6 0.000009098 0.000024172 0.000050546 29 6 0.000024517 -0.000168595 0.000093923 30 1 -0.000033668 0.000004607 0.000009492 31 1 -0.000029697 -0.000035176 -0.000045677 32 1 -0.000051882 -0.000024277 0.000026299 33 1 -0.000002773 -0.000025137 0.000073646 34 1 0.000036914 0.000024884 -0.000014029 35 6 -0.000022118 -0.000226406 0.000739664 36 6 0.000124164 0.000636071 -0.000184896 37 8 -0.000081514 -0.000022355 -0.000016523 38 6 -0.000001688 -0.000061778 0.000326157 39 6 0.000032756 -0.000015561 -0.000117496 40 1 -0.000037813 0.000033991 -0.000020189 41 1 0.000019574 -0.000006337 -0.000028652 42 1 -0.000004318 -0.000007702 0.000067831 43 1 -0.000036101 -0.000027819 -0.000065427 44 1 0.000018142 -0.000009878 -0.000153508 45 8 -0.000113175 -0.000220443 -0.000048994 46 1 0.000223258 0.000159329 -0.000213343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000739664 RMS 0.000130871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000582483 RMS 0.000129862 Search for a local minimum. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 DE= -1.39D-04 DEPred=-1.01D-04 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 2.52D-01 DXNew= 2.1507D+00 7.5655D-01 Trust test= 1.37D+00 RLast= 2.52D-01 DXMaxT set to 1.28D+00 ITU= 1 0 1 1 1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00140 0.00322 0.00732 0.01212 0.01276 Eigenvalues --- 0.01541 0.01675 0.01942 0.02144 0.02172 Eigenvalues --- 0.02213 0.02525 0.02808 0.02818 0.02822 Eigenvalues --- 0.02828 0.02831 0.02834 0.02836 0.02838 Eigenvalues --- 0.02845 0.02846 0.02856 0.02857 0.02858 Eigenvalues --- 0.02859 0.02860 0.02860 0.02863 0.02864 Eigenvalues --- 0.02865 0.02868 0.02868 0.02872 0.02908 Eigenvalues --- 0.03030 0.05315 0.05503 0.05600 0.05623 Eigenvalues --- 0.06711 0.07089 0.07588 0.09344 0.11333 Eigenvalues --- 0.13662 0.15683 0.15862 0.15956 0.15992 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16009 0.16016 0.16023 0.16040 0.16045 Eigenvalues --- 0.16658 0.17905 0.21681 0.21975 0.21995 Eigenvalues --- 0.22002 0.22007 0.22031 0.22063 0.22408 Eigenvalues --- 0.23461 0.23568 0.23650 0.23993 0.24927 Eigenvalues --- 0.25378 0.25635 0.26103 0.26496 0.26802 Eigenvalues --- 0.27432 0.29116 0.29740 0.31767 0.31936 Eigenvalues --- 0.32123 0.32137 0.32368 0.33168 0.33210 Eigenvalues --- 0.33220 0.33234 0.33249 0.33257 0.33264 Eigenvalues --- 0.33273 0.33282 0.33307 0.33319 0.33325 Eigenvalues --- 0.33399 0.33448 0.33544 0.36108 0.40164 Eigenvalues --- 0.43681 0.49737 0.50395 0.50442 0.50512 Eigenvalues --- 0.50615 0.50722 0.51238 0.55449 0.56089 Eigenvalues --- 0.56131 0.56277 0.56500 0.56606 0.56667 Eigenvalues --- 0.56691 0.56787 0.56864 0.56936 0.57164 Eigenvalues --- 0.60173 0.95954 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.22784071D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.22222 0.23348 -0.63451 0.33366 -0.15486 Iteration 1 RMS(Cart)= 0.05922867 RMS(Int)= 0.00117456 Iteration 2 RMS(Cart)= 0.00198746 RMS(Int)= 0.00001624 Iteration 3 RMS(Cart)= 0.00000228 RMS(Int)= 0.00001619 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.47244 0.00018 -0.00095 0.00186 0.00091 3.47335 R2 3.45222 -0.00023 0.00066 -0.00140 -0.00074 3.45148 R3 3.46253 -0.00039 0.00078 -0.00154 -0.00076 3.46177 R4 3.23163 -0.00032 -0.00115 0.00003 -0.00113 3.23050 R5 2.64799 0.00010 0.00005 -0.00002 0.00003 2.64802 R6 2.64031 -0.00013 -0.00037 0.00015 -0.00022 2.64009 R7 2.62525 0.00004 -0.00017 -0.00009 -0.00026 2.62498 R8 2.04631 0.00004 0.00137 -0.00031 0.00106 2.04738 R9 2.63138 -0.00007 0.00074 -0.00050 0.00024 2.63162 R10 2.04788 -0.00006 0.00029 -0.00016 0.00012 2.04800 R11 2.62623 -0.00011 -0.00008 -0.00032 -0.00040 2.62582 R12 2.04812 -0.00004 0.00026 -0.00005 0.00021 2.04833 R13 2.63106 -0.00022 0.00064 -0.00016 0.00048 2.63154 R14 2.04790 -0.00004 0.00025 -0.00011 0.00014 2.04804 R15 2.04546 -0.00019 0.00047 -0.00074 -0.00027 2.04519 R16 2.64575 -0.00038 0.00040 -0.00053 -0.00013 2.64562 R17 2.63749 -0.00010 -0.00017 -0.00045 -0.00062 2.63687 R18 2.62508 -0.00015 -0.00019 -0.00023 -0.00043 2.62465 R19 2.04647 -0.00006 0.00043 -0.00011 0.00032 2.04679 R20 2.63076 -0.00005 0.00028 -0.00010 0.00018 2.63094 R21 2.04742 -0.00004 0.00025 -0.00011 0.00014 2.04756 R22 2.62628 -0.00012 0.00007 -0.00031 -0.00024 2.62604 R23 2.04772 -0.00005 0.00028 -0.00014 0.00014 2.04786 R24 2.63005 0.00005 0.00036 -0.00001 0.00035 2.63041 R25 2.04747 -0.00005 0.00028 -0.00013 0.00016 2.04762 R26 2.04486 -0.00003 0.00013 0.00010 0.00024 2.04510 R27 2.63726 -0.00015 0.00063 -0.00033 0.00029 2.63755 R28 2.63938 -0.00011 0.00024 -0.00095 -0.00071 2.63868 R29 2.62612 -0.00016 0.00008 -0.00016 -0.00008 2.62604 R30 2.04711 -0.00002 0.00035 -0.00015 0.00020 2.04731 R31 2.62978 -0.00002 0.00014 -0.00021 -0.00008 2.62971 R32 2.04755 -0.00006 0.00026 -0.00014 0.00012 2.04768 R33 2.62915 -0.00004 0.00013 -0.00007 0.00006 2.62922 R34 2.04803 -0.00006 0.00027 -0.00015 0.00012 2.04815 R35 2.62819 -0.00009 -0.00004 -0.00027 -0.00031 2.62788 R36 2.04770 -0.00006 0.00026 -0.00014 0.00011 2.04781 R37 2.04637 0.00002 0.00028 0.00005 0.00033 2.04671 R38 2.67944 -0.00030 0.00114 0.00089 0.00203 2.68147 R39 2.03777 -0.00010 0.00061 -0.00049 0.00012 2.03789 R40 2.59284 0.00012 0.00142 0.00081 0.00223 2.59507 R41 2.32984 -0.00017 -0.00098 -0.00157 -0.00255 2.32729 R42 2.71478 0.00005 -0.00015 0.00044 0.00029 2.71507 R43 2.86326 0.00005 -0.00010 0.00000 -0.00009 2.86316 R44 2.06420 -0.00002 0.00021 -0.00001 0.00020 2.06440 R45 2.06495 -0.00015 0.00065 -0.00028 0.00037 2.06532 R46 2.06540 -0.00005 0.00025 -0.00009 0.00015 2.06555 R47 2.06350 -0.00002 0.00025 -0.00008 0.00018 2.06368 R48 2.06366 -0.00007 0.00029 -0.00017 0.00012 2.06378 A1 1.85686 -0.00006 -0.00198 0.00148 -0.00050 1.85636 A2 1.82468 -0.00023 0.00063 -0.00321 -0.00257 1.82211 A3 2.05146 0.00029 0.00122 0.00127 0.00249 2.05396 A4 1.87292 0.00033 0.00348 -0.00040 0.00308 1.87599 A5 1.85413 -0.00031 -0.00030 -0.00118 -0.00150 1.85263 A6 1.99325 -0.00001 -0.00273 0.00200 -0.00073 1.99252 A7 2.07722 0.00031 -0.00227 -0.00146 -0.00376 2.07346 A8 2.12256 -0.00029 0.00114 0.00245 0.00357 2.12613 A9 2.08315 -0.00002 0.00121 -0.00085 0.00035 2.08351 A10 2.09353 -0.00010 -0.00068 0.00059 -0.00009 2.09344 A11 2.08532 -0.00001 -0.00063 -0.00036 -0.00100 2.08432 A12 2.10419 0.00011 0.00139 -0.00021 0.00116 2.10535 A13 2.10262 0.00004 -0.00019 0.00005 -0.00013 2.10248 A14 2.08478 -0.00003 0.00033 0.00028 0.00061 2.08539 A15 2.09579 -0.00001 -0.00014 -0.00033 -0.00047 2.09532 A16 2.09066 -0.00003 0.00062 -0.00039 0.00023 2.09089 A17 2.09655 0.00004 -0.00052 0.00037 -0.00015 2.09639 A18 2.09597 -0.00001 -0.00010 0.00003 -0.00007 2.09590 A19 2.09622 0.00005 -0.00045 0.00041 -0.00003 2.09618 A20 2.09877 -0.00003 0.00013 -0.00044 -0.00030 2.09847 A21 2.08820 -0.00002 0.00031 0.00002 0.00034 2.08853 A22 2.10019 0.00006 -0.00051 0.00019 -0.00032 2.09987 A23 2.10140 -0.00006 -0.00046 0.00020 -0.00027 2.10113 A24 2.08160 0.00001 0.00098 -0.00039 0.00059 2.08219 A25 2.08074 -0.00057 -0.00231 -0.00164 -0.00396 2.07678 A26 2.12243 0.00052 0.00176 0.00132 0.00307 2.12550 A27 2.08001 0.00005 0.00056 0.00031 0.00087 2.08088 A28 2.10015 0.00005 0.00002 -0.00031 -0.00029 2.09986 A29 2.09470 -0.00009 0.00021 0.00002 0.00023 2.09492 A30 2.08834 0.00004 -0.00023 0.00029 0.00006 2.08840 A31 2.09730 0.00000 -0.00043 0.00025 -0.00018 2.09712 A32 2.08844 0.00000 0.00042 -0.00014 0.00028 2.08872 A33 2.09745 -0.00001 0.00001 -0.00011 -0.00011 2.09734 A34 2.09081 -0.00003 0.00032 -0.00011 0.00021 2.09102 A35 2.09578 0.00003 -0.00011 0.00019 0.00008 2.09586 A36 2.09660 0.00000 -0.00021 -0.00008 -0.00029 2.09631 A37 2.09823 -0.00004 0.00019 -0.00011 0.00008 2.09831 A38 2.09743 0.00002 -0.00015 -0.00004 -0.00018 2.09725 A39 2.08751 0.00001 -0.00004 0.00015 0.00011 2.08762 A40 2.09986 -0.00004 -0.00066 -0.00002 -0.00069 2.09917 A41 2.09737 -0.00003 -0.00013 -0.00013 -0.00026 2.09711 A42 2.08591 0.00008 0.00080 0.00017 0.00097 2.08687 A43 2.06558 0.00010 -0.00084 0.00048 -0.00036 2.06522 A44 2.13182 -0.00027 0.00113 -0.00153 -0.00041 2.13142 A45 2.08541 0.00017 -0.00022 0.00109 0.00086 2.08628 A46 2.09830 -0.00014 0.00019 -0.00077 -0.00057 2.09773 A47 2.08034 0.00011 -0.00013 0.00056 0.00043 2.08077 A48 2.10442 0.00003 -0.00007 0.00019 0.00012 2.10455 A49 2.09617 0.00006 -0.00014 0.00003 -0.00011 2.09606 A50 2.09036 -0.00004 0.00009 -0.00011 -0.00002 2.09034 A51 2.09662 -0.00002 0.00006 0.00007 0.00013 2.09675 A52 2.09322 0.00002 -0.00003 0.00023 0.00020 2.09342 A53 2.09532 0.00000 -0.00001 0.00003 0.00002 2.09534 A54 2.09460 -0.00002 0.00003 -0.00026 -0.00023 2.09437 A55 2.09569 -0.00007 0.00027 -0.00015 0.00011 2.09580 A56 2.09743 0.00003 0.00010 -0.00009 0.00001 2.09743 A57 2.09004 0.00004 -0.00037 0.00024 -0.00012 2.08992 A58 2.09754 -0.00004 -0.00008 -0.00043 -0.00051 2.09703 A59 2.09842 0.00001 0.00032 -0.00072 -0.00041 2.09801 A60 2.08716 0.00004 -0.00025 0.00115 0.00089 2.08805 A61 2.10489 0.00058 0.00501 0.00346 0.00834 2.11324 A62 2.06311 -0.00031 -0.00300 -0.00100 -0.00413 2.05898 A63 2.11517 -0.00027 -0.00170 -0.00240 -0.00422 2.11095 A64 1.96664 -0.00049 -0.00232 -0.00094 -0.00326 1.96338 A65 2.20392 0.00045 0.00126 0.00275 0.00401 2.20794 A66 2.11252 0.00005 0.00097 -0.00171 -0.00073 2.11178 A67 2.02218 0.00039 0.00024 -0.00058 -0.00034 2.02184 A68 1.87781 -0.00010 -0.00028 0.00038 0.00010 1.87791 A69 1.90837 0.00003 0.00035 -0.00034 0.00001 1.90838 A70 1.90650 0.00009 0.00000 0.00003 0.00003 1.90653 A71 1.94962 -0.00008 0.00005 -0.00050 -0.00045 1.94917 A72 1.94748 0.00005 0.00018 0.00008 0.00026 1.94774 A73 1.87375 0.00002 -0.00029 0.00034 0.00005 1.87381 A74 1.91804 0.00001 -0.00004 0.00037 0.00033 1.91837 A75 1.93693 0.00004 0.00026 0.00009 0.00035 1.93728 A76 1.93715 -0.00002 -0.00030 -0.00007 -0.00037 1.93678 A77 1.89045 -0.00001 0.00012 -0.00012 0.00000 1.89045 A78 1.89045 0.00000 -0.00008 -0.00009 -0.00017 1.89028 A79 1.88948 -0.00002 0.00004 -0.00019 -0.00015 1.88932 D1 3.07114 -0.00033 -0.05116 -0.02810 -0.07926 2.99188 D2 -0.04623 -0.00036 -0.05462 -0.03446 -0.08907 -0.13530 D3 -1.23329 -0.00008 -0.04780 -0.02934 -0.07713 -1.31042 D4 1.93253 -0.00010 -0.05126 -0.03569 -0.08694 1.84559 D5 0.99738 -0.00007 -0.04999 -0.02849 -0.07850 0.91888 D6 -2.11999 -0.00009 -0.05345 -0.03484 -0.08831 -2.20830 D7 -1.36283 -0.00007 0.03046 0.00766 0.03812 -1.32471 D8 1.78247 -0.00009 0.03482 0.00782 0.04265 1.82511 D9 2.97497 0.00007 0.02910 0.01082 0.03992 3.01489 D10 -0.16292 0.00005 0.03347 0.01098 0.04445 -0.11847 D11 0.83607 0.00007 0.03061 0.00934 0.03994 0.87602 D12 -2.30181 0.00005 0.03498 0.00950 0.04446 -2.25735 D13 2.71753 0.00010 0.00829 0.00417 0.01247 2.73000 D14 -0.45326 0.00016 0.01102 0.00551 0.01654 -0.43672 D15 -1.59832 0.00006 0.00778 0.00423 0.01202 -1.58631 D16 1.51408 0.00012 0.01051 0.00558 0.01609 1.53016 D17 0.45176 -0.00010 0.00813 0.00366 0.01178 0.46354 D18 -2.71903 -0.00004 0.01086 0.00500 0.01586 -2.70317 D19 -1.12088 -0.00012 -0.01402 -0.00519 -0.01922 -1.14010 D20 2.01567 0.00012 -0.01740 0.00884 -0.00853 2.00714 D21 3.08709 0.00001 -0.01197 -0.00699 -0.01898 3.06811 D22 -0.05954 0.00025 -0.01535 0.00704 -0.00829 -0.06783 D23 1.02626 -0.00020 -0.01451 -0.00684 -0.02137 1.00489 D24 -2.12037 0.00005 -0.01789 0.00719 -0.01068 -2.13106 D25 -3.11718 0.00004 -0.00528 -0.00287 -0.00811 -3.12529 D26 0.00637 -0.00003 -0.00120 -0.00166 -0.00284 0.00354 D27 0.00074 0.00006 -0.00188 0.00338 0.00150 0.00225 D28 3.12430 -0.00001 0.00220 0.00459 0.00678 3.13107 D29 3.11663 0.00002 0.00452 0.00385 0.00841 3.12503 D30 -0.02549 0.00000 0.00591 0.00450 0.01044 -0.01505 D31 -0.00066 -0.00001 0.00111 -0.00251 -0.00141 -0.00207 D32 3.14041 -0.00003 0.00251 -0.00186 0.00063 3.14104 D33 -0.00056 -0.00007 0.00134 -0.00224 -0.00090 -0.00146 D34 3.13825 -0.00005 0.00108 -0.00092 0.00016 3.13840 D35 -3.12392 0.00000 -0.00276 -0.00346 -0.00621 -3.13013 D36 0.01489 0.00002 -0.00302 -0.00214 -0.00516 0.00973 D37 0.00028 0.00003 -0.00001 0.00019 0.00018 0.00046 D38 3.14125 0.00003 -0.00063 0.00122 0.00058 -3.14135 D39 -3.13851 0.00001 0.00025 -0.00114 -0.00088 -3.13939 D40 0.00246 0.00001 -0.00037 -0.00011 -0.00048 0.00198 D41 -0.00020 0.00002 -0.00076 0.00069 -0.00007 -0.00027 D42 -3.14046 0.00000 -0.00127 0.00009 -0.00117 3.14156 D43 -3.14116 0.00002 -0.00014 -0.00034 -0.00048 3.14154 D44 0.00176 0.00000 -0.00065 -0.00093 -0.00157 0.00018 D45 0.00039 -0.00003 0.00020 0.00048 0.00070 0.00108 D46 -3.14069 -0.00001 -0.00117 -0.00016 -0.00132 3.14118 D47 3.14066 -0.00001 0.00071 0.00108 0.00178 -3.14074 D48 -0.00041 0.00001 -0.00067 0.00043 -0.00023 -0.00064 D49 -3.13354 -0.00002 0.00463 -0.00070 0.00392 -3.12962 D50 0.00884 -0.00003 0.00445 -0.00050 0.00395 0.01279 D51 0.00444 0.00000 0.00037 -0.00085 -0.00048 0.00396 D52 -3.13637 -0.00001 0.00019 -0.00065 -0.00045 -3.13682 D53 3.13423 0.00003 -0.00466 0.00131 -0.00337 3.13086 D54 0.00326 0.00000 -0.00520 -0.00018 -0.00539 -0.00213 D55 -0.00366 0.00001 -0.00030 0.00148 0.00118 -0.00249 D56 -3.13463 -0.00002 -0.00084 -0.00002 -0.00085 -3.13548 D57 -0.00307 0.00000 -0.00015 0.00011 -0.00005 -0.00312 D58 3.13916 -0.00001 0.00040 -0.00032 0.00008 3.13925 D59 3.13774 0.00001 0.00002 -0.00009 -0.00007 3.13766 D60 -0.00321 0.00000 0.00058 -0.00052 0.00005 -0.00316 D61 0.00088 -0.00002 -0.00013 0.00002 -0.00011 0.00076 D62 3.14090 0.00000 0.00026 0.00013 0.00039 3.14128 D63 -3.14136 0.00000 -0.00069 0.00045 -0.00024 3.14159 D64 -0.00134 0.00001 -0.00030 0.00056 0.00026 -0.00108 D65 -0.00010 0.00003 0.00020 0.00060 0.00081 0.00071 D66 3.13754 0.00002 0.00055 0.00039 0.00094 3.13848 D67 -3.14012 0.00001 -0.00019 0.00050 0.00031 -3.13981 D68 -0.00248 0.00001 0.00016 0.00029 0.00044 -0.00204 D69 0.00152 -0.00003 0.00002 -0.00136 -0.00135 0.00017 D70 3.13256 0.00001 0.00054 0.00012 0.00066 3.13322 D71 -3.13614 -0.00002 -0.00033 -0.00115 -0.00148 -3.13762 D72 -0.00510 0.00002 0.00020 0.00033 0.00053 -0.00457 D73 3.10492 0.00005 0.00100 0.00159 0.00259 3.10751 D74 -0.05364 0.00003 0.00067 0.00079 0.00146 -0.05219 D75 -0.00827 0.00000 -0.00168 0.00033 -0.00135 -0.00963 D76 3.11635 -0.00002 -0.00202 -0.00047 -0.00249 3.11386 D77 -3.10213 -0.00005 -0.00123 -0.00147 -0.00271 -3.10484 D78 0.05243 -0.00005 -0.00007 -0.00107 -0.00115 0.05128 D79 0.00995 0.00001 0.00151 -0.00012 0.00139 0.01133 D80 -3.11868 0.00000 0.00267 0.00028 0.00295 -3.11573 D81 0.00121 0.00000 0.00061 -0.00032 0.00029 0.00150 D82 3.13364 -0.00003 0.00099 -0.00131 -0.00032 3.13332 D83 -3.12317 0.00002 0.00095 0.00049 0.00143 -3.12173 D84 0.00926 -0.00001 0.00133 -0.00050 0.00083 0.01009 D85 0.00423 -0.00001 0.00065 0.00009 0.00074 0.00498 D86 3.13587 0.00000 -0.00016 0.00044 0.00029 3.13615 D87 -3.12816 0.00002 0.00027 0.00109 0.00135 -3.12681 D88 0.00347 0.00003 -0.00054 0.00144 0.00090 0.00437 D89 -0.00255 0.00001 -0.00083 0.00012 -0.00071 -0.00326 D90 3.13040 0.00001 -0.00133 0.00018 -0.00116 3.12924 D91 -3.13419 0.00001 -0.00002 -0.00024 -0.00025 -3.13445 D92 -0.00124 0.00001 -0.00053 -0.00018 -0.00070 -0.00194 D93 -0.00457 -0.00001 -0.00026 -0.00010 -0.00036 -0.00493 D94 3.12415 -0.00001 -0.00141 -0.00051 -0.00192 3.12222 D95 -3.13756 -0.00001 0.00024 -0.00015 0.00009 -3.13747 D96 -0.00885 -0.00001 -0.00091 -0.00057 -0.00147 -0.01032 D97 -3.12509 0.00014 0.01620 0.00000 0.01617 -3.10892 D98 0.00115 0.00018 0.01068 0.00720 0.01785 0.01900 D99 0.02170 -0.00011 0.01959 -0.01446 0.00516 0.02686 D100 -3.13525 -0.00007 0.01406 -0.00726 0.00683 -3.12841 D101 -3.13963 -0.00001 0.00893 0.00458 0.01350 -3.12613 D102 0.01641 -0.00005 0.01410 -0.00224 0.01188 0.02829 D103 -3.13562 0.00011 0.00183 -0.00258 -0.00075 -3.13637 D104 -1.01509 -0.00003 0.00193 -0.00316 -0.00123 -1.01632 D105 1.03072 0.00006 0.00178 -0.00292 -0.00114 1.02958 D106 -3.13919 -0.00006 -0.00070 -0.00079 -0.00149 -3.14068 D107 -1.04864 -0.00005 -0.00041 -0.00064 -0.00105 -1.04969 D108 1.05330 -0.00005 -0.00039 -0.00087 -0.00126 1.05204 D109 1.04942 0.00002 -0.00099 -0.00032 -0.00130 1.04812 D110 3.13998 0.00004 -0.00069 -0.00017 -0.00086 3.13911 D111 -1.04128 0.00003 -0.00067 -0.00040 -0.00107 -1.04235 D112 -1.04818 0.00001 -0.00077 -0.00047 -0.00124 -1.04942 D113 1.04237 0.00002 -0.00048 -0.00032 -0.00080 1.04157 D114 -3.13888 0.00002 -0.00046 -0.00055 -0.00101 -3.13989 Item Value Threshold Converged? Maximum Force 0.000582 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.317800 0.001800 NO RMS Displacement 0.059369 0.001200 NO Predicted change in Energy=-6.075529D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.037499 -0.162833 0.044293 2 6 0 -0.012455 0.030985 1.871382 3 6 0 0.938152 -0.644670 2.648165 4 6 0 0.910326 -0.530597 4.032276 5 6 0 -0.056368 0.253504 4.656781 6 6 0 -1.000355 0.926323 3.890631 7 6 0 -0.979636 0.817147 2.502519 8 1 0 -1.721274 1.346454 1.918474 9 1 0 -1.755843 1.538434 4.369306 10 1 0 -0.072708 0.338704 5.737234 11 1 0 1.647293 -1.058772 4.625938 12 1 0 1.682480 -1.262384 2.160093 13 6 0 -1.476324 0.631218 -0.598913 14 6 0 -2.700673 -0.034613 -0.466088 15 6 0 -3.866760 0.537497 -0.958017 16 6 0 -3.825930 1.780387 -1.584015 17 6 0 -2.614170 2.447610 -1.716486 18 6 0 -1.442894 1.877060 -1.226470 19 1 0 -0.503863 2.402420 -1.342295 20 1 0 -2.575278 3.413884 -2.205253 21 1 0 -4.736429 2.225554 -1.967662 22 1 0 -4.808377 0.012101 -0.851547 23 1 0 -2.742329 -1.000240 0.022751 24 6 0 1.462498 0.860196 -0.483535 25 6 0 2.081549 0.557620 -1.697328 26 6 0 3.139842 1.333532 -2.154580 27 6 0 3.588066 2.415150 -1.402454 28 6 0 2.979505 2.716417 -0.188095 29 6 0 1.921606 1.940403 0.272840 30 1 0 1.464924 2.170343 1.227622 31 1 0 3.332994 3.550867 0.406086 32 1 0 4.416799 3.016812 -1.757273 33 1 0 3.620453 1.087823 -3.094151 34 1 0 1.738149 -0.297191 -2.267511 35 6 0 0.045350 -1.751935 -0.585877 36 6 0 1.138208 -2.626676 -0.353566 37 8 0 0.979321 -3.841942 -0.973005 38 6 0 2.037413 -4.792166 -0.768620 39 6 0 1.677483 -6.049905 -1.532905 40 1 0 2.460005 -6.801780 -1.402178 41 1 0 0.735127 -6.469466 -1.174422 42 1 0 1.575589 -5.842898 -2.600358 43 1 0 2.980289 -4.364241 -1.116862 44 1 0 2.143681 -4.988141 0.301324 45 8 0 2.148300 -2.378101 0.305703 46 1 0 -0.803783 -2.068421 -1.170489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.838019 0.000000 3 C 2.797051 1.401270 0.000000 4 C 4.098913 2.415857 1.389082 0.000000 5 C 4.632191 2.794619 2.414606 1.392595 0.000000 6 C 4.130099 2.419699 2.787392 2.406945 1.389526 7 C 2.835101 1.397077 2.415789 2.780024 2.410594 8 H 2.980567 2.157020 3.401407 3.862227 3.385968 9 H 4.981578 3.398739 3.871160 3.391598 2.149861 10 H 5.716053 3.878548 3.395764 2.151494 1.083930 11 H 4.938179 3.395573 2.141482 1.083754 2.150693 12 H 2.896823 2.151502 1.083424 2.153323 3.399259 13 C 1.826443 2.933522 4.242771 5.337961 5.457222 14 C 2.788282 3.562946 4.828229 5.789698 5.772274 15 C 4.091250 4.808089 6.122847 6.990308 6.791590 16 C 4.620994 5.435326 6.818265 7.701656 7.449061 17 C 4.116565 5.047949 6.421165 7.371571 7.209368 18 C 2.822688 3.879540 5.200125 6.244107 6.258676 19 H 2.965843 4.024040 5.223786 6.283990 6.388036 20 H 4.967894 5.884812 7.236831 8.161810 7.963694 21 H 5.704625 6.470728 7.857794 8.688008 8.347167 22 H 4.931090 5.515031 6.760320 7.539882 7.278842 23 H 2.903301 3.454428 4.534883 5.444148 5.500954 24 C 1.831887 2.899777 3.513845 4.757284 5.394245 25 C 2.780367 4.171078 4.651470 5.948474 6.711027 26 C 4.086402 5.276549 5.641550 6.835416 7.601109 27 C 4.620129 5.419040 5.726435 6.736765 7.393845 28 C 4.123043 4.517168 4.848546 5.712804 6.225374 29 C 2.832966 3.153063 3.645814 4.611062 5.096759 30 H 2.980188 2.678419 3.196832 3.933032 4.212806 31 H 4.978227 5.072345 5.325854 5.973016 6.358363 32 H 5.703863 6.457599 6.701890 7.641881 8.293683 33 H 4.924585 6.242712 6.570425 7.794232 8.619284 34 H 2.873100 4.505857 4.992455 6.358230 7.174216 35 C 1.709509 3.036490 3.533010 4.854605 5.614054 36 C 2.727704 3.652065 3.602605 4.866321 5.901358 37 O 3.931636 4.906498 4.830850 6.001883 7.038453 38 C 5.107955 5.868080 5.484936 6.517660 7.699200 39 C 6.311475 7.170933 6.873465 7.875438 9.002856 40 H 7.213628 7.969688 7.525378 8.441714 9.634322 41 H 6.461081 7.217456 6.970053 7.900035 8.934636 42 H 6.451592 7.551215 7.414506 8.523787 9.617457 43 H 5.259289 6.099520 5.672827 6.745013 7.992485 44 H 5.271211 5.683804 5.081998 5.942294 7.161359 45 O 3.071030 3.594984 3.155372 4.339723 5.542363 46 H 2.411373 3.779773 4.432102 5.689626 6.317202 6 7 8 9 10 6 C 0.000000 7 C 1.392553 0.000000 8 H 2.141410 1.082266 0.000000 9 H 1.083776 2.146543 2.458583 0.000000 10 H 2.148434 3.393348 4.279750 2.478613 0.000000 11 H 3.389885 3.863773 4.945980 4.288668 2.479178 12 H 3.870763 3.395374 4.295341 4.954520 4.294195 13 C 4.524339 3.146451 2.628459 5.058100 6.496343 14 C 4.774462 3.535547 2.924501 5.171868 6.747353 15 C 5.645959 4.515418 3.678549 5.817063 7.698100 16 C 6.219731 5.072374 4.109173 6.307601 8.352593 17 C 6.029799 4.809377 3.901633 6.212905 8.152573 18 C 5.223453 3.904277 3.201517 5.614741 7.262033 19 H 5.459751 4.185934 3.637275 5.910695 7.386782 20 H 6.769649 5.608229 4.691344 6.885754 8.877088 21 H 7.068653 6.006631 4.996602 7.036561 9.201952 22 H 6.150210 5.153359 4.357031 6.237384 8.120669 23 H 4.659036 3.543900 3.184853 5.129382 6.447865 24 C 5.020294 3.857770 4.017772 5.862405 6.428591 25 C 6.392133 5.203550 5.306387 7.245111 7.743479 26 C 7.338367 6.239017 6.341954 8.159093 8.578514 27 C 7.161492 6.218226 6.352933 7.914493 8.287825 28 C 5.973251 5.149896 5.330268 6.676906 7.076655 29 C 4.759688 3.827582 4.041220 5.519624 6.033435 30 H 3.836249 3.071218 3.362726 4.543438 5.104490 31 H 6.148837 5.519695 5.717725 6.756720 7.094924 32 H 8.100279 7.218439 7.346914 8.821682 9.137592 33 H 8.376464 7.249608 7.329894 9.209279 9.601771 34 H 6.849753 5.601901 5.673768 7.721712 8.231617 35 C 5.320310 4.145959 4.358067 6.214875 6.660815 36 C 5.933840 4.949990 5.396717 6.930309 6.881689 37 O 7.092984 6.133832 6.524822 8.060388 7.975705 38 C 7.977329 7.160121 7.683154 8.992418 8.550122 39 C 9.233272 8.396507 8.841362 10.208169 9.835264 40 H 9.985565 9.226367 9.741844 10.983741 10.410205 41 H 9.130408 8.339966 8.757197 10.053075 9.735233 42 H 9.725779 8.770674 9.109112 10.684508 10.509259 43 H 8.301241 7.458399 7.995624 9.347222 8.855345 44 H 7.599275 6.949945 7.594744 8.622699 7.926965 45 O 5.803874 4.981927 5.607757 6.862539 6.466486 46 H 5.884052 4.674229 4.695194 6.678709 7.351555 11 12 13 14 15 11 H 0.000000 12 H 2.474487 0.000000 13 C 6.317604 4.601727 0.000000 14 C 6.773658 5.255119 1.400002 0.000000 15 C 8.008334 6.614851 2.419075 1.388907 0.000000 16 C 8.751029 7.322526 2.794935 2.410434 1.392234 17 C 8.407207 6.874090 2.417217 2.780721 2.406821 18 C 7.240100 5.576099 1.395373 2.411366 2.782377 19 H 7.226834 5.520652 2.153010 3.396005 3.864542 20 H 9.192384 7.684544 3.395770 3.864266 3.390741 21 H 9.747527 8.390856 3.878616 3.392253 2.150638 22 H 8.533773 7.268116 3.398486 2.143170 1.083522 23 H 6.360938 4.920963 2.156592 1.083113 2.142636 24 C 5.461072 3.397427 2.949986 4.258284 5.360061 25 C 6.541025 4.283850 3.724298 4.973565 5.994111 26 C 7.343449 5.242050 4.921619 6.231729 7.152476 27 C 7.223313 5.463264 5.429193 6.813689 7.700489 28 C 6.261130 4.798658 4.936724 6.317426 7.225774 29 C 5.293370 3.725151 3.744309 5.080568 6.081803 30 H 4.691375 3.563769 3.788942 5.008262 5.989162 31 H 6.472829 5.382204 5.715235 7.072588 7.923234 32 H 8.063866 6.413562 6.462333 7.850909 8.683499 33 H 8.252334 6.073409 5.693140 6.937091 7.805402 34 H 6.935986 4.531928 3.738850 4.797626 5.816054 35 C 5.496337 3.234224 2.827558 3.241017 4.548032 36 C 5.245279 2.911358 4.184477 4.633407 5.952063 37 O 6.288114 4.118841 5.116571 5.319311 6.531785 38 C 6.572038 4.600294 6.464383 6.721257 7.956158 39 C 7.927400 6.046372 7.446895 7.515988 8.629194 40 H 8.365454 6.631684 8.449224 8.561741 9.700011 41 H 7.984474 6.255411 7.459319 7.328969 8.385805 42 H 8.666738 6.607150 7.431967 7.521815 8.545519 43 H 6.758902 4.695132 6.714484 7.172344 8.422254 44 H 5.864181 4.189152 6.744780 6.970949 8.260994 45 O 4.544894 2.213724 4.797107 5.440601 6.802842 46 H 6.373832 4.233672 2.840258 2.868928 4.027131 16 17 18 19 20 16 C 0.000000 17 C 1.389640 0.000000 18 C 2.411648 1.391952 0.000000 19 H 3.388434 2.143702 1.082219 0.000000 20 H 2.149042 1.083555 2.145259 2.461405 0.000000 21 H 1.083682 2.148577 3.393846 4.282170 2.477731 22 H 2.151406 3.390335 3.865892 4.948060 4.288517 23 H 3.389362 3.863811 3.395282 4.295599 4.947362 24 C 5.479533 4.545247 3.166585 2.642441 5.078313 25 C 6.033764 5.061838 3.792667 3.195886 5.486553 26 C 7.003371 5.877223 4.707258 3.883157 6.082189 27 C 7.443334 6.210265 5.062713 4.092390 6.295137 28 C 7.009900 5.804949 4.619562 3.683018 5.950714 29 C 6.042159 4.978748 3.683992 2.950426 5.341727 30 H 6.004207 5.038219 3.816279 3.245682 5.445572 31 H 7.638409 6.410245 5.317515 4.370038 6.461078 32 H 8.336747 7.054089 5.993061 4.976203 7.017655 33 H 7.629469 6.528209 5.454229 4.669812 6.677408 34 H 5.978502 5.174963 3.991262 3.629124 5.690484 35 C 5.334828 5.097794 3.974271 4.258223 6.014628 36 C 6.751213 6.456490 5.263809 5.381987 7.328511 37 O 7.421210 7.281786 6.215975 6.428706 8.173164 38 C 8.845458 8.657369 7.536627 7.651748 9.522609 39 C 9.570979 9.521541 8.524519 8.731345 10.397178 40 H 10.639532 10.554489 9.517655 9.669818 11.417477 41 H 9.435628 9.540747 8.626180 8.959555 10.473872 42 H 9.398076 9.331014 8.402176 8.596052 10.152527 43 H 9.181466 8.835091 7.650517 7.614318 9.620195 44 H 9.219747 9.055335 7.894850 8.020683 9.957184 45 O 7.520339 7.075158 5.775000 5.709925 7.884426 46 H 4.910978 4.895932 3.997302 4.484182 5.853597 21 22 23 24 25 21 H 0.000000 22 H 2.479973 0.000000 23 H 4.282981 2.461257 0.000000 24 C 6.518706 6.338656 4.625809 0.000000 25 C 7.024237 6.963047 5.353073 1.395733 0.000000 26 C 7.928826 8.162001 6.692323 2.414523 1.389641 27 C 8.345814 8.750908 7.332802 2.789325 2.409764 28 C 7.933690 8.270707 6.826227 2.415400 2.782897 29 C 7.030689 7.090505 5.519258 1.396328 2.412309 30 H 6.976365 6.952356 5.404191 2.155122 3.396533 31 H 8.515088 8.965848 7.600596 3.395570 3.866522 32 H 9.189773 9.744357 8.399898 3.873151 3.391845 33 H 8.508871 8.788153 7.386480 3.394688 2.144868 34 H 6.955164 6.705045 5.080773 2.144317 1.083390 35 C 6.371433 5.171177 2.950699 2.973551 3.273450 36 C 7.788504 6.524799 4.224390 3.504330 3.582643 37 O 8.394858 6.954556 4.787220 4.752172 4.593005 38 C 9.827056 8.363773 6.152309 5.688672 5.429978 39 C 10.479050 8.903850 6.888680 6.992630 6.621909 40 H 11.558598 9.978053 7.921652 7.781053 7.375033 41 H 10.303908 8.534951 6.590778 7.397995 7.173996 42 H 10.263615 8.837102 6.998318 7.030305 6.483678 43 H 10.183172 8.937902 6.735249 5.477183 5.036804 44 H 10.223581 8.640755 6.313006 5.939954 5.895247 45 O 8.588441 7.446318 5.088891 3.402909 3.554582 46 H 5.877024 4.524055 2.514516 3.766262 3.936851 26 27 28 29 30 26 C 0.000000 27 C 1.391580 0.000000 28 C 2.409386 1.391322 0.000000 29 C 2.782940 2.410203 1.390614 0.000000 30 H 3.865862 3.388947 2.143923 1.083070 0.000000 31 H 3.392770 2.150751 1.083657 2.145545 2.463829 32 H 2.149861 1.083832 2.149040 3.392050 4.282484 33 H 1.083584 2.150508 3.392388 3.866472 4.949331 34 H 2.153313 3.395189 3.866105 3.390261 4.287112 35 C 4.642932 5.530120 5.360379 4.229786 4.548432 36 C 4.788887 5.702804 5.653883 4.675928 5.061451 37 O 5.731448 6.792729 6.901368 5.989619 6.420758 38 C 6.376552 7.399438 7.589688 6.813629 7.265622 39 C 7.552490 8.678968 8.963937 8.195446 8.673993 40 H 8.198267 9.285705 9.609368 8.917473 9.402395 41 H 8.223755 9.334220 9.507393 8.615579 8.997151 42 H 7.358447 8.583728 9.002881 8.303901 8.881312 43 H 5.793698 6.812569 7.141311 6.542218 7.105894 44 H 6.854732 7.732905 7.765201 6.932161 7.250009 45 O 4.562058 5.288287 5.185446 4.324575 4.690979 46 H 5.300368 6.280490 6.178434 5.057827 5.372624 31 32 33 34 35 31 H 0.000000 32 H 2.477896 0.000000 33 H 4.289624 2.478388 0.000000 34 H 4.949667 4.291634 2.478844 0.000000 35 C 6.317618 6.574396 5.209322 2.794591 0.000000 36 C 6.599711 6.675965 5.241170 3.074022 1.418971 37 O 7.880056 7.711928 5.981424 3.849263 2.321701 38 C 8.524357 8.223081 6.518312 4.747740 3.639329 39 C 9.933540 9.474151 7.560409 5.799744 4.693960 40 H 10.545578 10.017978 8.152009 6.601481 5.656663 41 H 10.471580 10.192345 8.314030 6.348060 4.803881 42 H 10.018482 9.342255 7.242941 5.558064 4.809962 43 H 8.068005 7.546763 5.834766 4.405428 3.964840 44 H 8.622070 8.572290 7.115297 5.363616 3.957670 45 O 6.047002 6.205405 5.073350 3.334643 2.368417 46 H 7.153664 7.311525 5.765087 3.286660 1.078407 36 37 38 39 40 36 C 0.000000 37 O 1.373252 0.000000 38 C 2.381216 1.436753 0.000000 39 C 3.660622 2.382440 1.515120 0.000000 40 H 4.503135 3.337253 2.149076 1.093044 0.000000 41 H 3.950103 2.646523 2.161934 1.092052 1.771302 42 H 3.947589 2.647195 2.161616 1.092103 1.771237 43 H 2.644810 2.073009 1.092432 2.170681 2.508724 44 H 2.648844 2.072057 1.092923 2.170042 2.508240 45 O 1.231549 2.268135 2.644651 4.133315 4.752152 46 H 2.179528 2.522664 3.956347 4.705341 5.754187 41 42 43 44 45 41 H 0.000000 42 H 1.769819 0.000000 43 H 3.078318 2.521977 0.000000 44 H 2.521146 3.077840 1.760800 0.000000 45 O 4.574614 4.558290 2.580824 2.610048 0.000000 46 H 4.662344 4.685361 4.426383 4.402107 3.315093 46 46 H 0.000000 Stoichiometry C22H21O2P Framework group C1[X(C22H21O2P)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.218229 0.043944 -0.201424 2 6 0 -0.660548 -1.660095 0.326704 3 6 0 0.288604 -2.418099 1.025343 4 6 0 -0.013518 -3.715578 1.418815 5 6 0 -1.256431 -4.270976 1.125525 6 6 0 -2.201285 -3.522771 0.433988 7 6 0 -1.906377 -2.221389 0.035697 8 1 0 -2.651766 -1.650456 -0.502570 9 1 0 -3.170771 -3.948032 0.201993 10 1 0 -1.486273 -5.283901 1.435460 11 1 0 0.727218 -4.296159 1.956178 12 1 0 1.258509 -1.987059 1.242823 13 6 0 -1.571614 0.613568 -1.287597 14 6 0 -1.642593 0.123558 -2.597122 15 6 0 -2.651916 0.549076 -3.451092 16 6 0 -3.603123 1.464229 -3.008356 17 6 0 -3.539748 1.952227 -1.708763 18 6 0 -2.528864 1.529760 -0.850180 19 1 0 -2.485010 1.922576 0.157277 20 1 0 -4.275350 2.666849 -1.359054 21 1 0 -4.389965 1.795656 -3.675740 22 1 0 -2.695757 0.164766 -4.463220 23 1 0 -0.908951 -0.591414 -2.948856 24 6 0 -0.295354 1.032676 1.338794 25 6 0 0.442946 2.215340 1.404293 26 6 0 0.380921 3.015976 2.538416 27 6 0 -0.416916 2.640392 3.614933 28 6 0 -1.148872 1.458545 3.557870 29 6 0 -1.087069 0.654430 2.425003 30 1 0 -1.645636 -0.273022 2.395413 31 1 0 -1.762418 1.156725 4.398570 32 1 0 -0.460875 3.262771 4.501163 33 1 0 0.962925 3.928804 2.585021 34 1 0 1.075624 2.490774 0.569075 35 6 0 1.225653 0.249393 -1.093286 36 6 0 2.491394 -0.015703 -0.509249 37 8 0 3.531132 0.246231 -1.367244 38 6 0 4.847401 -0.016666 -0.854820 39 6 0 5.841546 0.340655 -1.940907 40 1 0 6.859651 0.153442 -1.589966 41 1 0 5.672460 -0.257921 -2.838512 42 1 0 5.760976 1.395270 -2.212907 43 1 0 5.008217 0.574308 0.049778 44 1 0 4.920448 -1.070198 -0.573371 45 8 0 2.699953 -0.420765 0.634928 46 1 0 1.146067 0.592037 -2.112709 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2093661 0.1565216 0.1546470 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 859 symmetry adapted cartesian basis functions of A symmetry. There are 809 symmetry adapted basis functions of A symmetry. 809 basis functions, 1232 primitive gaussians, 859 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2270.2331237219 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.05D-06 NBF= 809 NBsUse= 804 1.00D-06 EigRej= 8.82D-07 NBFU= 804 Initial guess from the checkpoint file: "/scratch/webmo-13362/124567/Gau-8359.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992787 -0.119609 0.002561 0.007875 Ang= -13.77 deg. ExpMin= 3.48D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1343.09693957 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000137947 0.000439879 -0.000195119 2 6 0.000149097 -0.000298847 -0.000217896 3 6 -0.000021049 -0.000380558 -0.000087882 4 6 -0.000198566 0.000098209 0.000144926 5 6 0.000118442 -0.000028877 0.000179654 6 6 -0.000073841 0.000108380 -0.000207452 7 6 0.000175739 0.000039305 0.000076829 8 1 -0.000205200 0.000049156 0.000100790 9 1 0.000039102 -0.000050003 -0.000085050 10 1 -0.000043450 -0.000020352 -0.000122480 11 1 -0.000050354 0.000026789 -0.000097988 12 1 0.000071713 0.000097399 0.000096896 13 6 0.000074933 -0.000401633 0.000063009 14 6 0.000042991 0.000049934 0.000194351 15 6 -0.000103000 0.000096176 -0.000048452 16 6 -0.000007374 0.000040196 -0.000024763 17 6 0.000003578 0.000109780 -0.000120675 18 6 0.000055230 -0.000092616 0.000161557 19 1 -0.000049147 -0.000037313 0.000010114 20 1 0.000007187 -0.000099270 0.000035904 21 1 0.000074153 -0.000056694 0.000057047 22 1 0.000084989 0.000030580 -0.000024793 23 1 0.000076846 0.000118013 -0.000066695 24 6 -0.000160210 -0.000107897 -0.000298891 25 6 -0.000108926 0.000025638 0.000143586 26 6 -0.000056708 -0.000041673 -0.000064545 27 6 0.000055520 0.000057542 0.000060024 28 6 0.000170935 0.000164651 -0.000040073 29 6 -0.000134797 -0.000126451 0.000198082 30 1 0.000080248 0.000087482 -0.000232466 31 1 -0.000015800 -0.000056986 -0.000078353 32 1 -0.000065868 -0.000056949 0.000041485 33 1 -0.000017496 0.000001209 0.000102028 34 1 0.000068848 0.000138541 -0.000012308 35 6 0.000329020 -0.000724763 0.000659343 36 6 -0.001357110 0.000158745 -0.000943281 37 8 -0.000028118 0.000088940 0.000224847 38 6 0.000112418 0.000167799 0.000182380 39 6 -0.000057876 -0.000111071 -0.000119591 40 1 -0.000068042 0.000079784 0.000001893 41 1 0.000082198 0.000049585 -0.000025647 42 1 0.000002932 -0.000034904 0.000087481 43 1 -0.000119566 -0.000074371 0.000008133 44 1 0.000017459 0.000017561 -0.000229683 45 8 0.000767345 0.000258426 0.000728687 46 1 0.000143627 0.000201527 -0.000214961 ------------------------------------------------------------------- Cartesian Forces: Max 0.001357110 RMS 0.000226472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001072628 RMS 0.000136633 Search for a local minimum. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 DE= -2.85D-05 DEPred=-6.08D-05 R= 4.70D-01 Trust test= 4.70D-01 RLast= 2.38D-01 DXMaxT set to 1.28D+00 ITU= 0 1 0 1 1 1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00122 0.00322 0.00585 0.01232 0.01278 Eigenvalues --- 0.01539 0.01680 0.01957 0.02145 0.02200 Eigenvalues --- 0.02213 0.02588 0.02812 0.02818 0.02822 Eigenvalues --- 0.02828 0.02831 0.02833 0.02837 0.02843 Eigenvalues --- 0.02846 0.02855 0.02856 0.02857 0.02859 Eigenvalues --- 0.02859 0.02860 0.02861 0.02864 0.02865 Eigenvalues --- 0.02867 0.02868 0.02872 0.02890 0.02908 Eigenvalues --- 0.03018 0.05309 0.05504 0.05600 0.05622 Eigenvalues --- 0.06914 0.07070 0.07605 0.09239 0.11334 Eigenvalues --- 0.13663 0.15785 0.15898 0.15965 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16008 Eigenvalues --- 0.16013 0.16018 0.16034 0.16039 0.16177 Eigenvalues --- 0.16637 0.18170 0.21931 0.21980 0.22002 Eigenvalues --- 0.22006 0.22029 0.22037 0.22106 0.22605 Eigenvalues --- 0.23564 0.23577 0.23709 0.24038 0.25056 Eigenvalues --- 0.25618 0.25899 0.26097 0.26477 0.27121 Eigenvalues --- 0.27541 0.29119 0.29686 0.31761 0.31932 Eigenvalues --- 0.32122 0.32137 0.32368 0.33173 0.33210 Eigenvalues --- 0.33220 0.33234 0.33249 0.33257 0.33265 Eigenvalues --- 0.33274 0.33282 0.33309 0.33324 0.33382 Eigenvalues --- 0.33420 0.33484 0.33584 0.36253 0.40307 Eigenvalues --- 0.43625 0.50324 0.50424 0.50436 0.50537 Eigenvalues --- 0.50629 0.50871 0.51426 0.55799 0.56086 Eigenvalues --- 0.56193 0.56401 0.56531 0.56654 0.56667 Eigenvalues --- 0.56712 0.56850 0.56913 0.56953 0.57502 Eigenvalues --- 0.59945 1.02609 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-8.36907383D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.94319 0.12781 0.06714 -0.41404 0.27590 Iteration 1 RMS(Cart)= 0.00812886 RMS(Int)= 0.00002470 Iteration 2 RMS(Cart)= 0.00006209 RMS(Int)= 0.00000976 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000976 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.47335 -0.00025 -0.00063 -0.00005 -0.00068 3.47267 R2 3.45148 -0.00041 0.00053 -0.00158 -0.00105 3.45042 R3 3.46177 -0.00005 0.00046 -0.00008 0.00038 3.46215 R4 3.23050 -0.00021 -0.00090 0.00017 -0.00073 3.22977 R5 2.64802 0.00010 -0.00024 0.00010 -0.00014 2.64788 R6 2.64009 0.00009 -0.00012 0.00040 0.00028 2.64037 R7 2.62498 0.00010 0.00006 0.00006 0.00012 2.62511 R8 2.04738 -0.00005 0.00015 -0.00020 -0.00005 2.04733 R9 2.63162 -0.00008 -0.00001 -0.00022 -0.00023 2.63139 R10 2.04800 -0.00010 0.00004 -0.00015 -0.00011 2.04789 R11 2.62582 -0.00001 0.00006 -0.00013 -0.00006 2.62576 R12 2.04833 -0.00012 0.00003 -0.00017 -0.00014 2.04819 R13 2.63154 -0.00027 -0.00016 -0.00021 -0.00037 2.63118 R14 2.04804 -0.00009 0.00004 -0.00012 -0.00009 2.04795 R15 2.04519 0.00011 0.00005 0.00030 0.00035 2.04553 R16 2.64562 -0.00019 -0.00017 -0.00010 -0.00028 2.64534 R17 2.63687 -0.00014 0.00004 -0.00033 -0.00030 2.63657 R18 2.62465 0.00006 0.00005 0.00011 0.00015 2.62481 R19 2.04679 -0.00013 -0.00005 -0.00018 -0.00023 2.04656 R20 2.63094 -0.00005 -0.00010 -0.00004 -0.00014 2.63080 R21 2.04756 -0.00009 0.00006 -0.00012 -0.00006 2.04750 R22 2.62604 -0.00006 0.00003 -0.00010 -0.00007 2.62597 R23 2.04786 -0.00011 0.00005 -0.00017 -0.00012 2.04775 R24 2.63041 -0.00002 -0.00006 -0.00005 -0.00011 2.63030 R25 2.04762 -0.00011 0.00005 -0.00017 -0.00012 2.04751 R26 2.04510 -0.00007 -0.00005 0.00004 -0.00001 2.04509 R27 2.63755 -0.00017 -0.00006 -0.00014 -0.00020 2.63735 R28 2.63868 0.00008 0.00003 -0.00012 -0.00009 2.63859 R29 2.62604 -0.00006 -0.00002 0.00001 -0.00001 2.62603 R30 2.04731 -0.00012 0.00015 -0.00024 -0.00009 2.04722 R31 2.62971 -0.00003 -0.00006 -0.00012 -0.00018 2.62953 R32 2.04768 -0.00010 0.00005 -0.00012 -0.00007 2.04760 R33 2.62922 -0.00015 0.00006 -0.00020 -0.00015 2.62907 R34 2.04815 -0.00010 0.00004 -0.00013 -0.00010 2.04805 R35 2.62788 0.00015 -0.00005 0.00020 0.00015 2.62803 R36 2.04781 -0.00009 0.00004 -0.00012 -0.00008 2.04774 R37 2.04671 -0.00022 0.00010 -0.00049 -0.00039 2.04631 R38 2.68147 -0.00087 0.00040 -0.00076 -0.00035 2.68111 R39 2.03789 -0.00006 0.00001 -0.00006 -0.00005 2.03784 R40 2.59507 -0.00022 0.00042 0.00008 0.00050 2.59557 R41 2.32729 0.00107 -0.00054 0.00023 -0.00030 2.32698 R42 2.71507 -0.00009 0.00003 -0.00011 -0.00008 2.71499 R43 2.86316 0.00005 0.00004 0.00005 0.00009 2.86326 R44 2.06440 -0.00013 0.00008 -0.00019 -0.00012 2.06428 R45 2.06532 -0.00023 0.00000 -0.00033 -0.00032 2.06500 R46 2.06555 -0.00010 0.00003 -0.00014 -0.00011 2.06544 R47 2.06368 -0.00010 0.00005 -0.00017 -0.00012 2.06356 R48 2.06378 -0.00009 0.00004 -0.00012 -0.00008 2.06370 A1 1.85636 -0.00011 0.00003 -0.00014 -0.00012 1.85624 A2 1.82211 0.00037 0.00057 0.00126 0.00183 1.82394 A3 2.05396 -0.00031 -0.00221 -0.00066 -0.00287 2.05109 A4 1.87599 -0.00021 0.00072 -0.00238 -0.00165 1.87434 A5 1.85263 0.00019 0.00096 0.00000 0.00095 1.85358 A6 1.99252 0.00003 0.00014 0.00156 0.00170 1.99422 A7 2.07346 0.00040 0.00059 0.00023 0.00083 2.07429 A8 2.12613 -0.00037 -0.00094 0.00033 -0.00061 2.12552 A9 2.08351 -0.00003 0.00032 -0.00055 -0.00023 2.08328 A10 2.09344 -0.00016 -0.00012 -0.00007 -0.00020 2.09324 A11 2.08432 0.00017 0.00037 0.00054 0.00091 2.08523 A12 2.10535 -0.00001 -0.00025 -0.00043 -0.00068 2.10467 A13 2.10248 0.00013 -0.00017 0.00056 0.00039 2.10287 A14 2.08539 -0.00012 0.00015 -0.00045 -0.00030 2.08509 A15 2.09532 -0.00001 0.00002 -0.00011 -0.00009 2.09522 A16 2.09089 -0.00005 0.00021 -0.00044 -0.00023 2.09065 A17 2.09639 0.00005 -0.00017 0.00041 0.00023 2.09663 A18 2.09590 0.00000 -0.00003 0.00003 0.00000 2.09591 A19 2.09618 0.00003 -0.00011 0.00010 -0.00001 2.09617 A20 2.09847 0.00003 -0.00002 0.00013 0.00012 2.09858 A21 2.08853 -0.00006 0.00013 -0.00024 -0.00011 2.08843 A22 2.09987 0.00009 -0.00012 0.00041 0.00028 2.10015 A23 2.10113 0.00015 -0.00013 0.00107 0.00094 2.10207 A24 2.08219 -0.00023 0.00026 -0.00148 -0.00122 2.08096 A25 2.07678 0.00025 -0.00027 0.00098 0.00072 2.07750 A26 2.12550 -0.00027 0.00036 -0.00114 -0.00078 2.12472 A27 2.08088 0.00002 -0.00010 0.00017 0.00007 2.08095 A28 2.09986 -0.00004 0.00011 -0.00034 -0.00023 2.09963 A29 2.09492 -0.00005 -0.00023 -0.00008 -0.00031 2.09462 A30 2.08840 0.00009 0.00012 0.00042 0.00054 2.08894 A31 2.09712 0.00002 -0.00003 0.00017 0.00014 2.09727 A32 2.08872 -0.00002 0.00002 -0.00012 -0.00010 2.08862 A33 2.09734 0.00000 0.00001 -0.00005 -0.00004 2.09730 A34 2.09102 -0.00001 -0.00003 0.00003 0.00000 2.09102 A35 2.09586 -0.00003 0.00006 -0.00020 -0.00013 2.09572 A36 2.09631 0.00004 -0.00003 0.00016 0.00013 2.09644 A37 2.09831 -0.00006 0.00001 -0.00024 -0.00023 2.09808 A38 2.09725 0.00004 -0.00005 0.00010 0.00005 2.09730 A39 2.08762 0.00003 0.00004 0.00014 0.00018 2.08779 A40 2.09917 0.00007 0.00005 0.00020 0.00025 2.09942 A41 2.09711 -0.00004 0.00004 -0.00011 -0.00007 2.09704 A42 2.08687 -0.00003 -0.00009 -0.00009 -0.00018 2.08669 A43 2.06522 0.00000 -0.00082 0.00018 -0.00064 2.06458 A44 2.13142 0.00010 0.00082 0.00006 0.00087 2.13229 A45 2.08628 -0.00010 0.00003 -0.00027 -0.00024 2.08603 A46 2.09773 0.00007 0.00004 0.00021 0.00025 2.09798 A47 2.08077 0.00005 0.00002 0.00036 0.00037 2.08114 A48 2.10455 -0.00012 -0.00006 -0.00057 -0.00063 2.10392 A49 2.09606 0.00006 -0.00004 0.00001 -0.00003 2.09603 A50 2.09034 -0.00003 0.00001 0.00003 0.00003 2.09037 A51 2.09675 -0.00003 0.00003 -0.00004 -0.00001 2.09674 A52 2.09342 -0.00003 -0.00001 -0.00008 -0.00009 2.09333 A53 2.09534 0.00002 0.00003 0.00008 0.00010 2.09545 A54 2.09437 0.00001 -0.00002 0.00001 -0.00001 2.09436 A55 2.09580 -0.00003 0.00006 -0.00001 0.00005 2.09585 A56 2.09743 -0.00002 0.00001 -0.00024 -0.00023 2.09720 A57 2.08992 0.00005 -0.00007 0.00025 0.00018 2.09010 A58 2.09703 0.00004 -0.00009 0.00015 0.00007 2.09710 A59 2.09801 0.00008 0.00018 0.00002 0.00019 2.09820 A60 2.08805 -0.00011 -0.00009 -0.00015 -0.00025 2.08780 A61 2.11324 -0.00014 -0.00095 0.00166 0.00063 2.11386 A62 2.05898 -0.00002 0.00116 -0.00120 -0.00013 2.05885 A63 2.11095 0.00016 -0.00009 -0.00051 -0.00069 2.11027 A64 1.96338 -0.00007 -0.00038 -0.00005 -0.00042 1.96297 A65 2.20794 -0.00009 -0.00058 0.00084 0.00027 2.20820 A66 2.11178 0.00016 0.00094 -0.00078 0.00016 2.11195 A67 2.02184 0.00012 0.00018 -0.00056 -0.00038 2.02146 A68 1.87791 -0.00007 -0.00014 0.00014 0.00000 1.87791 A69 1.90838 0.00003 -0.00010 0.00012 0.00002 1.90840 A70 1.90653 0.00006 0.00008 0.00005 0.00013 1.90666 A71 1.94917 -0.00002 -0.00014 -0.00005 -0.00018 1.94899 A72 1.94774 0.00000 0.00024 -0.00028 -0.00005 1.94769 A73 1.87381 0.00000 0.00006 0.00002 0.00008 1.87389 A74 1.91837 -0.00003 0.00003 -0.00009 -0.00007 1.91830 A75 1.93728 -0.00002 0.00008 -0.00018 -0.00010 1.93718 A76 1.93678 0.00003 -0.00007 0.00023 0.00015 1.93693 A77 1.89045 0.00002 0.00002 -0.00001 0.00000 1.89045 A78 1.89028 0.00000 -0.00005 0.00004 -0.00001 1.89027 A79 1.88932 0.00000 0.00000 0.00002 0.00002 1.88935 D1 2.99188 -0.00006 0.00626 -0.01682 -0.01056 2.98132 D2 -0.13530 0.00000 0.00747 -0.01740 -0.00993 -0.14522 D3 -1.31042 -0.00018 0.00733 -0.01899 -0.01167 -1.32209 D4 1.84559 -0.00012 0.00854 -0.01958 -0.01103 1.83455 D5 0.91888 -0.00003 0.00640 -0.01630 -0.00991 0.90897 D6 -2.20830 0.00003 0.00761 -0.01688 -0.00928 -2.21757 D7 -1.32471 0.00027 -0.00469 0.01087 0.00619 -1.31852 D8 1.82511 0.00022 -0.00566 0.00992 0.00426 1.82938 D9 3.01489 -0.00001 -0.00566 0.01055 0.00489 3.01978 D10 -0.11847 -0.00006 -0.00664 0.00960 0.00296 -0.11551 D11 0.87602 -0.00004 -0.00674 0.01000 0.00325 0.87927 D12 -2.25735 -0.00009 -0.00771 0.00905 0.00133 -2.25602 D13 2.73000 -0.00002 -0.00341 0.00015 -0.00325 2.72675 D14 -0.43672 -0.00005 -0.00247 -0.00123 -0.00370 -0.44041 D15 -1.58631 -0.00006 -0.00283 -0.00042 -0.00325 -1.58955 D16 1.53016 -0.00009 -0.00189 -0.00180 -0.00369 1.52647 D17 0.46354 0.00005 -0.00108 -0.00109 -0.00217 0.46137 D18 -2.70317 0.00002 -0.00014 -0.00247 -0.00262 -2.70579 D19 -1.14010 -0.00016 0.00597 -0.00552 0.00044 -1.13966 D20 2.00714 0.00000 0.01115 0.00509 0.01625 2.02339 D21 3.06811 0.00002 0.00659 -0.00492 0.00165 3.06976 D22 -0.06783 0.00018 0.01177 0.00568 0.01746 -0.05037 D23 1.00489 0.00014 0.00498 -0.00288 0.00210 1.00698 D24 -2.13106 0.00030 0.01017 0.00773 0.01791 -2.11315 D25 -3.12529 0.00005 0.00097 -0.00088 0.00007 -3.12522 D26 0.00354 0.00009 0.00130 0.00177 0.00307 0.00660 D27 0.00225 -0.00001 -0.00024 -0.00031 -0.00055 0.00170 D28 3.13107 0.00003 0.00010 0.00234 0.00245 3.13352 D29 3.12503 -0.00004 -0.00107 0.00103 -0.00005 3.12498 D30 -0.01505 0.00001 -0.00076 0.00265 0.00189 -0.01316 D31 -0.00207 0.00002 0.00014 0.00044 0.00058 -0.00149 D32 3.14104 0.00006 0.00045 0.00206 0.00252 -3.13963 D33 -0.00146 0.00000 0.00013 0.00011 0.00024 -0.00122 D34 3.13840 0.00001 -0.00001 0.00045 0.00044 3.13884 D35 -3.13013 -0.00005 -0.00022 -0.00258 -0.00280 -3.13293 D36 0.00973 -0.00004 -0.00037 -0.00224 -0.00260 0.00713 D37 0.00046 0.00001 0.00008 -0.00003 0.00005 0.00051 D38 -3.14135 -0.00002 -0.00001 -0.00050 -0.00050 3.14133 D39 -3.13939 0.00000 0.00022 -0.00038 -0.00016 -3.13955 D40 0.00198 -0.00003 0.00014 -0.00084 -0.00070 0.00128 D41 -0.00027 0.00000 -0.00018 0.00016 -0.00002 -0.00029 D42 3.14156 -0.00003 -0.00041 -0.00089 -0.00130 3.14026 D43 3.14154 0.00003 -0.00010 0.00063 0.00053 -3.14111 D44 0.00018 -0.00001 -0.00032 -0.00043 -0.00075 -0.00056 D45 0.00108 -0.00002 0.00007 -0.00037 -0.00030 0.00079 D46 3.14118 -0.00006 -0.00024 -0.00197 -0.00221 3.13897 D47 -3.14074 0.00002 0.00029 0.00068 0.00097 -3.13977 D48 -0.00064 -0.00003 -0.00001 -0.00093 -0.00094 -0.00158 D49 -3.12962 -0.00002 -0.00084 -0.00018 -0.00101 -3.13064 D50 0.01279 -0.00003 -0.00031 -0.00074 -0.00104 0.01174 D51 0.00396 0.00003 0.00011 0.00075 0.00086 0.00482 D52 -3.13682 0.00002 0.00065 0.00018 0.00083 -3.13599 D53 3.13086 0.00001 0.00110 -0.00017 0.00093 3.13179 D54 -0.00213 0.00003 0.00114 0.00041 0.00154 -0.00059 D55 -0.00249 -0.00005 0.00013 -0.00113 -0.00100 -0.00349 D56 -3.13548 -0.00002 0.00017 -0.00055 -0.00039 -3.13587 D57 -0.00312 -0.00001 -0.00023 -0.00014 -0.00037 -0.00349 D58 3.13925 -0.00002 0.00006 -0.00060 -0.00053 3.13871 D59 3.13766 0.00001 -0.00077 0.00042 -0.00034 3.13732 D60 -0.00316 0.00000 -0.00047 -0.00004 -0.00051 -0.00367 D61 0.00076 -0.00001 0.00011 -0.00009 0.00002 0.00079 D62 3.14128 0.00000 0.00026 -0.00005 0.00021 3.14149 D63 3.14159 0.00001 -0.00019 0.00037 0.00018 -3.14142 D64 -0.00108 0.00001 -0.00004 0.00041 0.00037 -0.00071 D65 0.00071 -0.00001 0.00013 -0.00029 -0.00016 0.00054 D66 3.13848 0.00000 0.00016 0.00002 0.00019 3.13866 D67 -3.13981 -0.00001 -0.00002 -0.00033 -0.00035 -3.14016 D68 -0.00204 0.00000 0.00001 -0.00002 0.00000 -0.00204 D69 0.00017 0.00004 -0.00026 0.00091 0.00066 0.00083 D70 3.13322 0.00001 -0.00029 0.00034 0.00005 3.13327 D71 -3.13762 0.00002 -0.00029 0.00060 0.00031 -3.13730 D72 -0.00457 0.00000 -0.00032 0.00002 -0.00030 -0.00487 D73 3.10751 0.00001 0.00037 0.00004 0.00040 3.10791 D74 -0.05219 0.00001 0.00031 -0.00013 0.00018 -0.05201 D75 -0.00963 0.00003 -0.00057 0.00138 0.00082 -0.00881 D76 3.11386 0.00003 -0.00062 0.00122 0.00060 3.11446 D77 -3.10484 0.00001 -0.00035 0.00037 0.00001 -3.10483 D78 0.05128 -0.00004 0.00011 -0.00109 -0.00099 0.05028 D79 0.01133 -0.00002 0.00058 -0.00102 -0.00044 0.01089 D80 -3.11573 -0.00007 0.00104 -0.00249 -0.00145 -3.11718 D81 0.00150 -0.00002 0.00019 -0.00068 -0.00049 0.00102 D82 3.13332 -0.00002 0.00007 -0.00079 -0.00072 3.13260 D83 -3.12173 -0.00002 0.00024 -0.00052 -0.00028 -3.12201 D84 0.01009 -0.00002 0.00013 -0.00063 -0.00051 0.00958 D85 0.00498 -0.00002 0.00017 -0.00039 -0.00022 0.00476 D86 3.13615 0.00000 -0.00001 0.00028 0.00027 3.13643 D87 -3.12681 -0.00001 0.00029 -0.00028 0.00001 -3.12679 D88 0.00437 0.00001 0.00011 0.00040 0.00051 0.00487 D89 -0.00326 0.00003 -0.00016 0.00075 0.00059 -0.00267 D90 3.12924 0.00003 -0.00031 0.00097 0.00066 3.12990 D91 -3.13445 0.00001 0.00002 0.00008 0.00010 -3.13434 D92 -0.00194 0.00002 -0.00013 0.00029 0.00017 -0.00177 D93 -0.00493 -0.00001 -0.00022 -0.00004 -0.00026 -0.00519 D94 3.12222 0.00004 -0.00067 0.00142 0.00074 3.12297 D95 -3.13747 -0.00002 -0.00007 -0.00026 -0.00033 -3.13780 D96 -0.01032 0.00004 -0.00052 0.00120 0.00068 -0.00964 D97 -3.10892 0.00012 0.00261 0.00474 0.00734 -3.10158 D98 0.01900 0.00013 0.00251 0.00608 0.00858 0.02758 D99 0.02686 -0.00005 -0.00276 -0.00618 -0.00893 0.01792 D100 -3.12841 -0.00003 -0.00287 -0.00484 -0.00769 -3.13611 D101 -3.12613 -0.00020 -0.00004 -0.00432 -0.00437 -3.13050 D102 0.02829 -0.00021 0.00005 -0.00559 -0.00554 0.02275 D103 -3.13637 -0.00001 0.00066 -0.00452 -0.00386 -3.14023 D104 -1.01632 -0.00006 0.00035 -0.00442 -0.00407 -1.02039 D105 1.02958 0.00000 0.00041 -0.00429 -0.00388 1.02570 D106 -3.14068 -0.00001 -0.00030 0.00036 0.00006 -3.14062 D107 -1.04969 -0.00002 -0.00021 0.00017 -0.00004 -1.04973 D108 1.05204 -0.00002 -0.00021 0.00023 0.00002 1.05206 D109 1.04812 0.00001 0.00000 0.00015 0.00015 1.04827 D110 3.13911 0.00000 0.00008 -0.00004 0.00004 3.13916 D111 -1.04235 0.00001 0.00008 0.00002 0.00011 -1.04224 D112 -1.04942 0.00002 -0.00015 0.00035 0.00020 -1.04922 D113 1.04157 0.00001 -0.00006 0.00016 0.00009 1.04167 D114 -3.13989 0.00001 -0.00006 0.00022 0.00016 -3.13973 Item Value Threshold Converged? Maximum Force 0.001073 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.037047 0.001800 NO RMS Displacement 0.008138 0.001200 NO Predicted change in Energy=-1.435394D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.038299 -0.163584 0.045297 2 6 0 -0.012650 0.028890 1.872138 3 6 0 0.929288 -0.656637 2.650699 4 6 0 0.899198 -0.542840 4.034849 5 6 0 -0.061010 0.250234 4.657752 6 6 0 -0.996595 0.932580 3.889784 7 6 0 -0.973740 0.823868 2.501864 8 1 0 -1.710763 1.359592 1.917490 9 1 0 -1.747924 1.550873 4.366951 10 1 0 -0.079309 0.334682 5.738156 11 1 0 1.629716 -1.078377 4.629775 12 1 0 1.670618 -1.279540 2.164722 13 6 0 -1.475088 0.630171 -0.597722 14 6 0 -2.700674 -0.032006 -0.459675 15 6 0 -3.866400 0.541710 -0.950817 16 6 0 -3.823884 1.782513 -1.580663 17 6 0 -2.610792 2.446267 -1.717912 18 6 0 -1.440081 1.874134 -1.228560 19 1 0 -0.499989 2.396757 -1.348051 20 1 0 -2.570563 3.410973 -2.209525 21 1 0 -4.734185 2.228732 -1.963383 22 1 0 -4.809053 0.018977 -0.840783 23 1 0 -2.743257 -0.995762 0.032495 24 6 0 1.461580 0.861164 -0.484531 25 6 0 2.081619 0.555731 -1.696982 26 6 0 3.138917 1.331648 -2.156499 27 6 0 3.584893 2.416693 -1.408159 28 6 0 2.974900 2.721493 -0.195492 29 6 0 1.918225 1.945117 0.267875 30 1 0 1.460245 2.178522 1.220959 31 1 0 3.326366 3.559080 0.395392 32 1 0 4.412646 3.018582 -1.764720 33 1 0 3.620619 1.083139 -3.094731 34 1 0 1.740255 -0.301437 -2.264757 35 6 0 0.045933 -1.753675 -0.581317 36 6 0 1.137556 -2.629001 -0.346571 37 8 0 0.981629 -3.841999 -0.971769 38 6 0 2.041415 -4.790827 -0.769975 39 6 0 1.682582 -6.048060 -1.535706 40 1 0 2.466399 -6.798827 -1.406876 41 1 0 0.741364 -6.469541 -1.176680 42 1 0 1.579134 -5.839835 -2.602728 43 1 0 2.983140 -4.361036 -1.118838 44 1 0 2.149315 -4.988235 0.299367 45 8 0 2.143527 -2.383530 0.319823 46 1 0 -0.795967 -2.065897 -1.178499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.837659 0.000000 3 C 2.797335 1.401196 0.000000 4 C 4.098964 2.415711 1.389146 0.000000 5 C 4.632045 2.794812 2.414822 1.392470 0.000000 6 C 4.129487 2.419855 2.787466 2.406645 1.389492 7 C 2.834432 1.397225 2.415691 2.779538 2.410391 8 H 2.980669 2.157872 3.401859 3.861911 3.385468 9 H 4.980627 3.398778 3.871186 3.391339 2.149861 10 H 5.715832 3.878665 3.395934 2.151458 1.083854 11 H 4.938309 3.395286 2.141309 1.083694 2.150475 12 H 2.898583 2.151972 1.083398 2.152949 3.399109 13 C 1.825886 2.932657 4.241361 5.336095 5.455637 14 C 2.788240 3.559007 4.820914 5.781070 5.765027 15 C 4.091009 4.804524 6.116010 6.981694 6.783952 16 C 4.620335 5.433465 6.815169 7.697321 7.444791 17 C 4.115569 5.048021 6.422222 7.372181 7.209232 18 C 2.821456 3.880311 5.202630 6.246396 6.259996 19 H 2.964206 4.026650 5.230301 6.290832 6.392959 20 H 4.966672 5.885692 7.239901 8.164807 7.965400 21 H 5.703909 6.468649 7.854300 8.683053 8.342209 22 H 4.931053 5.510492 6.750959 7.528051 7.268512 23 H 2.903401 3.448248 4.523006 5.430603 5.489987 24 C 1.832091 2.901711 3.523737 4.765743 5.397647 25 C 2.779947 4.171587 4.658329 5.954734 6.713182 26 C 4.086252 5.278207 5.651981 6.845644 7.605459 27 C 4.620464 5.422570 5.742118 6.752639 7.401447 28 C 4.123745 4.522241 4.867967 5.732382 6.235210 29 C 2.833776 3.158143 3.664010 4.628006 5.104999 30 H 2.981539 2.685959 3.219348 3.954563 4.224223 31 H 4.979174 5.078587 5.348333 5.996878 6.371066 32 H 5.704144 6.461288 6.718404 7.659181 8.302138 33 H 4.924135 6.243546 6.578757 7.802618 8.622592 34 H 2.872631 4.505075 4.994552 6.360086 7.174261 35 C 1.709120 3.033218 3.525583 4.848007 5.610252 36 C 2.727675 3.648292 3.594054 4.858573 5.896593 37 O 3.931289 4.905118 4.824059 5.996454 7.037398 38 C 5.107692 5.867676 5.479906 6.514322 7.700176 39 C 6.311125 7.170532 6.867378 7.870973 9.003751 40 H 7.213247 7.969652 7.520182 8.438357 9.636222 41 H 6.461627 7.217578 6.962327 7.893715 8.935311 42 H 6.450275 7.549844 7.408532 8.519267 9.617359 43 H 5.257937 6.098536 5.670122 6.744028 7.993725 44 H 5.272400 5.685002 5.077399 5.939542 7.163981 45 O 3.071728 3.588670 3.144761 4.328731 5.533021 46 H 2.410906 3.782606 4.430042 5.689664 6.321902 6 7 8 9 10 6 C 0.000000 7 C 1.392359 0.000000 8 H 2.140635 1.082449 0.000000 9 H 1.083729 2.146263 2.457199 0.000000 10 H 2.148342 3.393066 4.278969 2.478629 0.000000 11 H 3.389549 3.863227 4.945602 4.288412 2.479114 12 H 3.870831 3.395676 4.296496 4.954541 4.293877 13 C 4.523065 3.145839 2.629428 5.056690 6.494526 14 C 4.769916 3.533487 2.927009 5.168128 6.739371 15 C 5.640921 4.513104 3.680067 5.812488 7.689427 16 C 6.216248 5.070439 4.108676 6.303759 8.347645 17 C 6.028527 4.808183 3.899623 6.210622 8.152309 18 C 5.223088 3.903407 3.199320 5.613288 7.263383 19 H 5.461258 4.185721 3.633929 5.910508 7.392121 20 H 6.769148 5.607150 4.688248 6.883802 8.878938 21 H 7.064641 6.004417 4.995764 7.032096 9.196141 22 H 6.143921 5.150802 4.359440 6.231991 8.108796 23 H 4.652742 3.541190 3.188564 5.124797 6.435935 24 C 5.018203 3.853664 4.010224 5.857772 6.432212 25 C 6.389786 5.199751 5.300260 7.240648 7.745950 26 C 7.336161 6.234752 6.333843 8.153813 8.583501 27 C 7.159666 6.213413 6.342032 7.908253 8.296442 28 C 5.971806 5.144751 5.317415 6.670180 7.087541 29 C 4.758112 3.822481 4.029097 5.513483 6.042153 30 H 3.835500 3.065956 3.348297 4.536911 5.116155 31 H 6.147948 5.514483 5.703262 6.749414 7.109184 32 H 8.098439 7.213436 7.335330 8.814998 9.147357 33 H 8.374054 7.245497 7.322733 9.204168 9.605703 34 H 6.847738 5.599353 5.670955 7.718678 8.231772 35 C 5.319170 4.146018 4.361473 6.214765 6.656775 36 C 5.931793 4.949087 5.398868 6.929259 6.876633 37 O 7.095398 6.136767 6.530952 8.064456 7.974543 38 C 7.981243 7.163860 7.689536 8.998014 8.551262 39 C 9.238142 8.401274 8.849444 10.215356 9.836295 40 H 9.991076 9.231375 9.749867 10.991591 10.412447 41 H 9.136791 8.346681 8.768246 10.062576 9.735805 42 H 9.728962 8.773766 9.115237 10.689636 10.509303 43 H 8.303430 7.459866 7.998599 9.350267 8.857015 44 H 7.605518 6.955934 7.603515 8.630970 7.929731 45 O 5.796686 4.976551 5.605270 6.855812 6.456625 46 H 5.892250 4.682672 4.707013 6.688741 7.356391 11 12 13 14 15 11 H 0.000000 12 H 2.473586 0.000000 13 C 6.315510 4.601473 0.000000 14 C 6.763850 5.248999 1.399856 0.000000 15 C 7.998436 6.609244 2.418858 1.388988 0.000000 16 C 8.746199 7.320767 2.794800 2.410538 1.392159 17 C 8.408219 6.876551 2.417199 2.780841 2.406725 18 C 7.243000 5.580006 1.395215 2.411151 2.782000 19 H 7.235095 5.528676 2.152821 3.395749 3.864158 20 H 9.196337 7.689119 3.395708 3.864325 3.390606 21 H 9.741968 8.388726 3.878420 3.392233 2.150438 22 H 8.519914 7.259844 3.398228 2.143152 1.083490 23 H 6.345447 4.910113 2.156174 1.082992 2.142936 24 C 5.472314 3.412455 2.947913 4.257080 5.357877 25 C 6.549990 4.295334 3.723449 4.974604 5.994655 26 C 7.357949 5.258056 4.920457 6.232141 7.152072 27 C 7.245334 5.485623 5.426958 6.812055 7.697174 28 C 6.287427 4.824938 4.933337 6.313770 7.219789 29 C 5.315159 3.749367 3.740711 5.076669 6.075908 30 H 4.717641 3.590702 3.784333 5.002420 5.980712 31 H 6.504969 5.411494 5.711282 7.067690 7.915345 32 H 8.088222 6.436854 6.460016 7.849112 8.679859 33 H 8.264613 6.086591 5.692667 6.938718 7.806726 34 H 6.939051 4.536719 3.739697 4.801330 5.819959 35 C 5.488158 3.225699 2.827807 3.243885 4.551007 36 C 5.235521 2.900309 4.184638 4.635644 5.954671 37 O 6.279722 4.108342 5.116216 5.323312 6.536110 38 C 6.565751 4.591196 6.463952 6.725331 7.960586 39 C 7.919198 6.035900 7.446439 7.520883 8.634718 40 H 8.358513 6.622093 8.448672 8.566546 9.705453 41 H 7.973001 6.242162 7.460144 7.335092 8.392862 42 H 8.659281 6.597973 7.430296 7.525977 8.550250 43 H 6.756786 4.690426 6.712637 7.175008 8.425042 44 H 5.857424 4.178890 6.745929 6.975869 8.266322 45 O 4.532451 2.201383 4.797777 5.440916 6.803733 46 H 6.371434 4.228418 2.840297 2.877730 4.034726 16 17 18 19 20 16 C 0.000000 17 C 1.389604 0.000000 18 C 2.411408 1.391893 0.000000 19 H 3.388168 2.143534 1.082213 0.000000 20 H 2.148991 1.083494 2.145263 2.461310 0.000000 21 H 1.083620 2.148575 3.393645 4.281972 2.477810 22 H 2.151288 3.390198 3.865482 4.947645 4.288348 23 H 3.389521 3.863811 3.394824 4.295037 4.947301 24 C 5.475995 4.540704 3.162170 2.636563 5.072997 25 C 6.032702 5.058981 3.789456 3.189958 5.482508 26 C 7.001104 5.873149 4.703465 3.876813 6.076558 27 C 7.437871 6.203494 5.057370 4.085373 6.286526 28 C 7.001703 5.795987 4.612732 3.675418 5.940022 29 C 6.034513 4.970563 3.677305 2.943290 5.332490 30 H 5.993991 5.028120 3.808501 3.238820 5.434571 31 H 7.628044 6.399551 5.309923 4.362520 6.448356 32 H 8.330797 7.046873 5.987624 4.969333 7.008354 33 H 7.629033 6.525659 5.451509 4.664321 6.673315 34 H 5.980843 5.174991 3.990157 3.624817 5.689305 35 C 5.336553 5.097994 3.973431 4.255819 6.014207 36 C 6.752802 6.456705 5.263112 5.379848 7.328167 37 O 7.422860 7.280419 6.213276 6.423305 8.170416 38 C 8.846906 8.655469 7.533447 7.645539 9.519042 39 C 9.572934 9.519446 8.520946 8.724320 10.393102 40 H 10.641300 10.552079 9.513813 9.662385 11.412942 41 H 9.439337 9.540519 8.624286 8.954415 10.471875 42 H 9.398799 9.327265 8.396983 8.587108 10.146528 43 H 9.181070 8.831214 7.645539 7.606082 9.614433 44 H 9.222617 9.055377 7.893696 8.016914 9.955826 45 O 7.521819 7.076924 5.776456 5.711491 7.886476 46 H 4.913276 4.893279 3.992648 4.475671 5.848787 21 22 23 24 25 21 H 0.000000 22 H 2.479689 0.000000 23 H 4.283070 2.461670 0.000000 24 C 6.514963 6.336957 4.625597 0.000000 25 C 7.023182 6.964376 5.355151 1.395626 0.000000 26 C 7.926398 8.162379 6.693915 2.414599 1.389634 27 C 8.339704 8.748101 7.332518 2.789483 2.409654 28 C 7.924534 8.264981 6.824023 2.415472 2.782616 29 C 7.022358 7.084871 5.516665 1.396279 2.412003 30 H 6.965164 6.943955 5.399811 2.155024 3.396164 31 H 8.503301 8.957985 7.597276 3.395650 3.866203 32 H 9.183020 9.741202 8.399518 3.873258 3.391742 33 H 8.508530 8.790454 7.389201 3.394681 2.144850 34 H 6.957799 6.709978 5.085405 2.144412 1.083344 35 C 6.373319 5.174988 2.954789 2.975031 3.274459 36 C 7.790315 6.528261 4.227514 3.507888 3.585719 37 O 8.396881 6.961055 4.794204 4.752630 4.590853 38 C 9.828895 8.370671 6.159510 5.688822 5.426476 39 C 10.481560 8.912529 6.897320 6.992223 6.617801 40 H 11.560923 9.986747 7.930187 7.780479 7.370328 41 H 10.308273 8.545222 6.600526 7.398447 7.170874 42 H 10.264918 8.845285 7.006605 7.028796 6.478899 43 H 10.183094 8.943158 6.741087 5.476209 5.032056 44 H 10.226790 8.648179 6.320469 5.941629 5.892839 45 O 8.590048 7.446973 5.088135 3.411756 3.565191 46 H 5.879579 4.534932 2.530541 3.761090 3.927118 26 27 28 29 30 26 C 0.000000 27 C 1.391485 0.000000 28 C 2.409175 1.391243 0.000000 29 C 2.782809 2.410240 1.390694 0.000000 30 H 3.865535 3.388674 2.143672 1.082862 0.000000 31 H 3.392453 2.150507 1.083616 2.145693 2.463718 32 H 2.149797 1.083782 2.148919 3.392036 4.282132 33 H 1.083546 2.150387 3.392159 3.866299 4.948965 34 H 2.152891 3.394801 3.865787 3.390119 4.287052 35 C 4.644025 5.531715 5.362354 4.231746 4.550896 36 C 4.792497 5.707491 5.659192 4.680764 5.066909 37 O 5.729231 6.792542 6.903272 5.992048 6.425247 38 C 6.372728 7.398510 7.591863 6.816543 7.271410 39 C 7.547608 8.676814 8.965006 8.197519 8.679014 40 H 8.192609 9.283148 9.610543 8.919745 9.408011 41 H 8.219905 9.332973 9.509286 8.618481 9.003025 42 H 7.352701 8.580228 9.002183 8.304266 8.884187 43 H 5.788580 6.810537 7.142469 6.544050 7.110533 44 H 6.852117 7.733659 7.769581 6.937274 7.258551 45 O 4.574442 5.301471 5.197884 4.334818 4.700132 46 H 5.289906 6.272024 6.172912 5.054411 5.372428 31 32 33 34 35 31 H 0.000000 32 H 2.477545 0.000000 33 H 4.289268 2.478341 0.000000 34 H 4.949316 4.291181 2.478240 0.000000 35 C 6.319855 6.575946 5.209908 2.795299 0.000000 36 C 6.605585 6.680761 5.243850 3.075750 1.418783 37 O 7.883076 7.711564 5.977308 3.844855 2.321439 38 C 8.528196 8.221869 6.511670 4.741276 3.638933 39 C 9.936212 9.471521 7.552519 5.792971 4.693743 40 H 10.548647 10.014862 8.142878 6.593885 5.656304 41 H 10.475060 10.190612 8.307346 6.342491 4.803902 42 H 10.019039 9.338234 7.234452 5.551040 4.809732 43 H 8.070869 7.544496 5.826626 4.397526 3.964145 44 H 8.628515 8.572762 7.109586 5.357998 3.957550 45 O 6.059656 6.219087 5.085152 3.343321 2.368264 46 H 7.149204 7.302413 5.752791 3.275011 1.078380 36 37 38 39 40 36 C 0.000000 37 O 1.373516 0.000000 38 C 2.381118 1.436712 0.000000 39 C 3.660745 2.382450 1.515169 0.000000 40 H 4.503056 3.337169 2.149027 1.092986 0.000000 41 H 3.949151 2.646449 2.161855 1.091987 1.771204 42 H 3.949011 2.647337 2.161737 1.092061 1.771149 43 H 2.646227 2.072938 1.092370 2.170548 2.508548 44 H 2.647050 2.071988 1.092751 2.169921 2.507997 45 O 1.231387 2.268335 2.644460 4.133308 4.751903 46 H 2.178922 2.521333 3.955106 4.704086 5.752896 41 42 43 44 45 41 H 0.000000 42 H 1.769746 0.000000 43 H 3.078099 2.521906 0.000000 44 H 2.520973 3.077740 1.760666 0.000000 45 O 4.571768 4.561348 2.585580 2.604792 0.000000 46 H 4.664275 4.681041 4.421862 4.404410 3.314586 46 46 H 0.000000 Stoichiometry C22H21O2P Framework group C1[X(C22H21O2P)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.217381 0.034468 -0.202484 2 6 0 -0.657912 -1.644230 0.401582 3 6 0 0.295365 -2.374748 1.123355 4 6 0 -0.006823 -3.653615 1.573807 5 6 0 -1.253366 -4.217599 1.314915 6 6 0 -2.202176 -3.496649 0.600296 7 6 0 -1.907460 -2.214301 0.144897 8 1 0 -2.656193 -1.666256 -0.412545 9 1 0 -3.174223 -3.928921 0.393568 10 1 0 -1.482889 -5.215972 1.668907 11 1 0 0.737012 -4.212847 2.129111 12 1 0 1.267492 -1.937422 1.316919 13 6 0 -1.570397 0.552483 -1.313731 14 6 0 -1.645040 -0.001289 -2.597227 15 6 0 -2.655700 0.383617 -3.468836 16 6 0 -3.604580 1.320776 -3.069503 17 6 0 -3.537707 1.871726 -1.795541 18 6 0 -2.525629 1.489931 -0.919587 19 1 0 -2.479024 1.931487 0.067349 20 1 0 -4.271556 2.603591 -1.479632 21 1 0 -4.392380 1.620100 -3.750686 22 1 0 -2.702207 -0.049574 -4.460871 23 1 0 -0.913266 -0.733892 -2.914514 24 6 0 -0.297805 1.094730 1.289472 25 6 0 0.442334 2.277877 1.300844 26 6 0 0.379145 3.131564 2.395517 27 6 0 -0.422292 2.809168 3.486384 28 6 0 -1.156842 1.627651 3.483226 29 6 0 -1.093476 0.770339 2.390051 30 1 0 -1.654710 -0.155644 2.402802 31 1 0 -1.773674 1.367776 4.335403 32 1 0 -0.467455 3.473001 4.341877 33 1 0 0.963200 4.044213 2.400454 34 1 0 1.077780 2.512712 0.455447 35 6 0 1.226877 0.196253 -1.101948 36 6 0 2.492170 -0.043513 -0.506557 37 8 0 3.532342 0.186229 -1.373627 38 6 0 4.848666 -0.048731 -0.848056 39 6 0 5.843215 0.260892 -1.948394 40 1 0 6.861319 0.093093 -1.587943 41 1 0 5.677004 -0.379143 -2.817396 42 1 0 5.760057 1.301478 -2.269114 43 1 0 5.006659 0.584081 0.028220 44 1 0 4.924544 -1.087688 -0.518033 45 8 0 2.700246 -0.403898 0.652382 46 1 0 1.149114 0.506167 -2.131904 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2094993 0.1566323 0.1544832 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 859 symmetry adapted cartesian basis functions of A symmetry. There are 809 symmetry adapted basis functions of A symmetry. 809 basis functions, 1232 primitive gaussians, 859 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2270.3218021618 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.04D-06 NBF= 809 NBsUse= 804 1.00D-06 EigRej= 8.78D-07 NBFU= 804 Initial guess from the checkpoint file: "/scratch/webmo-13362/124567/Gau-8359.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999737 0.022948 0.000161 -0.000327 Ang= 2.63 deg. ExpMin= 3.48D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1343.09694698 A.U. after 12 cycles NFock= 12 Conv=0.14D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000039742 0.000424518 0.000145113 2 6 0.000135411 -0.000249352 -0.000108951 3 6 0.000159848 -0.000140715 0.000059753 4 6 -0.000167650 0.000052690 0.000121431 5 6 0.000095348 -0.000022599 0.000170337 6 6 -0.000046944 0.000071074 -0.000134400 7 6 -0.000040522 0.000100585 0.000017011 8 1 0.000019546 0.000009633 0.000026405 9 1 0.000032343 -0.000009490 -0.000065237 10 1 -0.000033695 -0.000011566 -0.000072076 11 1 -0.000018383 0.000003257 -0.000074018 12 1 -0.000067511 0.000083511 0.000015954 13 6 0.000059701 -0.000278949 0.000153550 14 6 -0.000036620 0.000021025 0.000122157 15 6 -0.000020358 -0.000018476 0.000008628 16 6 -0.000028753 0.000058789 -0.000050539 17 6 -0.000047184 0.000140159 -0.000092885 18 6 0.000055254 0.000013183 -0.000019498 19 1 -0.000048343 0.000006760 0.000010998 20 1 0.000022295 -0.000071234 0.000022969 21 1 0.000042169 -0.000041437 0.000032825 22 1 0.000059033 0.000026146 -0.000009486 23 1 0.000051113 0.000012261 -0.000052519 24 6 0.000046042 -0.000152297 -0.000389997 25 6 -0.000002841 -0.000073238 0.000050713 26 6 -0.000056612 -0.000034422 -0.000078677 27 6 0.000029961 0.000069160 0.000050898 28 6 0.000071297 0.000148941 0.000054251 29 6 -0.000025990 -0.000074114 0.000108676 30 1 -0.000004629 0.000071420 -0.000075561 31 1 -0.000022840 -0.000039614 -0.000046875 32 1 -0.000028842 -0.000052168 0.000028084 33 1 -0.000025806 0.000005990 0.000063554 34 1 -0.000021426 0.000080811 0.000078812 35 6 0.000374053 -0.000803652 0.000262662 36 6 -0.001627873 -0.000031315 -0.001042533 37 8 0.000111412 0.000211001 0.000252043 38 6 0.000004042 0.000058875 0.000146453 39 6 -0.000036142 -0.000074343 -0.000094875 40 1 -0.000042349 0.000049534 0.000004549 41 1 0.000048981 0.000035422 -0.000011961 42 1 -0.000004914 -0.000022887 0.000062205 43 1 -0.000063473 -0.000036101 -0.000005342 44 1 0.000031495 0.000015952 -0.000148402 45 8 0.001069422 0.000255190 0.000655947 46 1 0.000040678 0.000212082 -0.000152149 ------------------------------------------------------------------- Cartesian Forces: Max 0.001627873 RMS 0.000232759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001280786 RMS 0.000121512 Search for a local minimum. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 DE= -7.41D-06 DEPred=-1.44D-05 R= 5.16D-01 TightC=F SS= 1.41D+00 RLast= 4.66D-02 DXNew= 2.1507D+00 1.3990D-01 Trust test= 5.16D-01 RLast= 4.66D-02 DXMaxT set to 1.28D+00 ITU= 1 0 1 0 1 1 1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00087 0.00322 0.00451 0.01236 0.01362 Eigenvalues --- 0.01546 0.01605 0.01912 0.02160 0.02183 Eigenvalues --- 0.02212 0.02617 0.02802 0.02816 0.02822 Eigenvalues --- 0.02827 0.02830 0.02833 0.02837 0.02841 Eigenvalues --- 0.02846 0.02852 0.02856 0.02858 0.02859 Eigenvalues --- 0.02860 0.02860 0.02861 0.02863 0.02864 Eigenvalues --- 0.02866 0.02867 0.02869 0.02874 0.02938 Eigenvalues --- 0.03079 0.05304 0.05503 0.05602 0.05622 Eigenvalues --- 0.06833 0.07185 0.07809 0.09240 0.11332 Eigenvalues --- 0.13667 0.15798 0.15889 0.15982 0.15995 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16010 Eigenvalues --- 0.16017 0.16032 0.16038 0.16046 0.16227 Eigenvalues --- 0.17035 0.18542 0.21481 0.21977 0.21992 Eigenvalues --- 0.22004 0.22015 0.22039 0.22111 0.22376 Eigenvalues --- 0.23553 0.23635 0.23680 0.24199 0.25098 Eigenvalues --- 0.25637 0.25766 0.26101 0.26481 0.27361 Eigenvalues --- 0.27636 0.29106 0.29726 0.31760 0.31931 Eigenvalues --- 0.32122 0.32136 0.32360 0.33177 0.33211 Eigenvalues --- 0.33220 0.33234 0.33249 0.33257 0.33264 Eigenvalues --- 0.33273 0.33282 0.33309 0.33324 0.33393 Eigenvalues --- 0.33451 0.33505 0.33720 0.35798 0.41587 Eigenvalues --- 0.43746 0.50345 0.50399 0.50502 0.50602 Eigenvalues --- 0.50762 0.50941 0.51699 0.54982 0.55944 Eigenvalues --- 0.56141 0.56290 0.56486 0.56641 0.56696 Eigenvalues --- 0.56753 0.56785 0.56861 0.56962 0.57181 Eigenvalues --- 0.58537 1.02736 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-6.52835118D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.20729 -0.76880 -0.48784 0.06122 -0.01186 Iteration 1 RMS(Cart)= 0.05374067 RMS(Int)= 0.00104891 Iteration 2 RMS(Cart)= 0.00176276 RMS(Int)= 0.00002212 Iteration 3 RMS(Cart)= 0.00000195 RMS(Int)= 0.00002210 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.47267 -0.00006 -0.00043 -0.00059 -0.00102 3.47165 R2 3.45042 -0.00019 -0.00163 -0.00059 -0.00222 3.44820 R3 3.46215 -0.00002 0.00009 0.00040 0.00049 3.46264 R4 3.22977 0.00014 -0.00125 0.00105 -0.00020 3.22957 R5 2.64788 0.00007 -0.00008 -0.00005 -0.00013 2.64775 R6 2.64037 0.00004 0.00019 0.00017 0.00037 2.64074 R7 2.62511 0.00011 0.00002 0.00020 0.00022 2.62532 R8 2.04733 -0.00010 0.00051 -0.00023 0.00028 2.04760 R9 2.63139 -0.00001 -0.00009 -0.00010 -0.00020 2.63119 R10 2.04789 -0.00005 -0.00007 -0.00008 -0.00015 2.04774 R11 2.62576 0.00005 -0.00027 0.00013 -0.00014 2.62562 R12 2.04819 -0.00007 -0.00007 -0.00020 -0.00027 2.04791 R13 2.63118 -0.00015 -0.00018 -0.00030 -0.00047 2.63070 R14 2.04795 -0.00006 -0.00003 -0.00011 -0.00015 2.04781 R15 2.04553 -0.00002 0.00034 -0.00001 0.00034 2.04587 R16 2.64534 -0.00007 -0.00035 0.00000 -0.00034 2.64500 R17 2.63657 0.00009 -0.00064 0.00015 -0.00049 2.63609 R18 2.62481 0.00000 -0.00004 0.00000 -0.00004 2.62477 R19 2.04656 -0.00003 -0.00010 0.00001 -0.00009 2.04647 R20 2.63080 0.00004 -0.00005 0.00010 0.00005 2.63085 R21 2.04750 -0.00006 -0.00001 -0.00014 -0.00015 2.04735 R22 2.62597 0.00000 -0.00019 -0.00008 -0.00027 2.62570 R23 2.04775 -0.00006 -0.00007 -0.00014 -0.00021 2.04754 R24 2.63030 0.00005 0.00007 0.00012 0.00019 2.63049 R25 2.04751 -0.00007 -0.00006 -0.00019 -0.00025 2.04726 R26 2.04509 -0.00004 0.00009 -0.00008 0.00001 2.04510 R27 2.63735 -0.00019 -0.00006 -0.00062 -0.00068 2.63667 R28 2.63859 0.00009 -0.00036 -0.00008 -0.00045 2.63814 R29 2.62603 -0.00002 -0.00006 -0.00005 -0.00011 2.62592 R30 2.04722 -0.00010 -0.00003 -0.00035 -0.00037 2.04685 R31 2.62953 0.00009 -0.00022 0.00018 -0.00004 2.62948 R32 2.04760 -0.00007 -0.00003 -0.00015 -0.00018 2.04743 R33 2.62907 -0.00004 -0.00016 -0.00009 -0.00025 2.62882 R34 2.04805 -0.00006 -0.00006 -0.00011 -0.00017 2.04788 R35 2.62803 0.00003 0.00006 -0.00001 0.00005 2.62808 R36 2.04774 -0.00006 -0.00004 -0.00013 -0.00016 2.04758 R37 2.04631 -0.00005 -0.00033 -0.00006 -0.00039 2.04592 R38 2.68111 -0.00069 0.00037 -0.00116 -0.00079 2.68033 R39 2.03784 -0.00001 0.00004 0.00004 0.00009 2.03793 R40 2.59557 -0.00032 0.00154 -0.00061 0.00092 2.59649 R41 2.32698 0.00128 -0.00133 0.00133 -0.00001 2.32698 R42 2.71499 -0.00006 0.00000 -0.00005 -0.00004 2.71495 R43 2.86326 0.00003 0.00007 0.00015 0.00023 2.86348 R44 2.06428 -0.00006 -0.00006 -0.00010 -0.00016 2.06412 R45 2.06500 -0.00015 -0.00020 -0.00040 -0.00060 2.06440 R46 2.06544 -0.00006 -0.00006 -0.00011 -0.00017 2.06528 R47 2.06356 -0.00007 -0.00006 -0.00020 -0.00026 2.06329 R48 2.06370 -0.00006 -0.00004 -0.00015 -0.00018 2.06351 A1 1.85624 -0.00013 -0.00086 -0.00037 -0.00123 1.85501 A2 1.82394 0.00010 0.00124 0.00188 0.00312 1.82705 A3 2.05109 0.00011 -0.00163 -0.00074 -0.00238 2.04871 A4 1.87434 0.00005 -0.00031 -0.00038 -0.00069 1.87365 A5 1.85358 -0.00008 0.00009 -0.00019 -0.00011 1.85348 A6 1.99422 -0.00006 0.00138 -0.00024 0.00114 1.99535 A7 2.07429 0.00052 -0.00067 0.00103 0.00034 2.07463 A8 2.12552 -0.00050 0.00078 -0.00091 -0.00015 2.12537 A9 2.08328 -0.00002 -0.00004 -0.00010 -0.00014 2.08314 A10 2.09324 -0.00010 -0.00039 -0.00022 -0.00061 2.09263 A11 2.08523 0.00002 0.00053 -0.00010 0.00040 2.08563 A12 2.10467 0.00008 -0.00007 0.00034 0.00025 2.10493 A13 2.10287 0.00008 0.00046 0.00036 0.00082 2.10369 A14 2.08509 -0.00010 -0.00014 -0.00050 -0.00064 2.08445 A15 2.09522 0.00001 -0.00032 0.00014 -0.00018 2.09505 A16 2.09065 -0.00006 -0.00017 -0.00029 -0.00046 2.09019 A17 2.09663 0.00005 0.00021 0.00024 0.00045 2.09707 A18 2.09591 0.00001 -0.00004 0.00005 0.00002 2.09592 A19 2.09617 0.00002 -0.00006 0.00006 -0.00001 2.09617 A20 2.09858 0.00004 0.00005 0.00033 0.00038 2.09896 A21 2.08843 -0.00005 0.00001 -0.00039 -0.00038 2.08805 A22 2.10015 0.00008 0.00020 0.00020 0.00039 2.10054 A23 2.10207 -0.00002 0.00094 0.00022 0.00116 2.10322 A24 2.08096 -0.00006 -0.00114 -0.00042 -0.00157 2.07940 A25 2.07750 0.00000 -0.00108 0.00033 -0.00075 2.07675 A26 2.12472 0.00001 0.00057 -0.00020 0.00036 2.12509 A27 2.08095 -0.00001 0.00051 -0.00014 0.00037 2.08132 A28 2.09963 -0.00002 -0.00039 -0.00026 -0.00065 2.09898 A29 2.09462 -0.00004 -0.00024 -0.00013 -0.00037 2.09425 A30 2.08894 0.00005 0.00063 0.00039 0.00102 2.08996 A31 2.09727 0.00004 0.00005 0.00036 0.00041 2.09768 A32 2.08862 -0.00003 0.00004 -0.00020 -0.00016 2.08845 A33 2.09730 -0.00001 -0.00009 -0.00016 -0.00025 2.09705 A34 2.09102 0.00000 0.00013 -0.00002 0.00011 2.09112 A35 2.09572 -0.00003 -0.00015 -0.00027 -0.00042 2.09530 A36 2.09644 0.00002 0.00002 0.00029 0.00032 2.09676 A37 2.09808 -0.00005 -0.00022 -0.00035 -0.00058 2.09751 A38 2.09730 0.00005 -0.00001 0.00030 0.00029 2.09759 A39 2.08779 0.00000 0.00024 0.00005 0.00029 2.08808 A40 2.09942 0.00003 -0.00008 0.00041 0.00034 2.09975 A41 2.09704 0.00001 -0.00023 0.00020 -0.00003 2.09701 A42 2.08669 -0.00004 0.00031 -0.00061 -0.00031 2.08639 A43 2.06458 0.00009 -0.00080 -0.00007 -0.00087 2.06372 A44 2.13229 -0.00013 0.00080 -0.00039 0.00041 2.13270 A45 2.08603 0.00004 0.00003 0.00042 0.00045 2.08648 A46 2.09798 -0.00003 0.00007 -0.00025 -0.00018 2.09779 A47 2.08114 -0.00004 0.00063 -0.00072 -0.00010 2.08104 A48 2.10392 0.00007 -0.00070 0.00099 0.00028 2.10420 A49 2.09603 0.00003 -0.00007 -0.00006 -0.00013 2.09590 A50 2.09037 -0.00002 0.00003 0.00003 0.00006 2.09043 A51 2.09674 -0.00001 0.00003 0.00003 0.00006 2.09680 A52 2.09333 0.00002 -0.00003 0.00027 0.00025 2.09358 A53 2.09545 -0.00001 0.00013 -0.00015 -0.00002 2.09543 A54 2.09436 -0.00001 -0.00010 -0.00012 -0.00022 2.09414 A55 2.09585 -0.00008 0.00011 -0.00040 -0.00029 2.09556 A56 2.09720 0.00003 -0.00025 0.00016 -0.00010 2.09711 A57 2.09010 0.00005 0.00014 0.00025 0.00039 2.09048 A58 2.09710 0.00002 -0.00011 0.00001 -0.00010 2.09700 A59 2.09820 0.00003 0.00010 0.00023 0.00033 2.09853 A60 2.08780 -0.00006 0.00002 -0.00022 -0.00020 2.08760 A61 2.11386 0.00007 0.00508 -0.00104 0.00385 2.11771 A62 2.05885 -0.00019 -0.00256 -0.00070 -0.00346 2.05540 A63 2.11027 0.00012 -0.00278 0.00157 -0.00141 2.10886 A64 1.96297 0.00000 -0.00210 0.00136 -0.00074 1.96223 A65 2.20820 0.00002 0.00231 -0.00095 0.00137 2.20957 A66 2.11195 -0.00002 -0.00020 -0.00039 -0.00059 2.11135 A67 2.02146 0.00016 -0.00045 -0.00019 -0.00065 2.02081 A68 1.87791 -0.00005 -0.00001 0.00015 0.00014 1.87806 A69 1.90840 0.00001 0.00005 -0.00024 -0.00019 1.90821 A70 1.90666 0.00005 0.00024 0.00018 0.00042 1.90708 A71 1.94899 -0.00001 -0.00044 0.00005 -0.00039 1.94860 A72 1.94769 0.00001 0.00006 0.00001 0.00008 1.94777 A73 1.87389 -0.00001 0.00009 -0.00015 -0.00006 1.87383 A74 1.91830 -0.00002 0.00004 -0.00006 -0.00002 1.91829 A75 1.93718 -0.00002 0.00005 -0.00034 -0.00029 1.93688 A76 1.93693 0.00002 0.00000 0.00021 0.00021 1.93714 A77 1.89045 0.00002 0.00002 0.00004 0.00006 1.89052 A78 1.89027 0.00000 -0.00008 0.00009 0.00000 1.89028 A79 1.88935 0.00000 -0.00004 0.00008 0.00004 1.88939 D1 2.98132 -0.00013 -0.05204 -0.02427 -0.07631 2.90501 D2 -0.14522 -0.00013 -0.05580 -0.02556 -0.08136 -0.22658 D3 -1.32209 -0.00009 -0.05221 -0.02403 -0.07624 -1.39833 D4 1.83455 -0.00008 -0.05597 -0.02532 -0.08129 1.75326 D5 0.90897 -0.00001 -0.05048 -0.02328 -0.07377 0.83520 D6 -2.21757 0.00000 -0.05424 -0.02457 -0.07882 -2.29639 D7 -1.31852 0.00003 0.02731 0.00988 0.03719 -1.28133 D8 1.82938 0.00004 0.02743 0.01206 0.03949 1.86886 D9 3.01978 -0.00005 0.02643 0.00808 0.03451 3.05429 D10 -0.11551 -0.00004 0.02655 0.01026 0.03681 -0.07870 D11 0.87927 0.00005 0.02493 0.00868 0.03360 0.91287 D12 -2.25602 0.00006 0.02505 0.01086 0.03590 -2.22012 D13 2.72675 0.00006 0.00316 -0.00486 -0.00170 2.72505 D14 -0.44041 0.00005 0.00450 -0.00654 -0.00203 -0.44245 D15 -1.58955 -0.00002 0.00262 -0.00459 -0.00198 -1.59153 D16 1.52647 -0.00004 0.00396 -0.00627 -0.00231 1.52416 D17 0.46137 -0.00012 0.00332 -0.00523 -0.00191 0.45946 D18 -2.70579 -0.00014 0.00467 -0.00691 -0.00224 -2.70803 D19 -1.13966 -0.00022 -0.01083 -0.00725 -0.01807 -1.15773 D20 2.02339 -0.00007 0.01137 0.00174 0.01311 2.03650 D21 3.06976 -0.00007 -0.00877 -0.00617 -0.01494 3.05482 D22 -0.05037 0.00008 0.01343 0.00282 0.01624 -0.03413 D23 1.00698 -0.00004 -0.00923 -0.00544 -0.01466 0.99232 D24 -2.11315 0.00011 0.01296 0.00356 0.01651 -2.09664 D25 -3.12522 0.00005 -0.00380 0.00064 -0.00315 -3.12837 D26 0.00660 0.00002 0.00211 0.00264 0.00475 0.01135 D27 0.00170 0.00004 -0.00012 0.00189 0.00178 0.00348 D28 3.13352 0.00001 0.00579 0.00388 0.00967 -3.13999 D29 3.12498 -0.00001 0.00400 0.00032 0.00433 3.12931 D30 -0.01316 -0.00002 0.00718 0.00077 0.00795 -0.00520 D31 -0.00149 -0.00001 0.00023 -0.00098 -0.00075 -0.00224 D32 -3.13963 -0.00002 0.00341 -0.00054 0.00288 -3.13675 D33 -0.00122 -0.00004 -0.00009 -0.00134 -0.00143 -0.00265 D34 3.13884 -0.00003 0.00063 -0.00051 0.00012 3.13896 D35 -3.13293 -0.00001 -0.00607 -0.00335 -0.00941 3.14084 D36 0.00713 0.00000 -0.00535 -0.00252 -0.00787 -0.00073 D37 0.00051 0.00001 0.00018 -0.00015 0.00003 0.00054 D38 3.14133 0.00000 -0.00038 -0.00032 -0.00070 3.14063 D39 -3.13955 0.00000 -0.00054 -0.00098 -0.00153 -3.14107 D40 0.00128 -0.00001 -0.00110 -0.00116 -0.00225 -0.00098 D41 -0.00029 0.00002 -0.00006 0.00107 0.00101 0.00072 D42 3.14026 0.00001 -0.00207 -0.00002 -0.00209 3.13817 D43 -3.14111 0.00003 0.00049 0.00124 0.00173 -3.13938 D44 -0.00056 0.00001 -0.00152 0.00016 -0.00136 -0.00192 D45 0.00079 -0.00002 -0.00014 -0.00050 -0.00064 0.00015 D46 3.13897 -0.00001 -0.00328 -0.00094 -0.00421 3.13475 D47 -3.13977 -0.00001 0.00185 0.00058 0.00243 -3.13733 D48 -0.00158 0.00000 -0.00128 0.00014 -0.00114 -0.00273 D49 -3.13064 0.00002 0.00104 0.00263 0.00367 -3.12696 D50 0.01174 -0.00001 0.00083 0.00104 0.00186 0.01360 D51 0.00482 0.00002 0.00092 0.00051 0.00143 0.00625 D52 -3.13599 -0.00002 0.00071 -0.00109 -0.00038 -3.13637 D53 3.13179 -0.00003 -0.00098 -0.00267 -0.00366 3.12813 D54 -0.00059 -0.00002 -0.00114 -0.00227 -0.00341 -0.00400 D55 -0.00349 -0.00002 -0.00086 -0.00049 -0.00135 -0.00484 D56 -3.13587 -0.00001 -0.00102 -0.00009 -0.00111 -3.13698 D57 -0.00349 0.00000 -0.00045 -0.00039 -0.00083 -0.00432 D58 3.13871 -0.00002 -0.00060 -0.00073 -0.00134 3.13738 D59 3.13732 0.00003 -0.00023 0.00121 0.00097 3.13829 D60 -0.00367 0.00002 -0.00039 0.00086 0.00047 -0.00320 D61 0.00079 0.00000 -0.00010 0.00023 0.00013 0.00092 D62 3.14149 0.00000 0.00037 0.00009 0.00046 -3.14123 D63 -3.14142 0.00001 0.00006 0.00058 0.00064 -3.14078 D64 -0.00071 0.00001 0.00053 0.00044 0.00097 0.00025 D65 0.00054 0.00000 0.00017 -0.00022 -0.00005 0.00050 D66 3.13866 0.00000 0.00067 -0.00034 0.00033 3.13899 D67 -3.14016 0.00000 -0.00031 -0.00007 -0.00038 -3.14054 D68 -0.00204 0.00000 0.00019 -0.00019 0.00000 -0.00204 D69 0.00083 0.00001 0.00032 0.00035 0.00066 0.00150 D70 3.13327 0.00000 0.00047 -0.00005 0.00042 3.13369 D71 -3.13730 0.00001 -0.00018 0.00047 0.00029 -3.13701 D72 -0.00487 0.00001 -0.00002 0.00008 0.00005 -0.00482 D73 3.10791 -0.00001 0.00165 -0.00159 0.00006 3.10797 D74 -0.05201 0.00000 0.00089 -0.00070 0.00019 -0.05181 D75 -0.00881 0.00000 0.00033 0.00005 0.00038 -0.00843 D76 3.11446 0.00002 -0.00043 0.00095 0.00052 3.11497 D77 -3.10483 0.00001 -0.00123 0.00180 0.00057 -3.10426 D78 0.05028 -0.00003 -0.00179 -0.00056 -0.00235 0.04793 D79 0.01089 0.00000 0.00012 0.00010 0.00022 0.01111 D80 -3.11718 -0.00005 -0.00044 -0.00227 -0.00270 -3.11988 D81 0.00102 0.00000 -0.00042 0.00022 -0.00019 0.00082 D82 3.13260 -0.00001 -0.00093 -0.00005 -0.00098 3.13163 D83 -3.12201 -0.00001 0.00034 -0.00067 -0.00033 -3.12233 D84 0.00958 -0.00002 -0.00017 -0.00094 -0.00111 0.00847 D85 0.00476 -0.00002 0.00005 -0.00065 -0.00059 0.00416 D86 3.13643 -0.00001 0.00040 -0.00035 0.00004 3.13647 D87 -3.12679 -0.00001 0.00057 -0.00037 0.00019 -3.12660 D88 0.00487 0.00000 0.00091 -0.00008 0.00083 0.00571 D89 -0.00267 0.00002 0.00040 0.00079 0.00119 -0.00148 D90 3.12990 0.00002 0.00026 0.00114 0.00139 3.13129 D91 -3.13434 0.00001 0.00005 0.00050 0.00055 -3.13379 D92 -0.00177 0.00002 -0.00009 0.00084 0.00075 -0.00102 D93 -0.00519 -0.00001 -0.00048 -0.00052 -0.00100 -0.00619 D94 3.12297 0.00004 0.00007 0.00184 0.00191 3.12487 D95 -3.13780 -0.00002 -0.00034 -0.00086 -0.00120 -3.13900 D96 -0.00964 0.00003 0.00021 0.00150 0.00171 -0.00794 D97 -3.10158 0.00007 0.01707 0.00124 0.01832 -3.08326 D98 0.02758 0.00000 0.01836 0.00337 0.02174 0.04932 D99 0.01792 -0.00009 -0.00577 -0.00805 -0.01383 0.00409 D100 -3.13611 -0.00016 -0.00448 -0.00592 -0.01040 3.13668 D101 -3.13050 -0.00015 0.00085 -0.00739 -0.00654 -3.13704 D102 0.02275 -0.00009 -0.00039 -0.00937 -0.00976 0.01299 D103 -3.14023 -0.00001 -0.00441 -0.00543 -0.00984 3.13311 D104 -1.02039 -0.00004 -0.00491 -0.00542 -0.01033 -1.03072 D105 1.02570 -0.00002 -0.00463 -0.00564 -0.01027 1.01543 D106 -3.14062 -0.00002 -0.00064 0.00022 -0.00042 -3.14104 D107 -1.04973 -0.00002 -0.00055 0.00002 -0.00054 -1.05027 D108 1.05206 -0.00002 -0.00056 0.00002 -0.00054 1.05151 D109 1.04827 0.00001 -0.00044 0.00039 -0.00005 1.04822 D110 3.13916 0.00000 -0.00035 0.00019 -0.00017 3.13899 D111 -1.04224 0.00001 -0.00037 0.00019 -0.00017 -1.04242 D112 -1.04922 0.00002 -0.00030 0.00054 0.00024 -1.04898 D113 1.04167 0.00001 -0.00022 0.00034 0.00012 1.04178 D114 -3.13973 0.00001 -0.00023 0.00034 0.00011 -3.13962 Item Value Threshold Converged? Maximum Force 0.001281 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.252394 0.001800 NO RMS Displacement 0.053918 0.001200 NO Predicted change in Energy=-2.882972D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.037541 -0.166502 0.057148 2 6 0 -0.019093 0.029242 1.882931 3 6 0 0.861746 -0.722699 2.671517 4 6 0 0.826546 -0.603213 4.055181 5 6 0 -0.076420 0.261717 4.667744 6 6 0 -0.949982 1.011133 3.889449 7 6 0 -0.922784 0.896697 2.502319 8 1 0 -1.614737 1.483179 1.911284 9 1 0 -1.658230 1.684434 4.357801 10 1 0 -0.099190 0.349447 5.747657 11 1 0 1.509545 -1.190184 4.657844 12 1 0 1.564436 -1.394917 2.193586 13 6 0 -1.476084 0.621446 -0.589104 14 6 0 -2.705421 -0.023859 -0.411905 15 6 0 -3.871878 0.543677 -0.908405 16 6 0 -3.826438 1.761474 -1.581520 17 6 0 -2.609558 2.408782 -1.757000 18 6 0 -1.438054 1.842553 -1.262423 19 1 0 -0.494932 2.352003 -1.411349 20 1 0 -2.566931 3.355489 -2.281977 21 1 0 -4.737768 2.202369 -1.967635 22 1 0 -4.817623 0.033823 -0.769123 23 1 0 -2.749459 -0.969922 0.113255 24 6 0 1.458486 0.860144 -0.476158 25 6 0 2.080133 0.549629 -1.686077 26 6 0 3.135644 1.325898 -2.148923 27 6 0 3.577667 2.416374 -1.406193 28 6 0 2.965297 2.726828 -0.196314 29 6 0 1.910824 1.949518 0.270564 30 1 0 1.449814 2.188423 1.220584 31 1 0 3.313091 3.569502 0.389330 32 1 0 4.403965 3.018625 -1.765240 33 1 0 3.619461 1.073087 -3.084805 34 1 0 1.741420 -0.311427 -2.249158 35 6 0 0.047786 -1.759118 -0.562697 36 6 0 1.145843 -2.629415 -0.342196 37 8 0 0.994751 -3.836294 -0.981339 38 6 0 2.065495 -4.777136 -0.801348 39 6 0 1.705058 -6.033756 -1.567567 40 1 0 2.497295 -6.778198 -1.455360 41 1 0 0.773684 -6.464993 -1.195135 42 1 0 1.582209 -5.821386 -2.631613 43 1 0 2.997618 -4.337780 -1.163559 44 1 0 2.192793 -4.978783 0.264741 45 8 0 2.151739 -2.387576 0.325632 46 1 0 -0.787851 -2.066857 -1.170980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.837119 0.000000 3 C 2.797069 1.401128 0.000000 4 C 4.098478 2.415321 1.389260 0.000000 5 C 4.631841 2.795088 2.415399 1.392366 0.000000 6 C 4.128991 2.420079 2.787811 2.406166 1.389417 7 C 2.833987 1.397419 2.415703 2.778717 2.410103 8 H 2.981492 2.158893 3.402473 3.861243 3.384740 9 H 4.979681 3.398737 3.871449 3.391020 2.149956 10 H 5.715487 3.878796 3.396400 2.151516 1.083710 11 H 4.937725 3.394684 2.140953 1.083616 2.150209 12 H 2.899100 2.152278 1.083544 2.153326 3.399750 13 C 1.824709 2.929929 4.231291 5.326470 5.451873 14 C 2.786430 3.533475 4.766607 5.724098 5.726782 15 C 4.089034 4.785410 6.068504 6.930204 6.751181 16 C 4.618728 5.431291 6.799890 7.682083 7.440779 17 C 4.114651 5.061800 6.439557 7.393266 7.232151 18 C 2.820451 3.898050 5.229290 6.275914 6.286491 19 H 2.963592 4.058808 5.288115 6.353154 6.442036 20 H 4.965803 5.907780 7.274926 8.206497 8.004542 21 H 5.702181 6.466470 7.837877 8.666441 8.338019 22 H 4.929043 5.482636 6.683230 7.452273 7.217372 23 H 2.901034 3.403672 4.432451 5.334892 5.422679 24 C 1.832350 2.904985 3.573423 4.803520 5.401276 25 C 2.779183 4.173172 4.700203 5.988537 6.715999 26 C 4.085615 5.281053 5.709991 6.895238 7.610307 27 C 4.620077 5.427100 5.818739 6.820057 7.408617 28 C 4.123998 4.528445 4.954656 5.808497 6.244027 29 C 2.834127 3.164137 3.742443 4.692060 5.112045 30 H 2.982243 2.694152 3.305399 4.026989 4.233733 31 H 4.979689 5.086033 5.444305 6.085468 6.382402 32 H 5.703665 6.465988 6.799238 7.732590 8.310095 33 H 4.923271 6.245565 6.630617 7.847914 8.626695 34 H 2.871107 4.504400 5.015577 6.377055 7.174717 35 C 1.709017 3.030478 3.492397 4.823627 5.608628 36 C 2.730155 3.657420 3.577533 4.852254 5.912027 37 O 3.932185 4.916736 4.801617 5.987290 7.060683 38 C 5.109556 5.886606 5.472500 6.522461 7.738785 39 C 6.312288 7.185998 6.847505 7.866249 9.038016 40 H 7.214749 7.988594 7.508342 8.443216 9.678678 41 H 6.463831 7.230357 6.923344 7.869503 8.963517 42 H 6.449275 7.561423 7.391810 8.515490 9.645507 43 H 5.258492 6.119847 5.686701 6.774643 8.037983 44 H 5.276955 5.708878 5.067396 5.948082 7.211005 45 O 3.078163 3.602596 3.152629 4.341615 5.553141 46 H 2.408509 3.782987 4.392347 5.662269 6.326064 6 7 8 9 10 6 C 0.000000 7 C 1.392108 0.000000 8 H 2.139595 1.082628 0.000000 9 H 1.083652 2.145745 2.455166 0.000000 10 H 2.148164 3.392640 4.277849 2.478809 0.000000 11 H 3.389026 3.862329 4.944856 4.288152 2.479150 12 H 3.871347 3.396039 4.297706 4.954977 4.294400 13 C 4.526155 3.152587 2.648349 5.063101 6.490328 14 C 4.759666 3.538067 2.976233 5.173487 6.698656 15 C 5.636967 4.522700 3.732023 5.825331 7.653369 16 C 6.226436 5.084956 4.143518 6.323179 8.342842 17 C 6.048967 4.824252 3.911869 6.230610 8.176960 18 C 5.241303 3.915792 3.198872 5.626757 7.291305 19 H 5.486663 4.197353 3.612300 5.923006 7.444341 20 H 6.796840 5.624799 4.689953 6.906867 8.921942 21 H 7.076144 6.019915 5.031558 7.054286 9.191053 22 H 6.133195 5.159133 4.420825 6.244328 8.051810 23 H 4.628428 3.539582 3.246261 5.123725 6.364837 24 C 4.988191 3.813544 3.941162 5.810382 6.436073 25 C 6.362474 5.165330 5.240667 7.196638 7.749188 26 C 7.297490 6.187819 6.251091 8.089946 8.589154 27 C 7.107611 6.151418 6.231979 7.821379 8.304759 28 C 5.913246 5.074364 5.192816 6.572941 7.097451 29 C 4.707559 3.757459 3.916505 5.432672 6.049705 30 H 3.777284 2.990087 3.219613 4.444780 5.125976 31 H 6.080286 5.436106 5.563504 6.634476 7.122084 32 H 8.041784 7.147650 7.217977 8.719054 9.156776 33 H 8.338097 7.202712 7.247476 9.144405 9.610640 34 H 6.831934 5.579793 5.638589 7.693698 8.232475 35 C 5.337737 4.170094 4.404209 6.243384 6.654939 36 C 5.962625 4.980357 5.441728 6.968650 6.892752 37 O 7.141717 6.181750 6.593444 8.125464 7.999783 38 C 8.037459 7.213627 7.752034 9.068342 8.594020 39 C 9.298318 8.455809 8.923439 10.295248 9.874871 40 H 10.056062 9.287852 9.823108 11.075981 10.460808 41 H 9.204156 8.410925 8.861593 10.156892 9.767336 42 H 9.778526 8.818441 9.176876 10.755914 10.541273 43 H 8.350288 7.497197 8.038162 9.403690 8.906471 44 H 7.674284 7.016755 7.678890 8.716764 7.981578 45 O 5.820025 4.997711 5.628799 6.881534 6.477370 46 H 5.925222 4.721651 4.773557 6.737741 7.360728 11 12 13 14 15 11 H 0.000000 12 H 2.473357 0.000000 13 C 6.302892 4.588447 0.000000 14 C 6.695417 5.186527 1.399673 0.000000 15 C 7.934048 6.552404 2.418228 1.388968 0.000000 16 C 8.724371 7.299024 2.794408 2.410827 1.392184 17 C 8.430290 6.891842 2.417295 2.781404 2.406695 18 C 7.275671 5.607152 1.394958 2.411035 2.781350 19 H 7.307539 5.592492 2.152574 3.395565 3.863516 20 H 9.243480 7.724327 3.395697 3.864756 3.390556 21 H 9.717783 8.365047 3.877918 3.392171 2.150115 22 H 8.425154 7.179806 3.397585 2.142972 1.083413 23 H 6.232249 4.808127 2.155747 1.082945 2.143501 24 C 5.528511 3.496293 2.946428 4.257195 5.357217 25 C 6.602866 4.370239 3.722256 4.985371 6.002603 26 C 7.436863 5.359936 4.919078 6.241563 7.159338 27 C 7.352341 5.615821 5.424924 6.813261 7.697435 28 C 6.405079 4.966168 4.930800 6.306330 7.212502 29 C 5.409896 3.873403 3.738175 5.066527 6.066795 30 H 4.820094 3.714862 3.780380 4.982488 5.963069 31 H 6.642860 5.564045 5.708289 7.055260 7.903386 32 H 8.206567 6.573781 6.457921 7.850578 8.680386 33 H 8.338030 6.178640 5.691843 6.953547 7.819025 34 H 6.966538 4.576380 3.738765 4.820019 5.834204 35 C 5.451098 3.167012 2.826652 3.257915 4.559183 36 C 5.215751 2.851209 4.183725 4.650378 5.963776 37 O 6.250384 4.045369 5.111783 5.343238 6.547790 38 C 6.555767 4.545338 6.460071 6.745884 7.973388 39 C 7.890130 5.973681 7.441019 7.543656 8.648661 40 H 8.341032 6.569988 8.443510 8.589421 9.719845 41 H 7.913436 6.149340 7.459648 7.362461 8.413377 42 H 8.636521 6.548014 7.418563 7.544680 8.557484 43 H 6.783101 4.688803 6.703576 7.190240 8.431115 44 H 5.841204 4.118176 6.749242 7.000116 8.285775 45 O 4.540288 2.195347 4.801256 5.451891 6.811685 46 H 6.326276 4.159935 2.835351 2.902949 4.049081 16 17 18 19 20 16 C 0.000000 17 C 1.389460 0.000000 18 C 2.410970 1.391993 0.000000 19 H 3.387715 2.143441 1.082218 0.000000 20 H 2.148926 1.083362 2.145421 2.461332 0.000000 21 H 1.083512 2.148547 3.393363 4.281764 2.478110 22 H 2.151095 3.389968 3.864755 4.946925 4.288100 23 H 3.390084 3.864333 3.394450 4.294473 4.947690 24 C 5.473997 4.537380 3.158051 2.629842 5.068700 25 C 6.030512 5.045263 3.772105 3.155153 5.461058 26 C 6.998733 5.859487 4.687379 3.844215 6.054445 27 C 7.435079 6.197167 5.050484 4.073111 6.277342 28 C 6.998454 5.797922 4.616062 3.686461 5.945650 29 C 6.031728 4.975519 3.684626 2.962852 5.342519 30 H 5.989399 5.039153 3.824229 3.276564 5.455660 31 H 7.624046 6.405605 5.318272 4.384722 6.461915 32 H 8.327887 7.039991 5.980397 4.956694 6.998134 33 H 7.627264 6.507520 5.430618 4.622154 6.642691 34 H 5.978603 5.154878 3.965139 3.577297 5.657671 35 C 5.333121 5.085197 3.958455 4.232738 5.995989 36 C 6.748289 6.441128 5.246126 5.352546 7.305239 37 O 7.412090 7.252150 6.184404 6.379584 8.130128 38 C 8.836117 8.625939 7.503848 7.599508 9.475824 39 C 9.558412 9.483050 8.485782 8.670946 10.340125 40 H 10.626923 10.515300 9.478478 9.608118 11.358754 41 H 9.433195 9.513459 8.597187 8.910418 10.429900 42 H 9.373149 9.277474 8.350606 8.521024 10.077333 43 H 9.162059 8.792536 7.607987 7.550662 9.560411 44 H 9.223387 9.040250 7.876922 7.985835 9.929796 45 O 7.522662 7.071942 5.770834 5.699613 7.877073 46 H 4.904862 4.867585 3.964166 4.435076 5.813887 21 22 23 24 25 21 H 0.000000 22 H 2.478992 0.000000 23 H 4.283329 2.462396 0.000000 24 C 6.513037 6.337048 4.626376 0.000000 25 C 7.021012 6.977528 5.373229 1.395266 0.000000 26 C 7.924121 8.174825 6.709894 2.414109 1.389577 27 C 8.337115 8.750045 7.335410 2.788860 2.409498 28 C 7.921480 8.255557 6.813240 2.415222 2.782644 29 C 7.019776 7.072682 5.501465 1.396044 2.411804 30 H 6.960684 6.919682 5.369843 2.154840 3.395825 31 H 8.499451 8.941562 7.578727 3.395474 3.866152 32 H 9.180333 9.743663 8.402900 3.872546 3.391519 33 H 8.506858 8.810609 7.413813 3.394141 2.144756 34 H 6.955452 6.732811 5.116894 2.143866 1.083146 35 C 6.369361 5.189360 2.984011 2.976256 3.274558 36 C 7.784926 6.545077 4.258489 3.506097 3.575644 37 O 8.384510 6.986167 4.840799 4.746240 4.572858 38 C 9.816217 8.397838 6.206059 5.679185 5.399758 39 C 10.464407 8.944182 6.950561 6.984113 6.595125 40 H 11.543793 10.019110 7.982797 7.770601 7.343317 41 H 10.300293 8.583636 6.657344 7.392126 7.152116 42 H 10.235410 8.871876 7.059345 7.021691 6.460015 43 H 10.161510 8.963508 6.782449 5.464418 5.000157 44 H 10.226687 8.679921 6.365514 5.931375 5.863593 45 O 8.590226 7.458798 5.106524 3.416308 3.560797 46 H 5.870503 4.562171 2.588519 3.754484 3.916204 26 27 28 29 30 26 C 0.000000 27 C 1.391463 0.000000 28 C 2.409213 1.391110 0.000000 29 C 2.782625 2.409944 1.390719 0.000000 30 H 3.865171 3.388167 2.143401 1.082656 0.000000 31 H 3.392340 2.150257 1.083530 2.145881 2.463770 32 H 2.149692 1.083693 2.148591 3.391643 4.281517 33 H 1.083451 2.150326 3.392074 3.866014 4.948506 34 H 2.152845 3.394597 3.865623 3.389627 4.286420 35 C 4.644168 5.532294 5.363750 4.233109 4.552895 36 C 4.782057 5.701389 5.658713 4.682659 5.074075 37 O 5.709194 6.778481 6.897383 5.990164 6.430612 38 C 6.340994 7.375574 7.581899 6.813281 7.279168 39 C 7.519910 8.656639 8.956359 8.194737 8.685802 40 H 8.158731 9.257958 9.599466 8.916041 9.415848 41 H 8.196740 9.315876 9.502126 8.616574 9.009687 42 H 7.330063 8.564123 8.995309 8.301660 8.888981 43 H 5.750412 6.783356 7.130589 6.539720 7.118368 44 H 6.816432 7.707025 7.757949 6.934039 7.268734 45 O 4.569615 5.301927 5.204944 4.344129 4.715231 46 H 5.278349 6.261983 6.165672 5.048976 5.369742 31 32 33 34 35 31 H 0.000000 32 H 2.477023 0.000000 33 H 4.289004 2.478268 0.000000 34 H 4.949079 4.290987 2.478351 0.000000 35 C 6.321610 6.576415 5.209537 2.794343 0.000000 36 C 6.607470 6.673886 5.229647 3.060112 1.418367 37 O 7.880307 7.695918 5.951108 3.819629 2.320919 38 C 8.522944 8.195817 6.469475 4.705714 3.638206 39 C 9.931655 9.448215 7.514930 5.762893 4.693489 40 H 10.542452 9.985447 8.096730 6.559008 5.655803 41 H 10.471399 10.170692 8.275987 6.317741 4.803349 42 H 10.015529 9.319802 7.203440 5.525511 4.810082 43 H 8.064496 7.513755 5.775410 4.355235 3.963841 44 H 8.622283 8.542168 7.062575 5.320492 3.956255 45 O 6.069562 6.218624 5.075577 3.332912 2.368693 46 H 7.142887 7.291791 5.739893 3.262087 1.078425 36 37 38 39 40 36 C 0.000000 37 O 1.374006 0.000000 38 C 2.381027 1.436689 0.000000 39 C 3.661119 2.382653 1.515289 0.000000 40 H 4.503106 3.337234 2.149054 1.092897 0.000000 41 H 3.946856 2.646628 2.161644 1.091847 1.771059 42 H 3.952281 2.647470 2.161919 1.091965 1.771000 43 H 2.649947 2.072720 1.092284 2.170315 2.508209 44 H 2.642727 2.072028 1.092433 2.169840 2.507860 45 O 1.231384 2.268387 2.643392 4.132596 4.750674 46 H 2.177734 2.518837 3.952699 4.701931 5.750634 41 42 43 44 45 41 H 0.000000 42 H 1.769580 0.000000 43 H 3.077648 2.521835 0.000000 44 H 2.520700 3.077606 1.760304 0.000000 45 O 4.564767 4.567353 2.595476 2.592247 0.000000 46 H 4.667180 4.674090 4.414399 4.407362 3.314196 46 46 H 0.000000 Stoichiometry C22H21O2P Framework group C1[X(C22H21O2P)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.216504 0.035129 -0.199873 2 6 0 -0.682865 -1.657823 0.339967 3 6 0 0.284769 -2.461701 0.956917 4 6 0 -0.040243 -3.751058 1.359371 5 6 0 -1.323347 -4.252730 1.157743 6 6 0 -2.286679 -3.458109 0.548607 7 6 0 -1.969495 -2.165435 0.140742 8 1 0 -2.730282 -1.562092 -0.338072 9 1 0 -3.286947 -3.841434 0.384813 10 1 0 -1.569936 -5.259727 1.473302 11 1 0 0.714692 -4.367048 1.833557 12 1 0 1.282726 -2.069897 1.113886 13 6 0 -1.556503 0.609594 -1.297121 14 6 0 -1.657744 0.069396 -2.584374 15 6 0 -2.656923 0.500168 -3.447686 16 6 0 -3.567994 1.469036 -3.036080 17 6 0 -3.475023 2.006091 -1.757985 18 6 0 -2.474110 1.578317 -0.890328 19 1 0 -2.406727 2.008886 0.100261 20 1 0 -4.179331 2.762096 -1.432289 21 1 0 -4.346769 1.803226 -3.711228 22 1 0 -2.723858 0.078229 -4.443312 23 1 0 -0.954725 -0.686845 -2.910921 24 6 0 -0.289074 1.045902 1.326750 25 6 0 0.469480 2.215708 1.380747 26 6 0 0.413894 3.033531 2.502799 27 6 0 -0.398601 2.687986 3.578261 28 6 0 -1.152397 1.519721 3.532077 29 6 0 -1.096001 0.697961 2.411529 30 1 0 -1.673711 -0.217422 2.389826 31 1 0 -1.778848 1.242602 4.371603 32 1 0 -0.437981 3.323649 4.455057 33 1 0 1.012867 3.935537 2.541306 34 1 0 1.112788 2.468014 0.546660 35 6 0 1.233307 0.205320 -1.088592 36 6 0 2.495968 -0.054287 -0.496937 37 8 0 3.539328 0.209704 -1.351104 38 6 0 4.854081 -0.034505 -0.825880 39 6 0 5.852498 0.302847 -1.914667 40 1 0 6.869426 0.129326 -1.553874 41 1 0 5.691420 -0.317580 -2.798553 42 1 0 5.768095 1.350176 -2.211930 43 1 0 5.007124 0.578474 0.065141 44 1 0 4.931328 -1.080214 -0.519392 45 8 0 2.700992 -0.460430 0.647318 46 1 0 1.161664 0.565345 -2.102619 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2096669 0.1568552 0.1541010 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 859 symmetry adapted cartesian basis functions of A symmetry. There are 809 symmetry adapted basis functions of A symmetry. 809 basis functions, 1232 primitive gaussians, 859 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2270.2393878799 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.26D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 9.94D-07 NBFU= 803 Initial guess from the checkpoint file: "/scratch/webmo-13362/124567/Gau-8359.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999823 -0.017876 0.001030 0.005790 Ang= -2.16 deg. ExpMin= 3.48D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1343.09696179 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000422782 0.000143210 0.000317442 2 6 0.000158858 -0.000114306 0.000111457 3 6 -0.000021390 0.000025264 0.000004442 4 6 0.000053639 0.000067798 0.000232210 5 6 0.000143989 -0.000106366 -0.000032666 6 6 -0.000221694 0.000052981 -0.000057388 7 6 -0.000127628 0.000026598 -0.000189466 8 1 0.000124909 -0.000048008 -0.000196996 9 1 0.000033249 0.000033936 0.000006809 10 1 0.000013157 -0.000014037 0.000019340 11 1 0.000008264 -0.000019727 -0.000013816 12 1 -0.000127751 0.000099849 0.000012836 13 6 -0.000203359 0.000085164 0.000131006 14 6 -0.000030111 0.000087506 -0.000048954 15 6 -0.000080161 -0.000200711 0.000101498 16 6 -0.000010425 -0.000012906 -0.000017637 17 6 -0.000033763 -0.000009153 0.000037137 18 6 0.000150713 0.000245588 -0.000242592 19 1 -0.000043105 -0.000069866 0.000091108 20 1 0.000031403 0.000006489 -0.000004244 21 1 -0.000007234 0.000008611 -0.000023828 22 1 -0.000000446 0.000023013 0.000029106 23 1 -0.000043250 -0.000061957 -0.000022696 24 6 -0.000346969 -0.000170028 -0.000115722 25 6 0.000195044 -0.000059150 -0.000026692 26 6 0.000028333 -0.000037805 -0.000015946 27 6 0.000067204 0.000095017 -0.000080824 28 6 0.000035481 0.000012308 0.000081808 29 6 0.000037732 0.000147289 0.000038119 30 1 0.000007334 0.000006786 0.000112929 31 1 -0.000014333 -0.000025409 0.000020837 32 1 0.000019817 -0.000023223 -0.000007156 33 1 -0.000015787 0.000017802 -0.000007938 34 1 0.000015544 -0.000006683 -0.000056419 35 6 0.000309261 -0.000562057 -0.000163402 36 6 -0.001602504 -0.000515361 -0.000769516 37 8 0.000252206 0.000398197 0.000194093 38 6 -0.000160586 -0.000082918 0.000093297 39 6 -0.000004904 0.000041003 -0.000061480 40 1 0.000000472 0.000013297 0.000011604 41 1 -0.000027267 -0.000003131 0.000008890 42 1 -0.000011622 -0.000010789 0.000000157 43 1 0.000039710 0.000020585 -0.000025578 44 1 0.000037434 -0.000016872 -0.000018115 45 8 0.001072842 0.000367806 0.000536622 46 1 -0.000125089 0.000144366 0.000006324 ------------------------------------------------------------------- Cartesian Forces: Max 0.001602504 RMS 0.000225406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001240682 RMS 0.000148223 Search for a local minimum. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 DE= -1.48D-05 DEPred=-2.88D-05 R= 5.14D-01 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 2.1507D+00 6.5762D-01 Trust test= 5.14D-01 RLast= 2.19D-01 DXMaxT set to 1.28D+00 ITU= 1 1 0 1 0 1 1 1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00095 0.00322 0.00462 0.01231 0.01343 Eigenvalues --- 0.01541 0.01633 0.01879 0.02154 0.02194 Eigenvalues --- 0.02214 0.02619 0.02806 0.02817 0.02823 Eigenvalues --- 0.02828 0.02830 0.02832 0.02839 0.02842 Eigenvalues --- 0.02846 0.02855 0.02856 0.02858 0.02859 Eigenvalues --- 0.02860 0.02861 0.02862 0.02864 0.02866 Eigenvalues --- 0.02867 0.02868 0.02871 0.02887 0.02928 Eigenvalues --- 0.03049 0.05303 0.05504 0.05603 0.05622 Eigenvalues --- 0.06800 0.07386 0.07610 0.09289 0.11333 Eigenvalues --- 0.13668 0.15725 0.15855 0.15991 0.15992 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16007 0.16012 Eigenvalues --- 0.16018 0.16023 0.16033 0.16161 0.16240 Eigenvalues --- 0.16927 0.18603 0.21529 0.21977 0.21993 Eigenvalues --- 0.22008 0.22012 0.22070 0.22111 0.22587 Eigenvalues --- 0.23553 0.23671 0.23781 0.24233 0.25120 Eigenvalues --- 0.25675 0.25780 0.26082 0.26491 0.27191 Eigenvalues --- 0.28024 0.29124 0.30892 0.31767 0.31939 Eigenvalues --- 0.32122 0.32145 0.32358 0.33157 0.33211 Eigenvalues --- 0.33220 0.33234 0.33249 0.33257 0.33264 Eigenvalues --- 0.33273 0.33282 0.33312 0.33325 0.33430 Eigenvalues --- 0.33457 0.33514 0.33767 0.35777 0.41091 Eigenvalues --- 0.43693 0.50107 0.50408 0.50549 0.50652 Eigenvalues --- 0.50810 0.50962 0.51378 0.54605 0.55990 Eigenvalues --- 0.56113 0.56271 0.56550 0.56650 0.56698 Eigenvalues --- 0.56743 0.56761 0.56921 0.57028 0.57085 Eigenvalues --- 0.58716 0.99272 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-7.89278626D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.82888 0.40165 -0.23552 -0.11763 0.12262 Iteration 1 RMS(Cart)= 0.00472935 RMS(Int)= 0.00000835 Iteration 2 RMS(Cart)= 0.00000699 RMS(Int)= 0.00000771 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.47165 -0.00010 0.00005 -0.00051 -0.00046 3.47119 R2 3.44820 0.00026 -0.00001 0.00077 0.00076 3.44896 R3 3.46264 0.00001 -0.00022 0.00016 -0.00006 3.46258 R4 3.22957 0.00025 0.00018 0.00030 0.00048 3.23005 R5 2.64775 -0.00008 0.00019 -0.00032 -0.00013 2.64761 R6 2.64074 -0.00020 -0.00008 -0.00019 -0.00027 2.64047 R7 2.62532 0.00013 -0.00003 0.00017 0.00015 2.62547 R8 2.04760 -0.00015 0.00008 -0.00034 -0.00026 2.04734 R9 2.63119 -0.00002 0.00013 -0.00015 -0.00002 2.63117 R10 2.04774 0.00001 0.00000 0.00002 0.00002 2.04776 R11 2.62562 0.00023 -0.00003 0.00038 0.00035 2.62596 R12 2.04791 0.00002 0.00001 0.00001 0.00002 2.04793 R13 2.63070 0.00003 0.00009 -0.00006 0.00003 2.63073 R14 2.04781 0.00000 0.00000 -0.00001 -0.00001 2.04780 R15 2.04587 0.00000 0.00008 -0.00010 -0.00002 2.04585 R16 2.64500 0.00011 0.00007 0.00011 0.00017 2.64517 R17 2.63609 0.00013 0.00001 0.00015 0.00017 2.63626 R18 2.62477 -0.00008 -0.00003 -0.00008 -0.00011 2.62466 R19 2.04647 0.00005 0.00002 0.00008 0.00010 2.04657 R20 2.63085 0.00008 0.00004 0.00006 0.00010 2.63095 R21 2.04735 0.00000 0.00000 -0.00001 -0.00001 2.04734 R22 2.62570 0.00013 0.00002 0.00013 0.00015 2.62585 R23 2.04754 0.00002 0.00000 0.00003 0.00003 2.04757 R24 2.63049 0.00005 0.00004 0.00003 0.00007 2.63056 R25 2.04726 0.00001 0.00001 0.00000 0.00000 2.04726 R26 2.04510 -0.00009 -0.00002 -0.00017 -0.00019 2.04491 R27 2.63667 0.00021 0.00016 0.00010 0.00025 2.63693 R28 2.63814 0.00024 0.00018 0.00016 0.00035 2.63849 R29 2.62592 0.00008 -0.00001 0.00010 0.00009 2.62601 R30 2.04685 0.00003 0.00000 0.00003 0.00003 2.04688 R31 2.62948 0.00007 0.00004 0.00006 0.00010 2.62958 R32 2.04743 -0.00001 0.00000 -0.00002 -0.00002 2.04740 R33 2.62882 0.00009 -0.00002 0.00010 0.00008 2.62890 R34 2.04788 0.00000 0.00000 0.00000 0.00001 2.04789 R35 2.62808 0.00003 0.00007 0.00000 0.00007 2.62815 R36 2.04758 -0.00001 0.00000 -0.00003 -0.00003 2.04754 R37 2.04592 0.00010 -0.00005 0.00024 0.00019 2.04611 R38 2.68033 -0.00043 -0.00031 -0.00056 -0.00088 2.67945 R39 2.03793 0.00005 0.00005 0.00007 0.00012 2.03805 R40 2.59649 -0.00043 -0.00026 -0.00052 -0.00078 2.59571 R41 2.32698 0.00124 0.00041 0.00077 0.00118 2.32816 R42 2.71495 -0.00006 -0.00009 -0.00004 -0.00014 2.71481 R43 2.86348 -0.00001 0.00000 0.00001 0.00001 2.86349 R44 2.06412 0.00006 -0.00003 0.00016 0.00012 2.06424 R45 2.06440 -0.00001 0.00005 -0.00010 -0.00005 2.06435 R46 2.06528 -0.00001 -0.00001 -0.00001 -0.00001 2.06526 R47 2.06329 0.00002 0.00002 0.00002 0.00004 2.06333 R48 2.06351 0.00000 0.00001 -0.00001 0.00000 2.06351 A1 1.85501 -0.00029 -0.00071 -0.00112 -0.00183 1.85317 A2 1.82705 -0.00013 0.00019 -0.00018 0.00002 1.82707 A3 2.04871 0.00035 0.00130 -0.00030 0.00099 2.04970 A4 1.87365 0.00025 0.00031 0.00046 0.00078 1.87443 A5 1.85348 -0.00022 -0.00063 -0.00040 -0.00103 1.85244 A6 1.99535 0.00003 -0.00054 0.00144 0.00091 1.99626 A7 2.07463 0.00073 0.00015 0.00159 0.00174 2.07637 A8 2.12537 -0.00087 -0.00024 -0.00187 -0.00210 2.12326 A9 2.08314 0.00014 0.00008 0.00028 0.00036 2.08351 A10 2.09263 -0.00002 -0.00014 0.00009 -0.00005 2.09258 A11 2.08563 -0.00005 -0.00012 -0.00013 -0.00024 2.08539 A12 2.10493 0.00007 0.00025 0.00004 0.00029 2.10522 A13 2.10369 -0.00008 0.00007 -0.00033 -0.00026 2.10343 A14 2.08445 0.00002 -0.00009 0.00008 -0.00002 2.08443 A15 2.09505 0.00007 0.00002 0.00026 0.00028 2.09533 A16 2.09019 0.00005 0.00001 0.00025 0.00027 2.09046 A17 2.09707 -0.00005 0.00000 -0.00027 -0.00026 2.09681 A18 2.09592 0.00000 -0.00002 0.00001 0.00000 2.09592 A19 2.09617 -0.00008 -0.00005 -0.00015 -0.00019 2.09598 A20 2.09896 0.00003 0.00005 0.00003 0.00008 2.09904 A21 2.08805 0.00005 0.00000 0.00012 0.00012 2.08817 A22 2.10054 0.00000 0.00002 -0.00014 -0.00012 2.10042 A23 2.10322 -0.00023 -0.00009 -0.00079 -0.00088 2.10234 A24 2.07940 0.00024 0.00007 0.00093 0.00101 2.08041 A25 2.07675 -0.00021 -0.00001 -0.00036 -0.00037 2.07638 A26 2.12509 0.00019 -0.00002 0.00036 0.00034 2.12542 A27 2.08132 0.00002 0.00003 0.00000 0.00003 2.08135 A28 2.09898 0.00010 0.00009 0.00022 0.00031 2.09928 A29 2.09425 0.00000 0.00004 0.00004 0.00008 2.09433 A30 2.08996 -0.00010 -0.00013 -0.00026 -0.00039 2.08957 A31 2.09768 -0.00009 -0.00012 -0.00022 -0.00034 2.09734 A32 2.08845 0.00005 0.00007 0.00009 0.00017 2.08862 A33 2.09705 0.00005 0.00004 0.00013 0.00017 2.09722 A34 2.09112 0.00005 0.00005 0.00008 0.00013 2.09125 A35 2.09530 -0.00002 -0.00002 -0.00005 -0.00007 2.09523 A36 2.09676 -0.00003 -0.00003 -0.00003 -0.00006 2.09670 A37 2.09751 0.00005 0.00007 0.00012 0.00018 2.09769 A38 2.09759 0.00000 -0.00001 0.00006 0.00005 2.09764 A39 2.08808 -0.00005 -0.00006 -0.00018 -0.00023 2.08785 A40 2.09975 -0.00012 -0.00012 -0.00019 -0.00031 2.09945 A41 2.09701 -0.00001 -0.00008 -0.00014 -0.00022 2.09679 A42 2.08639 0.00014 0.00019 0.00033 0.00053 2.08692 A43 2.06372 0.00033 0.00038 0.00067 0.00105 2.06477 A44 2.13270 -0.00022 -0.00015 -0.00058 -0.00073 2.13197 A45 2.08648 -0.00011 -0.00023 -0.00005 -0.00029 2.08620 A46 2.09779 0.00000 0.00010 -0.00007 0.00003 2.09782 A47 2.08104 0.00005 0.00009 0.00012 0.00022 2.08126 A48 2.10420 -0.00005 -0.00019 -0.00004 -0.00023 2.10397 A49 2.09590 0.00006 0.00007 0.00011 0.00018 2.09609 A50 2.09043 -0.00002 -0.00002 -0.00004 -0.00007 2.09036 A51 2.09680 -0.00003 -0.00005 -0.00007 -0.00012 2.09668 A52 2.09358 -0.00003 -0.00008 -0.00006 -0.00014 2.09345 A53 2.09543 -0.00001 0.00001 -0.00004 -0.00003 2.09539 A54 2.09414 0.00003 0.00007 0.00009 0.00016 2.09430 A55 2.09556 0.00002 0.00003 -0.00002 0.00002 2.09558 A56 2.09711 0.00002 0.00001 0.00014 0.00015 2.09725 A57 2.09048 -0.00004 -0.00004 -0.00012 -0.00016 2.09032 A58 2.09700 0.00005 0.00011 0.00008 0.00019 2.09719 A59 2.09853 0.00000 0.00006 -0.00001 0.00005 2.09858 A60 2.08760 -0.00005 -0.00017 -0.00007 -0.00025 2.08736 A61 2.11771 0.00015 0.00058 -0.00104 -0.00039 2.11732 A62 2.05540 -0.00026 -0.00060 -0.00031 -0.00085 2.05455 A63 2.10886 0.00011 0.00008 0.00115 0.00129 2.11015 A64 1.96223 -0.00003 -0.00017 0.00048 0.00031 1.96254 A65 2.20957 -0.00006 0.00019 -0.00088 -0.00068 2.20889 A66 2.11135 0.00009 -0.00005 0.00040 0.00036 2.11171 A67 2.02081 0.00036 0.00038 0.00066 0.00104 2.02186 A68 1.87806 -0.00011 -0.00013 -0.00021 -0.00034 1.87771 A69 1.90821 0.00002 0.00008 -0.00027 -0.00019 1.90802 A70 1.90708 0.00007 0.00013 0.00040 0.00053 1.90761 A71 1.94860 0.00000 -0.00003 -0.00014 -0.00017 1.94843 A72 1.94777 0.00003 -0.00002 0.00025 0.00023 1.94800 A73 1.87383 -0.00001 -0.00002 -0.00002 -0.00004 1.87379 A74 1.91829 -0.00003 -0.00006 -0.00007 -0.00013 1.91816 A75 1.93688 0.00000 0.00004 -0.00011 -0.00006 1.93682 A76 1.93714 0.00002 -0.00002 0.00012 0.00011 1.93725 A77 1.89052 0.00001 0.00002 0.00004 0.00006 1.89058 A78 1.89028 0.00000 0.00002 0.00003 0.00005 1.89032 A79 1.88939 -0.00001 0.00000 -0.00002 -0.00001 1.88937 D1 2.90501 -0.00011 0.00340 -0.00510 -0.00171 2.90331 D2 -0.22658 -0.00012 0.00416 -0.00566 -0.00150 -0.22808 D3 -1.39833 -0.00001 0.00354 -0.00513 -0.00158 -1.39991 D4 1.75326 -0.00002 0.00431 -0.00568 -0.00137 1.75189 D5 0.83520 0.00017 0.00395 -0.00356 0.00038 0.83558 D6 -2.29639 0.00016 0.00472 -0.00412 0.00059 -2.29580 D7 -1.28133 -0.00011 0.00040 -0.00021 0.00019 -1.28113 D8 1.86886 -0.00010 0.00034 0.00036 0.00070 1.86956 D9 3.05429 0.00006 0.00037 0.00030 0.00066 3.05495 D10 -0.07870 0.00007 0.00031 0.00086 0.00117 -0.07754 D11 0.91287 0.00001 0.00118 -0.00143 -0.00026 0.91262 D12 -2.22012 0.00002 0.00112 -0.00087 0.00025 -2.21987 D13 2.72505 0.00020 0.00268 -0.00209 0.00059 2.72564 D14 -0.44245 0.00025 0.00266 -0.00061 0.00205 -0.44040 D15 -1.59153 -0.00008 0.00210 -0.00324 -0.00114 -1.59267 D16 1.52416 -0.00003 0.00208 -0.00177 0.00031 1.52447 D17 0.45946 -0.00017 0.00121 -0.00258 -0.00137 0.45809 D18 -2.70803 -0.00012 0.00119 -0.00111 0.00008 -2.70795 D19 -1.15773 -0.00022 -0.00216 0.00001 -0.00214 -1.15987 D20 2.03650 -0.00020 -0.00769 0.00431 -0.00338 2.03311 D21 3.05482 0.00010 -0.00156 0.00194 0.00038 3.05521 D22 -0.03413 0.00013 -0.00709 0.00624 -0.00087 -0.03500 D23 0.99232 -0.00007 -0.00123 0.00081 -0.00041 0.99191 D24 -2.09664 -0.00005 -0.00676 0.00511 -0.00166 -2.09830 D25 -3.12837 -0.00002 0.00020 -0.00060 -0.00040 -3.12877 D26 0.01135 -0.00001 -0.00080 0.00096 0.00016 0.01151 D27 0.00348 -0.00002 -0.00055 -0.00007 -0.00062 0.00286 D28 -3.13999 0.00000 -0.00154 0.00149 -0.00006 -3.14005 D29 3.12931 0.00001 -0.00025 0.00009 -0.00016 3.12915 D30 -0.00520 -0.00002 -0.00064 -0.00021 -0.00085 -0.00605 D31 -0.00224 -0.00001 0.00052 -0.00048 0.00004 -0.00220 D32 -3.13675 -0.00003 0.00013 -0.00078 -0.00065 -3.13740 D33 -0.00265 0.00002 0.00023 0.00048 0.00071 -0.00194 D34 3.13896 0.00001 0.00006 0.00023 0.00029 3.13926 D35 3.14084 0.00001 0.00125 -0.00110 0.00014 3.14099 D36 -0.00073 0.00000 0.00108 -0.00135 -0.00027 -0.00101 D37 0.00054 -0.00001 0.00011 -0.00032 -0.00021 0.00033 D38 3.14063 -0.00001 -0.00003 -0.00026 -0.00029 3.14034 D39 -3.14107 0.00001 0.00028 -0.00007 0.00021 -3.14086 D40 -0.00098 0.00001 0.00014 -0.00001 0.00013 -0.00085 D41 0.00072 -0.00001 -0.00015 -0.00023 -0.00038 0.00034 D42 3.13817 0.00003 0.00015 0.00058 0.00073 3.13890 D43 -3.13938 -0.00002 -0.00001 -0.00029 -0.00030 -3.13967 D44 -0.00192 0.00003 0.00029 0.00052 0.00081 -0.00112 D45 0.00015 0.00002 -0.00017 0.00063 0.00046 0.00061 D46 3.13475 0.00005 0.00021 0.00092 0.00113 3.13588 D47 -3.13733 -0.00002 -0.00046 -0.00017 -0.00064 -3.13797 D48 -0.00273 0.00000 -0.00008 0.00012 0.00003 -0.00269 D49 -3.12696 0.00000 0.00010 0.00008 0.00018 -3.12679 D50 0.01360 -0.00001 -0.00004 -0.00007 -0.00011 0.01349 D51 0.00625 -0.00001 0.00015 -0.00046 -0.00031 0.00594 D52 -3.13637 -0.00002 0.00001 -0.00062 -0.00060 -3.13697 D53 3.12813 0.00000 -0.00030 -0.00004 -0.00035 3.12779 D54 -0.00400 -0.00003 -0.00024 -0.00088 -0.00111 -0.00512 D55 -0.00484 0.00001 -0.00036 0.00053 0.00016 -0.00467 D56 -3.13698 -0.00002 -0.00030 -0.00031 -0.00061 -3.13758 D57 -0.00432 0.00001 0.00013 0.00028 0.00041 -0.00391 D58 3.13738 0.00002 0.00009 0.00033 0.00042 3.13780 D59 3.13829 0.00002 0.00027 0.00044 0.00070 3.13900 D60 -0.00320 0.00002 0.00023 0.00049 0.00072 -0.00248 D61 0.00092 -0.00001 -0.00020 -0.00015 -0.00036 0.00056 D62 -3.14123 -0.00001 -0.00016 -0.00007 -0.00024 -3.14147 D63 -3.14078 -0.00001 -0.00017 -0.00020 -0.00037 -3.14115 D64 0.00025 -0.00001 -0.00013 -0.00012 -0.00025 0.00000 D65 0.00050 0.00001 -0.00001 0.00021 0.00020 0.00070 D66 3.13899 0.00001 0.00003 0.00015 0.00018 3.13917 D67 -3.14054 0.00000 -0.00005 0.00013 0.00009 -3.14045 D68 -0.00204 0.00000 -0.00001 0.00007 0.00006 -0.00198 D69 0.00150 -0.00001 0.00029 -0.00040 -0.00011 0.00139 D70 3.13369 0.00002 0.00023 0.00042 0.00065 3.13434 D71 -3.13701 -0.00001 0.00025 -0.00034 -0.00009 -3.13710 D72 -0.00482 0.00002 0.00019 0.00049 0.00067 -0.00414 D73 3.10797 0.00002 0.00010 0.00035 0.00045 3.10841 D74 -0.05181 0.00004 0.00004 0.00119 0.00123 -0.05058 D75 -0.00843 -0.00003 0.00012 -0.00108 -0.00096 -0.00939 D76 3.11497 -0.00001 0.00006 -0.00024 -0.00018 3.11479 D77 -3.10426 -0.00005 -0.00015 -0.00100 -0.00115 -3.10541 D78 0.04793 -0.00001 -0.00008 -0.00031 -0.00040 0.04754 D79 0.01111 0.00001 -0.00017 0.00050 0.00034 0.01145 D80 -3.11988 0.00005 -0.00010 0.00119 0.00109 -3.11879 D81 0.00082 0.00003 -0.00002 0.00079 0.00077 0.00160 D82 3.13163 0.00003 0.00010 0.00072 0.00082 3.13245 D83 -3.12233 0.00000 0.00004 -0.00007 -0.00003 -3.12236 D84 0.00847 0.00000 0.00016 -0.00014 0.00002 0.00849 D85 0.00416 0.00001 -0.00004 0.00009 0.00005 0.00422 D86 3.13647 -0.00002 -0.00008 -0.00047 -0.00055 3.13592 D87 -3.12660 0.00000 -0.00016 0.00016 0.00000 -3.12660 D88 0.00571 -0.00002 -0.00020 -0.00040 -0.00060 0.00511 D89 -0.00148 -0.00003 -0.00001 -0.00067 -0.00068 -0.00216 D90 3.13129 -0.00003 -0.00004 -0.00053 -0.00057 3.13072 D91 -3.13379 0.00000 0.00003 -0.00011 -0.00008 -3.13387 D92 -0.00102 0.00000 0.00000 0.00003 0.00003 -0.00099 D93 -0.00619 0.00002 0.00011 0.00037 0.00048 -0.00571 D94 3.12487 -0.00002 0.00004 -0.00032 -0.00027 3.12460 D95 -3.13900 0.00002 0.00014 0.00023 0.00037 -3.13862 D96 -0.00794 -0.00002 0.00007 -0.00045 -0.00038 -0.00831 D97 -3.08326 0.00009 0.00014 0.00049 0.00065 -3.08261 D98 0.04932 -0.00011 -0.00188 0.00072 -0.00115 0.04818 D99 0.00409 0.00006 0.00587 -0.00399 0.00187 0.00596 D100 3.13668 -0.00015 0.00385 -0.00376 0.00008 3.13675 D101 -3.13704 -0.00009 -0.00011 -0.00171 -0.00182 -3.13886 D102 0.01299 0.00010 0.00178 -0.00191 -0.00013 0.01285 D103 3.13311 0.00005 0.00209 -0.00077 0.00132 3.13443 D104 -1.03072 -0.00001 0.00203 -0.00123 0.00080 -1.02993 D105 1.01543 0.00003 0.00212 -0.00118 0.00094 1.01637 D106 -3.14104 -0.00003 0.00000 -0.00037 -0.00037 -3.14141 D107 -1.05027 -0.00003 0.00001 -0.00043 -0.00042 -1.05069 D108 1.05151 -0.00003 0.00003 -0.00044 -0.00041 1.05111 D109 1.04822 0.00002 0.00000 0.00019 0.00019 1.04841 D110 3.13899 0.00001 0.00001 0.00012 0.00014 3.13912 D111 -1.04242 0.00002 0.00004 0.00011 0.00015 -1.04227 D112 -1.04898 0.00001 0.00006 0.00013 0.00020 -1.04879 D113 1.04178 0.00001 0.00007 0.00007 0.00015 1.04193 D114 -3.13962 0.00001 0.00010 0.00006 0.00016 -3.13946 Item Value Threshold Converged? Maximum Force 0.001241 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.018626 0.001800 NO RMS Displacement 0.004731 0.001200 NO Predicted change in Energy=-6.727862D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.039721 -0.167545 0.057555 2 6 0 -0.017889 0.030101 1.882858 3 6 0 0.860599 -0.720972 2.674759 4 6 0 0.823117 -0.597993 4.058135 5 6 0 -0.080529 0.269053 4.666663 6 6 0 -0.952303 1.017283 3.884901 7 6 0 -0.922147 0.899700 2.498081 8 1 0 -1.611430 1.485485 1.903266 9 1 0 -1.660538 1.692666 4.350258 10 1 0 -0.105263 0.359303 5.746334 11 1 0 1.504519 -1.184129 4.663433 12 1 0 1.563434 -1.394699 2.199488 13 6 0 -1.475286 0.619824 -0.587294 14 6 0 -2.704024 -0.026277 -0.408141 15 6 0 -3.871689 0.539826 -0.903270 16 6 0 -3.827854 1.757094 -1.577556 17 6 0 -2.611634 2.405256 -1.755097 18 6 0 -1.438885 1.840484 -1.261695 19 1 0 -0.496341 2.350536 -1.411492 20 1 0 -2.570368 3.351601 -2.280839 21 1 0 -4.739997 2.197014 -1.962915 22 1 0 -4.816875 0.029479 -0.762070 23 1 0 -2.746781 -0.972266 0.117369 24 6 0 1.460450 0.859130 -0.476168 25 6 0 2.083358 0.549107 -1.685720 26 6 0 3.139023 1.325892 -2.147485 27 6 0 3.580785 2.415910 -1.403834 28 6 0 2.967903 2.725348 -0.193906 29 6 0 1.912788 1.948021 0.271600 30 1 0 1.451691 2.186200 1.221875 31 1 0 3.315604 3.567236 0.392890 32 1 0 4.407524 3.018102 -1.761971 33 1 0 3.623208 1.073862 -3.083374 34 1 0 1.745147 -0.311487 -2.249839 35 6 0 0.048045 -1.760425 -0.562340 36 6 0 1.145666 -2.630810 -0.343001 37 8 0 0.994179 -3.837221 -0.982048 38 6 0 2.065317 -4.778186 -0.805665 39 6 0 1.703262 -6.033243 -1.573689 40 1 0 2.495847 -6.777778 -1.464674 41 1 0 0.772732 -6.465283 -1.200021 42 1 0 1.578008 -5.818786 -2.637035 43 1 0 2.996594 -4.338034 -1.169280 44 1 0 2.195204 -4.981818 0.259707 45 8 0 2.153144 -2.387917 0.323211 46 1 0 -0.789581 -2.067168 -1.168497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.836876 0.000000 3 C 2.798193 1.401057 0.000000 4 C 4.099224 2.415290 1.389337 0.000000 5 C 4.631302 2.794744 2.415275 1.392355 0.000000 6 C 4.127530 2.419883 2.787936 2.406500 1.389601 7 C 2.832025 1.397277 2.415776 2.778993 2.410142 8 H 2.977492 2.158224 3.402144 3.861523 3.385222 9 H 4.977807 3.398600 3.871573 3.391312 2.150166 10 H 5.714962 3.878460 3.396241 2.151353 1.083719 11 H 4.938946 3.394655 2.141021 1.083628 2.150378 12 H 2.900946 2.151951 1.083406 2.153457 3.399652 13 C 1.825110 2.928041 4.230258 5.324072 5.447242 14 C 2.786569 3.530889 4.763760 5.719721 5.720453 15 C 4.089339 4.782688 6.065184 6.924693 6.743172 16 C 4.619086 5.428885 6.797395 7.677172 7.432831 17 C 4.115179 5.059999 6.438426 7.389904 7.225569 18 C 2.821148 3.896784 5.229183 6.274027 6.281716 19 H 2.964152 4.057841 5.288942 6.352292 6.438124 20 H 4.966391 5.906258 7.274294 8.203513 7.998074 21 H 5.702556 6.464037 7.835135 8.661024 8.329404 22 H 4.929212 5.479590 6.678974 7.445644 7.208434 23 H 2.900991 3.401256 4.429061 5.330468 5.417181 24 C 1.832319 2.904786 3.575596 4.805134 5.401066 25 C 2.780116 4.173650 4.703405 5.991320 6.716666 26 C 4.086346 5.280988 5.712698 6.897426 7.610193 27 C 4.620501 5.426314 5.820169 6.820663 7.407101 28 C 4.123871 4.526837 4.954502 5.807284 6.241109 29 C 2.833693 3.162607 3.742433 4.691207 5.109679 30 H 2.981512 2.691714 3.303319 4.023830 4.229623 31 H 4.979201 5.083651 5.442675 6.082405 6.377842 32 H 5.704097 6.465076 6.800436 7.732901 8.308262 33 H 4.924216 6.245837 6.633968 7.850908 8.627193 34 H 2.872850 4.506014 5.020137 6.381439 7.176916 35 C 1.709271 3.031390 3.495643 4.827088 5.610507 36 C 2.729695 3.659065 3.582683 4.858640 5.916882 37 O 3.931703 4.918145 4.806360 5.993772 7.065722 38 C 5.109422 5.889612 5.479569 6.532505 7.747622 39 C 6.311477 7.188479 6.854168 7.876169 9.046703 40 H 7.214216 7.992000 7.516238 8.455128 9.689625 41 H 6.463769 7.233204 6.929556 7.878822 8.972030 42 H 6.446989 7.562130 7.397131 8.523605 9.651763 43 H 5.257489 6.122357 5.694053 6.785114 8.046873 44 H 5.278655 5.714170 5.076264 5.960587 7.223009 45 O 3.076878 3.604538 3.158981 4.349995 5.560068 46 H 2.408218 3.782170 4.393854 5.663652 6.325328 6 7 8 9 10 6 C 0.000000 7 C 1.392123 0.000000 8 H 2.140219 1.082617 0.000000 9 H 1.083649 2.145828 2.456238 0.000000 10 H 2.148336 3.392709 4.278551 2.479065 0.000000 11 H 3.389439 3.862616 4.945149 4.288544 2.479164 12 H 3.871331 3.395811 4.296856 4.954960 4.294320 13 C 4.520178 3.147035 2.640225 5.056157 6.485343 14 C 4.752658 3.532512 2.970149 5.165849 6.691771 15 C 5.628265 4.516469 3.725545 5.815306 7.644330 16 C 6.217278 5.078294 4.135508 6.311924 8.333718 17 C 6.040648 4.817736 3.902564 6.219946 8.169411 18 C 5.234680 3.909988 3.189479 5.618274 7.285939 19 H 5.480625 4.191777 3.602688 5.914889 7.439921 20 H 6.788485 5.618410 4.680672 6.895746 8.914376 21 H 7.066494 6.013276 5.024098 7.042271 9.180983 22 H 6.124134 5.153133 4.415750 6.234144 8.041604 23 H 4.623067 3.535723 3.243299 5.118509 6.358926 24 C 4.986513 3.811111 3.935794 5.807731 6.435901 25 C 6.361308 5.163348 5.235368 7.194269 7.749936 26 C 7.295469 6.185145 6.245067 8.086469 8.589067 27 C 7.104630 6.148189 6.225889 7.816912 8.303100 28 C 5.909498 5.070727 5.187069 6.567977 7.094291 29 C 4.704356 3.754071 3.911060 5.428565 6.047252 30 H 3.773230 2.986451 3.215277 4.440307 5.121756 31 H 6.075478 5.431953 5.557930 6.628481 7.117059 32 H 8.038544 7.144303 7.211844 8.714213 9.154731 33 H 8.336388 7.200224 7.241371 9.141104 9.611234 34 H 6.832050 5.578904 5.634182 7.692633 8.234850 35 C 5.338006 4.169378 4.401023 6.243133 6.657035 36 C 5.965334 4.981174 5.439777 6.970932 6.898231 37 O 7.144382 6.182396 6.591315 8.127771 8.005668 38 C 8.043313 7.216513 7.751796 9.073999 8.604295 39 C 9.303663 8.458001 8.922313 10.300387 9.885249 40 H 10.063333 9.291381 9.823149 11.083203 10.473888 41 H 9.209830 8.413771 8.861678 10.162605 9.777408 42 H 9.781102 8.818063 9.172743 10.757897 10.549079 43 H 8.355713 7.499327 8.036653 9.408693 8.916962 44 H 7.683622 7.022852 7.682301 8.726287 7.995173 45 O 5.824502 4.999590 5.627773 6.885669 6.485205 46 H 5.922596 4.718439 4.767861 6.734357 7.360091 11 12 13 14 15 11 H 0.000000 12 H 2.473628 0.000000 13 C 6.301080 4.588929 0.000000 14 C 6.691287 5.184931 1.399764 0.000000 15 C 7.928671 6.550577 2.418469 1.388909 0.000000 16 C 8.719801 7.298345 2.794383 2.410588 1.392238 17 C 8.427569 6.892720 2.417193 2.781219 2.406902 18 C 7.274548 5.608932 1.395046 2.411209 2.781855 19 H 7.307668 5.595412 2.152441 3.395558 3.863928 20 H 9.241237 7.725867 3.395572 3.864573 3.390755 21 H 9.712600 8.364164 3.877912 3.391980 2.150135 22 H 8.418370 7.176869 3.397834 2.143016 1.083406 23 H 6.227771 4.805374 2.155922 1.082998 2.143256 24 C 5.531035 3.499927 2.947568 4.258100 5.358739 25 C 6.606883 4.375334 3.724981 4.988215 6.006238 26 C 7.440458 5.364725 4.921847 6.244588 7.163523 27 C 7.354107 5.619108 5.427385 6.815754 7.701274 28 C 6.404627 4.967460 4.932536 6.307780 7.215243 29 C 5.409736 3.874607 3.739097 5.067036 6.068238 30 H 4.817285 3.713631 3.780716 4.982165 5.963653 31 H 6.640259 5.563695 5.709695 7.056267 7.905847 32 H 8.208045 6.576840 6.460577 7.853357 8.684734 33 H 8.342684 6.184262 5.694840 6.957086 7.823780 34 H 6.972284 4.582890 3.742003 4.823724 5.838393 35 C 5.455469 3.171412 2.826083 3.256521 4.557599 36 C 5.223604 2.857753 4.182784 4.648435 5.961601 37 O 6.258658 4.051190 5.110708 5.341289 6.545336 38 C 6.568315 4.553110 6.459261 6.744277 7.971124 39 C 7.902854 5.981012 7.439049 7.540976 8.644928 40 H 8.356156 6.578223 8.441813 8.587065 9.716379 41 H 7.925036 6.155704 7.458402 7.360415 8.410129 42 H 8.647675 6.554748 7.414833 7.540353 8.552022 43 H 6.796613 4.697421 6.701997 7.188019 8.428380 44 H 5.855962 4.126658 6.750429 7.000417 8.285425 45 O 4.550533 2.203329 4.800107 5.450165 6.809886 46 H 6.328827 4.163198 2.833357 2.899736 4.045510 16 17 18 19 20 16 C 0.000000 17 C 1.389541 0.000000 18 C 2.411202 1.392032 0.000000 19 H 3.388027 2.143717 1.082119 0.000000 20 H 2.149030 1.083364 2.145317 2.461602 0.000000 21 H 1.083530 2.148600 3.393547 4.282085 2.478192 22 H 2.151241 3.390208 3.865253 4.947330 4.288351 23 H 3.389822 3.864201 3.394698 4.294521 4.947561 24 C 5.475906 4.539607 3.160103 2.632139 5.071168 25 C 6.034347 5.049064 3.775400 3.158353 5.464916 26 C 7.003437 5.864218 4.691127 3.848045 6.059573 27 C 7.439902 6.202383 5.054543 4.077657 6.283418 28 C 7.002450 5.802673 4.619842 3.691069 5.951465 29 C 6.034136 4.978650 3.687312 2.966264 5.346370 30 H 5.991204 5.041919 3.826626 3.279703 5.459315 31 H 7.628122 6.410631 5.322075 4.389428 6.468383 32 H 8.333402 7.045865 5.984777 4.961489 7.005100 33 H 7.632340 6.512311 5.434244 4.625557 6.647748 34 H 5.982418 5.158198 3.968056 3.579590 5.660640 35 C 5.331622 5.084236 3.958106 4.232897 5.995176 36 C 6.746386 6.439975 5.245605 5.352726 7.304339 37 O 7.409655 7.250380 6.183392 6.379217 8.128470 38 C 8.833751 8.624218 7.502945 7.599197 9.474131 39 C 9.554194 9.479426 8.483278 8.669044 10.336309 40 H 10.622899 10.511842 9.476168 9.606359 11.355042 41 H 9.429497 9.510442 8.595396 8.909205 10.426683 42 H 9.366953 9.271774 8.346114 8.517201 10.071341 43 H 9.159168 8.790185 7.606319 7.549584 9.558091 44 H 9.223107 9.040685 7.878139 7.987537 9.930304 45 O 7.521061 7.070854 5.770093 5.699290 7.876212 46 H 4.901368 4.864828 3.962326 4.434089 5.811331 21 22 23 24 25 21 H 0.000000 22 H 2.479142 0.000000 23 H 4.283086 2.462153 0.000000 24 C 6.515051 6.338365 4.626780 0.000000 25 C 7.024998 6.981143 5.375495 1.395401 0.000000 26 C 7.929179 8.179021 6.712212 2.414286 1.389623 27 C 8.342415 8.753720 7.337022 2.789256 2.409710 28 C 7.925923 8.257923 6.813726 2.415545 2.782796 29 C 7.022435 7.073729 5.501222 1.396228 2.411878 30 H 6.962758 6.919711 5.368706 2.155120 3.396054 31 H 8.504118 8.943538 7.578621 3.395688 3.866284 32 H 9.186496 9.747883 8.404704 3.872944 3.391681 33 H 8.512350 8.815566 7.416749 3.394283 2.144748 34 H 6.959310 6.737199 5.120325 2.144133 1.083162 35 C 6.367753 5.187591 2.982323 2.977311 3.276952 36 C 7.782868 6.542527 4.256037 3.506637 3.576875 37 O 8.381818 6.983417 4.838540 4.746476 4.573985 38 C 9.813508 8.395243 6.204297 5.679239 5.399525 39 C 10.459647 8.940219 6.948097 6.983431 6.594267 40 H 11.539176 10.015404 7.980725 7.769913 7.341815 41 H 10.295999 8.580061 6.655504 7.392154 7.152294 42 H 10.228621 8.866354 7.055445 7.019810 6.458362 43 H 10.158324 8.960540 6.780134 5.463575 4.998485 44 H 10.226079 8.679077 6.365531 5.932794 5.864156 45 O 8.588560 7.456729 5.104479 3.414989 3.559043 46 H 5.866868 4.558532 2.585129 3.755686 3.919974 26 27 28 29 30 26 C 0.000000 27 C 1.391514 0.000000 28 C 2.409198 1.391151 0.000000 29 C 2.782566 2.410023 1.390755 0.000000 30 H 3.865205 3.388238 2.143365 1.082756 0.000000 31 H 3.392390 2.150369 1.083513 2.145801 2.463463 32 H 2.149719 1.083695 2.148731 3.391783 4.281629 33 H 1.083440 2.150290 3.392028 3.865946 4.948530 34 H 2.152760 3.394700 3.865794 3.389858 4.286882 35 C 4.646739 5.534450 5.365023 4.233828 4.552965 36 C 4.783840 5.703030 5.659612 4.683151 5.074059 37 O 5.711071 6.780124 6.898120 5.990368 6.430256 38 C 6.341379 7.376277 7.582343 6.813635 7.279431 39 C 7.519808 8.656912 8.956340 8.194484 8.685488 40 H 8.157780 9.257682 9.599327 8.915950 9.415981 41 H 8.197526 9.316775 9.502565 8.616791 9.009702 42 H 7.329588 8.564002 8.994605 8.300333 8.887460 43 H 5.749541 6.783218 7.130465 6.539515 7.118284 44 H 6.817080 7.708021 7.759074 6.935602 7.270424 45 O 4.568225 5.300717 5.203530 4.342902 4.714041 46 H 5.282538 6.265259 6.167392 5.049596 5.369201 31 32 33 34 35 31 H 0.000000 32 H 2.477350 0.000000 33 H 4.289049 2.478170 0.000000 34 H 4.949227 4.290971 2.478121 0.000000 35 C 6.322450 6.578639 5.212541 2.797719 0.000000 36 C 6.608021 6.675583 5.231869 3.061808 1.417904 37 O 7.880701 7.697705 5.953662 3.821262 2.320432 38 C 8.523251 8.196497 6.470042 4.705268 3.638059 39 C 9.931580 9.448563 7.515070 5.761721 4.692499 40 H 10.542384 9.985097 8.095639 6.556901 5.655066 41 H 10.471629 10.171632 8.277134 6.317984 4.802864 42 H 10.014844 9.320006 7.203518 5.523423 4.807852 43 H 8.064455 7.513637 5.774514 4.352793 3.963128 44 H 8.623187 8.542849 7.063048 5.320937 3.957705 45 O 6.067950 6.217336 5.074428 3.331458 2.368415 46 H 7.144017 7.295347 5.745045 3.267501 1.078487 36 37 38 39 40 36 C 0.000000 37 O 1.373593 0.000000 38 C 2.381394 1.436615 0.000000 39 C 3.660882 2.382300 1.515293 0.000000 40 H 4.503164 3.336886 2.148957 1.092889 0.000000 41 H 3.946739 2.646368 2.161617 1.091867 1.771107 42 H 3.951292 2.646968 2.161999 1.091964 1.771023 43 H 2.650148 2.072567 1.092349 2.170251 2.508058 44 H 2.644244 2.072322 1.092407 2.169987 2.507857 45 O 1.232009 2.268784 2.644893 4.133887 4.752353 46 H 2.178145 2.519851 3.953695 4.701936 5.750792 41 42 43 44 45 41 H 0.000000 42 H 1.769586 0.000000 43 H 3.077612 2.521769 0.000000 44 H 2.520893 3.077753 1.760309 0.000000 45 O 4.566255 4.567790 2.596515 2.595019 0.000000 46 H 4.667466 4.672978 4.414969 4.409523 3.314770 46 46 H 0.000000 Stoichiometry C22H21O2P Framework group C1[X(C22H21O2P)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.214576 0.033916 -0.199080 2 6 0 -0.689190 -1.651584 0.355846 3 6 0 0.272794 -2.456386 0.980219 4 6 0 -0.061024 -3.740030 1.393837 5 6 0 -1.347230 -4.234838 1.195118 6 6 0 -2.304942 -3.439274 0.577983 7 6 0 -1.978891 -2.152146 0.159654 8 1 0 -2.734732 -1.546771 -0.324377 9 1 0 -3.307712 -3.817241 0.417084 10 1 0 -1.600610 -5.237459 1.519148 11 1 0 0.689527 -4.356771 1.873997 12 1 0 1.272931 -2.069494 1.134514 13 6 0 -1.552225 0.601157 -1.303598 14 6 0 -1.653722 0.047537 -2.585215 15 6 0 -2.650397 0.471897 -3.454481 16 6 0 -3.558606 1.448329 -3.054401 17 6 0 -3.465445 1.998856 -1.781976 18 6 0 -2.467060 1.577356 -0.908294 19 1 0 -2.399575 2.017666 0.077887 20 1 0 -4.167643 2.760636 -1.465296 21 1 0 -4.335440 1.777856 -3.734090 22 1 0 -2.717664 0.039203 -4.445450 23 1 0 -0.952547 -0.714181 -2.903058 24 6 0 -0.284827 1.059287 1.317848 25 6 0 0.477880 2.226924 1.363055 26 6 0 0.423785 3.054354 2.478172 27 6 0 -0.390550 2.720462 3.555987 28 6 0 -1.147738 1.554012 3.519095 29 6 0 -1.093474 0.722985 2.405250 30 1 0 -1.673785 -0.191018 2.391195 31 1 0 -1.775296 1.285457 4.360552 32 1 0 -0.428232 3.363485 4.427479 33 1 0 1.025360 3.954891 2.509502 34 1 0 1.122671 2.470534 0.527508 35 6 0 1.235706 0.190596 -1.090000 36 6 0 2.497073 -0.066901 -0.495777 37 8 0 3.541335 0.185608 -1.351647 38 6 0 4.855715 -0.054832 -0.823958 39 6 0 5.854197 0.270922 -1.916217 40 1 0 6.871003 0.100287 -1.553730 41 1 0 5.692536 -0.358289 -2.793788 42 1 0 5.770520 1.315253 -2.224042 43 1 0 5.009341 0.567182 0.060760 44 1 0 4.932245 -1.097360 -0.506731 45 8 0 2.700029 -0.461127 0.653676 46 1 0 1.163854 0.539448 -2.107976 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2096659 0.1567753 0.1541639 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 859 symmetry adapted cartesian basis functions of A symmetry. There are 809 symmetry adapted basis functions of A symmetry. 809 basis functions, 1232 primitive gaussians, 859 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2270.1936278623 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.26D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 9.93D-07 NBFU= 803 Initial guess from the checkpoint file: "/scratch/webmo-13362/124567/Gau-8359.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.004618 0.000379 0.001751 Ang= 0.57 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1343.09697294 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000201753 0.000052020 0.000142638 2 6 0.000157258 -0.000158203 0.000103234 3 6 -0.000036033 0.000085894 -0.000022856 4 6 0.000015099 0.000012380 0.000109341 5 6 0.000056620 -0.000048967 -0.000030207 6 6 -0.000085132 0.000038511 -0.000034149 7 6 -0.000103171 0.000078593 -0.000039210 8 1 0.000084972 -0.000037283 -0.000062102 9 1 0.000018128 0.000005937 0.000020491 10 1 -0.000000288 0.000002792 0.000012238 11 1 -0.000006484 0.000001033 -0.000004476 12 1 -0.000044939 0.000009410 -0.000024777 13 6 -0.000144790 0.000060815 0.000015900 14 6 0.000015600 -0.000003531 -0.000020478 15 6 0.000000813 -0.000081353 0.000036854 16 6 -0.000003376 0.000019942 -0.000022224 17 6 -0.000032232 -0.000001112 0.000015515 18 6 0.000027158 0.000069641 -0.000094693 19 1 0.000013981 -0.000011620 0.000035920 20 1 0.000008134 0.000005888 -0.000008498 21 1 0.000006499 0.000014063 -0.000018546 22 1 0.000002468 0.000017580 0.000016329 23 1 -0.000008024 -0.000015106 -0.000005511 24 6 -0.000156010 -0.000099242 -0.000106212 25 6 0.000072434 -0.000008938 -0.000017884 26 6 0.000009294 -0.000023516 0.000012038 27 6 0.000032099 0.000022921 -0.000029585 28 6 -0.000014251 -0.000007785 0.000038064 29 6 0.000037341 0.000088340 0.000043872 30 1 0.000010156 -0.000007468 0.000026006 31 1 -0.000006686 -0.000009734 0.000011866 32 1 0.000006720 -0.000013954 -0.000006428 33 1 -0.000007084 0.000001066 -0.000008148 34 1 -0.000000767 -0.000014118 -0.000006021 35 6 0.000106436 -0.000252742 -0.000101431 36 6 -0.000715606 -0.000303946 -0.000478029 37 8 0.000144544 0.000251072 0.000193755 38 6 -0.000066759 -0.000010213 -0.000003250 39 6 0.000001026 0.000005198 -0.000009213 40 1 -0.000004470 -0.000003274 0.000005439 41 1 -0.000014633 -0.000006521 0.000002998 42 1 -0.000005533 0.000003094 0.000009506 43 1 0.000015791 0.000007799 0.000002829 44 1 -0.000002620 -0.000001730 0.000005413 45 8 0.000452900 0.000169856 0.000287084 46 1 -0.000038338 0.000096510 0.000006599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000715606 RMS 0.000110724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000560192 RMS 0.000060886 Search for a local minimum. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 DE= -1.11D-05 DEPred=-6.73D-06 R= 1.66D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-02 DXNew= 2.1507D+00 3.0258D-02 Trust test= 1.66D+00 RLast= 1.01D-02 DXMaxT set to 1.28D+00 ITU= 1 1 1 0 1 0 1 1 1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00090 0.00322 0.00475 0.01231 0.01335 Eigenvalues --- 0.01535 0.01633 0.01926 0.02139 0.02176 Eigenvalues --- 0.02212 0.02629 0.02798 0.02817 0.02821 Eigenvalues --- 0.02826 0.02829 0.02832 0.02834 0.02840 Eigenvalues --- 0.02845 0.02855 0.02856 0.02858 0.02859 Eigenvalues --- 0.02860 0.02862 0.02863 0.02864 0.02865 Eigenvalues --- 0.02867 0.02868 0.02869 0.02880 0.02932 Eigenvalues --- 0.03046 0.05316 0.05503 0.05603 0.05623 Eigenvalues --- 0.06585 0.07502 0.07829 0.09339 0.11338 Eigenvalues --- 0.13666 0.14823 0.15837 0.15956 0.15991 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16006 0.16013 Eigenvalues --- 0.16022 0.16027 0.16035 0.16092 0.16254 Eigenvalues --- 0.16666 0.18271 0.20020 0.21977 0.21982 Eigenvalues --- 0.21996 0.22013 0.22085 0.22133 0.22147 Eigenvalues --- 0.23432 0.23600 0.23693 0.24119 0.25028 Eigenvalues --- 0.25715 0.25870 0.26018 0.26362 0.27079 Eigenvalues --- 0.27584 0.29122 0.30588 0.31751 0.31979 Eigenvalues --- 0.32122 0.32140 0.32421 0.33173 0.33211 Eigenvalues --- 0.33220 0.33235 0.33250 0.33258 0.33265 Eigenvalues --- 0.33273 0.33282 0.33321 0.33326 0.33437 Eigenvalues --- 0.33513 0.33529 0.33715 0.35939 0.41409 Eigenvalues --- 0.44109 0.48248 0.50397 0.50450 0.50730 Eigenvalues --- 0.50793 0.50955 0.51077 0.54318 0.56108 Eigenvalues --- 0.56130 0.56328 0.56494 0.56629 0.56687 Eigenvalues --- 0.56721 0.56781 0.56903 0.57027 0.57160 Eigenvalues --- 0.58478 0.92269 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.77501979D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.52881 -0.45858 -0.15049 0.06566 0.01461 Iteration 1 RMS(Cart)= 0.00462036 RMS(Int)= 0.00000751 Iteration 2 RMS(Cart)= 0.00001331 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.47119 0.00003 -0.00027 0.00028 0.00001 3.47120 R2 3.44896 0.00014 0.00034 0.00035 0.00069 3.44964 R3 3.46258 -0.00005 -0.00002 -0.00024 -0.00026 3.46232 R4 3.23005 0.00006 0.00032 0.00008 0.00040 3.23045 R5 2.64761 -0.00009 -0.00007 -0.00021 -0.00028 2.64733 R6 2.64047 -0.00001 -0.00014 0.00012 -0.00002 2.64045 R7 2.62547 0.00007 0.00009 0.00009 0.00018 2.62565 R8 2.04734 -0.00002 -0.00013 0.00003 -0.00010 2.04724 R9 2.63117 -0.00001 -0.00001 -0.00007 -0.00008 2.63109 R10 2.04776 -0.00001 0.00001 -0.00004 -0.00003 2.04773 R11 2.62596 0.00008 0.00018 0.00005 0.00023 2.62620 R12 2.04793 0.00001 0.00000 0.00004 0.00004 2.04797 R13 2.63073 0.00001 0.00000 -0.00002 -0.00002 2.63071 R14 2.04780 0.00000 -0.00001 0.00000 -0.00001 2.04779 R15 2.04585 -0.00004 -0.00001 -0.00011 -0.00012 2.04573 R16 2.64517 0.00000 0.00009 -0.00009 0.00001 2.64518 R17 2.63626 0.00006 0.00009 0.00000 0.00009 2.63634 R18 2.62466 -0.00003 -0.00007 -0.00003 -0.00010 2.62456 R19 2.04657 0.00001 0.00006 -0.00001 0.00005 2.04662 R20 2.63095 0.00006 0.00007 0.00007 0.00014 2.63109 R21 2.04734 -0.00001 -0.00001 -0.00002 -0.00003 2.04731 R22 2.62585 0.00002 0.00007 -0.00004 0.00003 2.62588 R23 2.04757 0.00001 0.00001 0.00001 0.00002 2.04760 R24 2.63056 0.00003 0.00006 0.00001 0.00007 2.63063 R25 2.04726 0.00001 -0.00001 0.00003 0.00002 2.04728 R26 2.04491 0.00000 -0.00010 0.00009 -0.00001 2.04490 R27 2.63693 0.00005 0.00010 0.00001 0.00011 2.63703 R28 2.63849 0.00010 0.00017 0.00011 0.00028 2.63877 R29 2.62601 0.00001 0.00004 -0.00003 0.00001 2.62602 R30 2.04688 0.00001 -0.00001 0.00004 0.00003 2.04691 R31 2.62958 0.00003 0.00006 -0.00002 0.00004 2.62962 R32 2.04740 0.00000 -0.00002 0.00002 0.00000 2.04740 R33 2.62890 0.00005 0.00004 0.00004 0.00007 2.62897 R34 2.04789 0.00000 0.00000 -0.00001 -0.00001 2.04788 R35 2.62815 -0.00002 0.00003 -0.00006 -0.00003 2.62812 R36 2.04754 0.00000 -0.00002 0.00001 -0.00002 2.04753 R37 2.04611 0.00002 0.00010 -0.00007 0.00002 2.04614 R38 2.67945 -0.00020 -0.00052 -0.00030 -0.00082 2.67863 R39 2.03805 0.00000 0.00007 -0.00007 0.00000 2.03804 R40 2.59571 -0.00033 -0.00042 -0.00066 -0.00108 2.59464 R41 2.32816 0.00056 0.00069 0.00035 0.00104 2.32920 R42 2.71481 -0.00004 -0.00007 -0.00009 -0.00016 2.71465 R43 2.86349 0.00000 0.00001 -0.00001 0.00001 2.86349 R44 2.06424 0.00002 0.00006 0.00004 0.00010 2.06434 R45 2.06435 0.00000 -0.00005 0.00002 -0.00003 2.06432 R46 2.06526 0.00000 -0.00001 0.00001 0.00000 2.06526 R47 2.06333 0.00001 0.00001 0.00002 0.00003 2.06336 R48 2.06351 0.00000 -0.00001 -0.00002 -0.00003 2.06348 A1 1.85317 -0.00005 -0.00104 0.00007 -0.00096 1.85221 A2 1.82707 -0.00004 0.00012 0.00026 0.00038 1.82745 A3 2.04970 0.00010 0.00055 0.00013 0.00068 2.05038 A4 1.87443 0.00008 0.00045 -0.00008 0.00037 1.87480 A5 1.85244 -0.00008 -0.00061 -0.00043 -0.00104 1.85140 A6 1.99626 -0.00001 0.00044 0.00004 0.00047 1.99674 A7 2.07637 0.00023 0.00093 0.00053 0.00146 2.07783 A8 2.12326 -0.00028 -0.00113 -0.00057 -0.00170 2.12156 A9 2.08351 0.00005 0.00020 0.00005 0.00025 2.08375 A10 2.09258 0.00000 -0.00005 -0.00002 -0.00007 2.09251 A11 2.08539 -0.00004 -0.00016 -0.00016 -0.00032 2.08507 A12 2.10522 0.00004 0.00021 0.00018 0.00039 2.10561 A13 2.10343 -0.00003 -0.00011 -0.00004 -0.00015 2.10328 A14 2.08443 0.00001 -0.00004 0.00005 0.00001 2.08444 A15 2.09533 0.00002 0.00015 0.00000 0.00015 2.09547 A16 2.09046 0.00003 0.00012 0.00012 0.00024 2.09070 A17 2.09681 -0.00002 -0.00012 -0.00001 -0.00013 2.09667 A18 2.09592 -0.00001 0.00000 -0.00011 -0.00011 2.09581 A19 2.09598 -0.00004 -0.00010 -0.00013 -0.00023 2.09574 A20 2.09904 -0.00001 0.00006 -0.00016 -0.00010 2.09894 A21 2.08817 0.00005 0.00004 0.00030 0.00034 2.08850 A22 2.10042 -0.00001 -0.00006 0.00003 -0.00003 2.10039 A23 2.10234 -0.00010 -0.00046 -0.00034 -0.00079 2.10155 A24 2.08041 0.00010 0.00051 0.00031 0.00083 2.08123 A25 2.07638 -0.00011 -0.00025 -0.00026 -0.00051 2.07588 A26 2.12542 0.00009 0.00022 0.00012 0.00035 2.12577 A27 2.08135 0.00002 0.00002 0.00013 0.00015 2.08150 A28 2.09928 0.00001 0.00014 -0.00008 0.00006 2.09934 A29 2.09433 0.00000 0.00004 0.00002 0.00006 2.09439 A30 2.08957 -0.00002 -0.00018 0.00006 -0.00011 2.08945 A31 2.09734 -0.00002 -0.00016 0.00002 -0.00014 2.09720 A32 2.08862 0.00001 0.00008 -0.00001 0.00007 2.08869 A33 2.09722 0.00001 0.00008 -0.00001 0.00007 2.09729 A34 2.09125 0.00001 0.00007 0.00001 0.00008 2.09133 A35 2.09523 0.00001 -0.00006 0.00013 0.00007 2.09530 A36 2.09670 -0.00002 -0.00002 -0.00013 -0.00015 2.09655 A37 2.09769 0.00001 0.00007 0.00000 0.00007 2.09776 A38 2.09764 0.00000 0.00004 -0.00004 0.00000 2.09764 A39 2.08785 -0.00001 -0.00012 0.00004 -0.00007 2.08778 A40 2.09945 -0.00004 -0.00015 -0.00007 -0.00022 2.09923 A41 2.09679 -0.00001 -0.00011 -0.00013 -0.00024 2.09655 A42 2.08692 0.00005 0.00026 0.00020 0.00046 2.08738 A43 2.06477 0.00010 0.00055 0.00017 0.00072 2.06549 A44 2.13197 -0.00008 -0.00042 -0.00010 -0.00052 2.13145 A45 2.08620 -0.00002 -0.00011 -0.00005 -0.00017 2.08603 A46 2.09782 -0.00001 -0.00001 0.00003 0.00002 2.09784 A47 2.08126 0.00000 0.00007 0.00002 0.00009 2.08135 A48 2.10397 0.00000 -0.00005 -0.00005 -0.00010 2.10387 A49 2.09609 0.00002 0.00009 0.00003 0.00012 2.09621 A50 2.09036 -0.00001 -0.00003 -0.00003 -0.00007 2.09030 A51 2.09668 -0.00001 -0.00006 0.00001 -0.00005 2.09663 A52 2.09345 0.00000 -0.00005 -0.00003 -0.00008 2.09336 A53 2.09539 -0.00001 -0.00003 -0.00004 -0.00007 2.09533 A54 2.09430 0.00001 0.00008 0.00007 0.00015 2.09445 A55 2.09558 0.00000 -0.00002 0.00003 0.00001 2.09559 A56 2.09725 0.00002 0.00009 0.00005 0.00014 2.09739 A57 2.09032 -0.00002 -0.00007 -0.00008 -0.00015 2.09017 A58 2.09719 0.00001 0.00010 0.00000 0.00010 2.09729 A59 2.09858 0.00000 0.00004 -0.00001 0.00003 2.09861 A60 2.08736 -0.00001 -0.00014 0.00001 -0.00013 2.08722 A61 2.11732 -0.00013 -0.00011 -0.00090 -0.00100 2.11632 A62 2.05455 -0.00004 -0.00062 -0.00008 -0.00069 2.05386 A63 2.11015 0.00017 0.00070 0.00096 0.00167 2.11182 A64 1.96254 0.00013 0.00019 0.00078 0.00098 1.96351 A65 2.20889 -0.00012 -0.00035 -0.00060 -0.00095 2.20794 A66 2.11171 0.00000 0.00014 -0.00018 -0.00003 2.11168 A67 2.02186 0.00007 0.00054 -0.00010 0.00044 2.02229 A68 1.87771 -0.00002 -0.00017 0.00006 -0.00011 1.87761 A69 1.90802 0.00000 -0.00012 0.00007 -0.00004 1.90797 A70 1.90761 0.00000 0.00030 -0.00020 0.00009 1.90771 A71 1.94843 0.00000 -0.00009 0.00007 -0.00002 1.94841 A72 1.94800 0.00001 0.00013 0.00000 0.00012 1.94812 A73 1.87379 -0.00001 -0.00003 0.00000 -0.00004 1.87375 A74 1.91816 0.00000 -0.00007 0.00006 -0.00001 1.91815 A75 1.93682 0.00001 -0.00005 0.00007 0.00002 1.93684 A76 1.93725 -0.00001 0.00006 -0.00014 -0.00007 1.93717 A77 1.89058 0.00000 0.00004 -0.00001 0.00003 1.89060 A78 1.89032 0.00001 0.00003 0.00003 0.00005 1.89038 A79 1.88937 0.00000 0.00000 -0.00001 -0.00001 1.88936 D1 2.90331 -0.00005 -0.00426 -0.00187 -0.00612 2.89718 D2 -0.22808 -0.00006 -0.00441 -0.00235 -0.00676 -0.23484 D3 -1.39991 0.00000 -0.00413 -0.00182 -0.00595 -1.40586 D4 1.75189 -0.00001 -0.00428 -0.00230 -0.00658 1.74531 D5 0.83558 0.00003 -0.00304 -0.00145 -0.00448 0.83110 D6 -2.29580 0.00002 -0.00319 -0.00193 -0.00512 -2.30092 D7 -1.28113 -0.00004 0.00166 -0.00001 0.00165 -1.27948 D8 1.86956 -0.00002 0.00218 0.00033 0.00251 1.87207 D9 3.05495 -0.00001 0.00180 -0.00030 0.00150 3.05645 D10 -0.07754 0.00000 0.00232 0.00004 0.00236 -0.07518 D11 0.91262 0.00000 0.00138 -0.00006 0.00132 0.91393 D12 -2.21987 0.00002 0.00190 0.00028 0.00218 -2.21769 D13 2.72564 0.00003 0.00027 -0.00031 -0.00004 2.72560 D14 -0.44040 0.00006 0.00099 0.00052 0.00151 -0.43889 D15 -1.59267 0.00000 -0.00066 -0.00015 -0.00080 -1.59348 D16 1.52447 0.00002 0.00006 0.00068 0.00074 1.52522 D17 0.45809 -0.00006 -0.00086 -0.00072 -0.00158 0.45651 D18 -2.70795 -0.00004 -0.00013 0.00011 -0.00003 -2.70798 D19 -1.15987 -0.00002 -0.00215 0.00148 -0.00067 -1.16054 D20 2.03311 -0.00003 -0.00205 0.00180 -0.00025 2.03286 D21 3.05521 0.00004 -0.00070 0.00163 0.00093 3.05613 D22 -0.03500 0.00003 -0.00060 0.00195 0.00135 -0.03365 D23 0.99191 0.00000 -0.00110 0.00200 0.00090 0.99281 D24 -2.09830 0.00000 -0.00100 0.00232 0.00132 -2.09698 D25 -3.12877 0.00000 -0.00032 -0.00018 -0.00050 -3.12927 D26 0.01151 -0.00001 0.00021 -0.00047 -0.00026 0.01125 D27 0.00286 0.00000 -0.00018 0.00029 0.00011 0.00296 D28 -3.14005 -0.00001 0.00035 0.00000 0.00035 -3.13970 D29 3.12915 0.00000 0.00010 0.00021 0.00031 3.12946 D30 -0.00605 -0.00001 -0.00019 0.00011 -0.00008 -0.00613 D31 -0.00220 -0.00001 -0.00006 -0.00028 -0.00034 -0.00254 D32 -3.13740 -0.00002 -0.00035 -0.00038 -0.00073 -3.13812 D33 -0.00194 0.00000 0.00027 -0.00011 0.00015 -0.00178 D34 3.13926 0.00000 0.00013 -0.00016 -0.00003 3.13922 D35 3.14099 0.00001 -0.00027 0.00017 -0.00010 3.14089 D36 -0.00101 0.00001 -0.00041 0.00013 -0.00028 -0.00129 D37 0.00033 0.00000 -0.00011 -0.00007 -0.00019 0.00014 D38 3.14034 0.00000 -0.00017 0.00002 -0.00015 3.14019 D39 -3.14086 0.00000 0.00003 -0.00003 0.00000 -3.14086 D40 -0.00085 0.00000 -0.00003 0.00006 0.00004 -0.00081 D41 0.00034 0.00000 -0.00013 0.00009 -0.00004 0.00030 D42 3.13890 0.00001 0.00036 0.00015 0.00051 3.13941 D43 -3.13967 0.00000 -0.00007 0.00000 -0.00008 -3.13975 D44 -0.00112 0.00001 0.00041 0.00006 0.00047 -0.00064 D45 0.00061 0.00001 0.00021 0.00009 0.00030 0.00091 D46 3.13588 0.00002 0.00050 0.00018 0.00068 3.13657 D47 -3.13797 -0.00001 -0.00027 0.00003 -0.00024 -3.13821 D48 -0.00269 0.00001 0.00002 0.00012 0.00014 -0.00255 D49 -3.12679 0.00001 0.00038 0.00017 0.00055 -3.12624 D50 0.01349 0.00000 0.00010 0.00032 0.00041 0.01390 D51 0.00594 -0.00001 -0.00013 -0.00016 -0.00029 0.00565 D52 -3.13697 -0.00001 -0.00041 -0.00002 -0.00042 -3.13740 D53 3.12779 -0.00001 -0.00046 -0.00031 -0.00077 3.12702 D54 -0.00512 -0.00002 -0.00087 -0.00048 -0.00135 -0.00647 D55 -0.00467 0.00000 0.00005 0.00004 0.00009 -0.00458 D56 -3.13758 -0.00001 -0.00035 -0.00013 -0.00049 -3.13807 D57 -0.00391 0.00001 0.00019 0.00025 0.00044 -0.00347 D58 3.13780 0.00001 0.00017 0.00036 0.00053 3.13833 D59 3.13900 0.00001 0.00047 0.00010 0.00057 3.13957 D60 -0.00248 0.00001 0.00045 0.00021 0.00066 -0.00182 D61 0.00056 -0.00001 -0.00018 -0.00021 -0.00039 0.00018 D62 -3.14147 0.00000 -0.00011 -0.00015 -0.00027 3.14145 D63 -3.14115 -0.00001 -0.00016 -0.00032 -0.00048 3.14156 D64 0.00000 -0.00001 -0.00010 -0.00026 -0.00036 -0.00035 D65 0.00070 0.00000 0.00011 0.00008 0.00019 0.00089 D66 3.13917 0.00000 0.00009 0.00004 0.00013 3.13930 D67 -3.14045 0.00000 0.00004 0.00003 0.00007 -3.14038 D68 -0.00198 0.00000 0.00003 -0.00002 0.00001 -0.00197 D69 0.00139 0.00000 -0.00005 0.00000 -0.00004 0.00134 D70 3.13434 0.00001 0.00036 0.00017 0.00053 3.13488 D71 -3.13710 0.00000 -0.00003 0.00005 0.00002 -3.13708 D72 -0.00414 0.00001 0.00038 0.00022 0.00059 -0.00355 D73 3.10841 0.00001 0.00017 0.00069 0.00086 3.10927 D74 -0.05058 0.00001 0.00063 0.00048 0.00110 -0.04948 D75 -0.00939 -0.00001 -0.00053 -0.00011 -0.00064 -0.01003 D76 3.11479 -0.00001 -0.00007 -0.00033 -0.00040 3.11440 D77 -3.10541 -0.00002 -0.00053 -0.00064 -0.00117 -3.10658 D78 0.04754 0.00000 -0.00028 -0.00032 -0.00060 0.04694 D79 0.01145 0.00001 0.00021 0.00020 0.00041 0.01186 D80 -3.11879 0.00002 0.00046 0.00052 0.00098 -3.11781 D81 0.00160 0.00001 0.00043 -0.00006 0.00037 0.00196 D82 3.13245 0.00001 0.00043 0.00009 0.00052 3.13297 D83 -3.12236 0.00000 -0.00004 0.00016 0.00012 -3.12224 D84 0.00849 0.00001 -0.00004 0.00031 0.00027 0.00876 D85 0.00422 0.00000 -0.00001 0.00015 0.00014 0.00435 D86 3.13592 0.00000 -0.00031 0.00010 -0.00021 3.13571 D87 -3.12660 0.00000 -0.00001 -0.00001 -0.00002 -3.12661 D88 0.00511 -0.00001 -0.00031 -0.00006 -0.00037 0.00474 D89 -0.00216 -0.00001 -0.00031 -0.00005 -0.00037 -0.00252 D90 3.13072 -0.00001 -0.00024 -0.00020 -0.00044 3.13028 D91 -3.13387 0.00000 -0.00001 -0.00001 -0.00001 -3.13388 D92 -0.00099 0.00000 0.00007 -0.00015 -0.00009 -0.00108 D93 -0.00571 0.00000 0.00021 -0.00012 0.00009 -0.00562 D94 3.12460 -0.00001 -0.00004 -0.00043 -0.00047 3.12413 D95 -3.13862 0.00000 0.00014 0.00003 0.00016 -3.13846 D96 -0.00831 -0.00001 -0.00011 -0.00029 -0.00040 -0.00871 D97 -3.08261 0.00000 0.00080 -0.00057 0.00024 -3.08237 D98 0.04818 -0.00002 -0.00003 -0.00003 -0.00006 0.04812 D99 0.00596 0.00000 0.00066 -0.00093 -0.00027 0.00569 D100 3.13675 -0.00002 -0.00017 -0.00039 -0.00056 3.13619 D101 -3.13886 0.00001 -0.00127 0.00101 -0.00026 -3.13912 D102 0.01285 0.00003 -0.00049 0.00051 0.00002 0.01288 D103 3.13443 0.00002 0.00033 0.00050 0.00082 3.13526 D104 -1.02993 0.00001 0.00004 0.00066 0.00070 -1.02923 D105 1.01637 0.00001 0.00010 0.00058 0.00069 1.01705 D106 -3.14141 0.00000 -0.00021 0.00014 -0.00007 -3.14147 D107 -1.05069 0.00000 -0.00024 0.00021 -0.00003 -1.05072 D108 1.05111 0.00000 -0.00024 0.00016 -0.00008 1.05102 D109 1.04841 0.00000 0.00010 -0.00003 0.00007 1.04848 D110 3.13912 0.00000 0.00007 0.00004 0.00011 3.13923 D111 -1.04227 0.00000 0.00007 -0.00002 0.00006 -1.04221 D112 -1.04879 0.00000 0.00012 -0.00007 0.00005 -1.04873 D113 1.04193 0.00000 0.00009 0.00000 0.00009 1.04202 D114 -3.13946 0.00000 0.00009 -0.00006 0.00004 -3.13942 Item Value Threshold Converged? Maximum Force 0.000560 0.000450 NO RMS Force 0.000061 0.000300 YES Maximum Displacement 0.023201 0.001800 NO RMS Displacement 0.004621 0.001200 NO Predicted change in Energy=-2.284285D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.040727 -0.168082 0.057467 2 6 0 -0.017105 0.029618 1.882762 3 6 0 0.855714 -0.725531 2.676788 4 6 0 0.816768 -0.600651 4.060048 5 6 0 -0.082966 0.272250 4.665904 6 6 0 -0.949254 1.024717 3.881894 7 6 0 -0.917265 0.905343 2.495278 8 1 0 -1.601311 1.494427 1.897794 9 1 0 -1.653995 1.704943 4.345485 10 1 0 -0.108986 0.363862 5.745450 11 1 0 1.493774 -1.190002 4.667125 12 1 0 1.555353 -1.403578 2.203072 13 6 0 -1.475402 0.619092 -0.586010 14 6 0 -2.703657 -0.027160 -0.404091 15 6 0 -3.872239 0.537726 -0.898300 16 6 0 -3.829625 1.753817 -1.574937 17 6 0 -2.613866 2.402102 -1.755283 18 6 0 -1.440151 1.838637 -1.262580 19 1 0 -0.497861 2.348689 -1.413924 20 1 0 -2.573651 3.347544 -2.282748 21 1 0 -4.742375 2.192863 -1.959889 22 1 0 -4.817100 0.027529 -0.754530 23 1 0 -2.745366 -0.972469 0.122785 24 6 0 1.460958 0.858761 -0.476788 25 6 0 2.084397 0.549301 -1.686277 26 6 0 3.140366 1.326200 -2.147174 27 6 0 3.582348 2.415560 -1.402647 28 6 0 2.969384 2.724123 -0.192494 29 6 0 1.913798 1.946892 0.272059 30 1 0 1.453030 2.184221 1.222720 31 1 0 3.317341 3.565175 0.395331 32 1 0 4.409458 3.017597 -1.760172 33 1 0 3.624567 1.074832 -3.083232 34 1 0 1.746249 -0.310813 -2.251195 35 6 0 0.047419 -1.760742 -0.563590 36 6 0 1.144680 -2.630957 -0.344588 37 8 0 0.994501 -3.836993 -0.983426 38 6 0 2.066083 -4.777347 -0.807183 39 6 0 1.705178 -6.031933 -1.576523 40 1 0 2.498158 -6.776082 -1.467762 41 1 0 0.774682 -6.464868 -1.203756 42 1 0 1.580347 -5.816519 -2.639709 43 1 0 2.997290 -4.336269 -1.170006 44 1 0 2.195621 -4.981735 0.258069 45 8 0 2.152257 -2.387078 0.322131 46 1 0 -0.790819 -2.065534 -1.169881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.836881 0.000000 3 C 2.799249 1.400907 0.000000 4 C 4.100002 2.415194 1.389432 0.000000 5 C 4.631078 2.794474 2.415216 1.392314 0.000000 6 C 4.126630 2.419845 2.788110 2.406740 1.389725 7 C 2.830709 1.397267 2.415812 2.779100 2.410079 8 H 2.974396 2.157684 3.401767 3.861581 3.385487 9 H 4.976686 3.398694 3.871743 3.391447 2.150212 10 H 5.714765 3.878211 3.396191 2.151253 1.083739 11 H 4.940103 3.394541 2.141097 1.083612 2.150416 12 H 2.902441 2.151575 1.083351 2.153731 3.399710 13 C 1.825473 2.927276 4.229416 5.322375 5.444427 14 C 2.786492 3.528524 4.759060 5.714090 5.715114 15 C 4.089372 4.780642 6.060579 6.918664 6.737169 16 C 4.619314 5.428061 6.795346 7.673692 7.428364 17 C 4.115674 5.060357 6.439202 7.389442 7.223114 18 C 2.821781 3.897536 5.231116 6.274885 6.280322 19 H 2.964659 4.059231 5.293101 6.355410 6.438016 20 H 4.967012 5.907287 7.276502 8.204527 7.996544 21 H 5.702793 6.463263 7.832904 8.657219 8.324661 22 H 4.929106 5.476793 6.672470 7.437422 7.200905 23 H 2.900624 3.397809 4.421729 5.322508 5.410881 24 C 1.832182 2.905103 3.580690 4.809132 5.401387 25 C 2.780623 4.174257 4.708629 5.995792 6.717471 26 C 4.086696 5.281206 5.718378 6.902280 7.610435 27 C 4.620629 5.426112 5.826043 6.825467 7.406458 28 C 4.123635 4.526164 4.959889 5.811367 6.239595 29 C 2.833294 3.162070 3.747547 4.694924 5.108558 30 H 2.980896 2.690588 3.307228 4.026260 4.227343 31 H 4.978711 5.082435 5.447459 6.085813 6.375205 32 H 5.704224 6.464785 6.806373 7.737835 8.307421 33 H 4.924706 6.246227 6.639705 7.856044 8.627807 34 H 2.873865 4.507207 5.024944 6.385901 7.178597 35 C 1.709480 3.032193 3.496434 4.828637 5.612278 36 C 2.728757 3.659166 3.583694 4.861120 5.919524 37 O 3.931164 4.918238 4.805999 5.995176 7.068362 38 C 5.108327 5.889176 5.479075 6.534180 7.750582 39 C 6.310710 7.188555 6.853477 7.877755 9.050308 40 H 7.213248 7.991879 7.515590 8.456932 9.693454 41 H 6.463658 7.234077 6.928576 7.880256 8.976482 42 H 6.445930 7.561873 7.396512 8.524968 9.654620 43 H 5.255638 6.121024 5.693996 6.786971 8.048867 44 H 5.277790 5.713970 5.075512 5.962397 7.226709 45 O 3.074500 3.603072 3.160090 4.352801 5.562069 46 H 2.407940 3.782450 4.393579 5.664131 6.326348 6 7 8 9 10 6 C 0.000000 7 C 1.392113 0.000000 8 H 2.140668 1.082555 0.000000 9 H 1.083643 2.146019 2.457292 0.000000 10 H 2.148400 3.392660 4.278980 2.479003 0.000000 11 H 3.389684 3.862707 4.945191 4.288661 2.479137 12 H 3.871449 3.395635 4.296063 4.955073 4.294451 13 C 4.517027 3.144486 2.636541 5.052783 6.482255 14 C 4.749110 3.530878 2.971375 5.163375 6.685961 15 C 5.624167 4.514796 3.727001 5.812081 7.637521 16 C 6.213302 5.076258 4.134311 6.307706 8.328457 17 C 6.037043 4.815185 3.897963 6.215042 8.166385 18 C 5.231545 3.907166 3.183146 5.613733 7.284192 19 H 5.477440 4.188198 3.593722 5.909470 7.439583 20 H 6.785058 5.615826 4.675085 6.890383 8.912290 21 H 7.062489 6.011463 5.023526 7.038032 9.175281 22 H 6.119726 5.151749 4.419040 6.231300 8.033007 23 H 4.620137 3.535089 3.247322 5.117697 6.352216 24 C 4.983450 3.806743 3.926857 5.802868 6.436295 25 C 6.358741 5.159664 5.227166 7.189800 7.750863 26 C 7.291471 6.180117 6.234867 8.079849 8.589406 27 C 7.099031 6.141750 6.213832 7.808027 8.302452 28 C 5.902910 5.063410 5.174235 6.558019 7.092699 29 C 4.698764 3.747325 3.899196 5.420377 6.046127 30 H 3.766514 2.978796 3.203207 4.431136 5.119442 31 H 6.067445 5.423686 5.544234 6.616521 7.114204 32 H 8.032451 7.137538 7.199312 8.704456 9.153852 33 H 8.332787 7.195605 7.231631 9.134883 9.611999 34 H 6.831118 5.576948 5.628425 7.690326 8.236712 35 C 5.339894 4.170767 4.401460 6.245382 6.659009 36 C 5.967551 4.982156 5.439443 6.973478 6.901391 37 O 7.147429 6.184333 6.592701 8.131720 8.008910 38 C 8.046344 7.218004 7.752537 9.077943 8.608133 39 C 9.307880 8.460648 8.924676 10.305992 9.889827 40 H 10.067569 9.293820 9.825169 11.088824 10.478857 41 H 9.215730 8.418167 8.866529 10.170465 9.782837 42 H 9.784309 8.819840 9.173975 10.762262 10.552812 43 H 8.356858 7.498835 8.034646 9.410171 8.919849 44 H 7.687641 7.025158 7.684144 8.731448 7.999874 45 O 5.825086 4.998457 5.624773 6.886187 6.487933 46 H 5.924119 4.719692 4.768737 6.736530 7.361295 11 12 13 14 15 11 H 0.000000 12 H 2.474059 0.000000 13 C 6.299545 4.588643 0.000000 14 C 6.684898 5.179864 1.399767 0.000000 15 C 7.921686 6.545680 2.418466 1.388857 0.000000 16 C 8.715962 7.296608 2.794270 2.410511 1.392311 17 C 8.427529 6.894502 2.417111 2.781204 2.407036 18 C 7.276124 5.612107 1.395091 2.411359 2.782108 19 H 7.312189 5.601594 2.152331 3.395579 3.864179 20 H 9.243053 7.729451 3.395515 3.864568 3.390886 21 H 9.708277 8.362177 3.877810 3.391958 2.150252 22 H 8.408559 7.169633 3.397836 2.142998 1.083389 23 H 6.218413 4.796835 2.155984 1.083027 2.143163 24 C 5.536999 3.508381 2.948149 4.258422 5.359453 25 C 6.613602 4.384137 3.726610 4.990167 6.008540 26 C 7.448303 5.374812 4.923672 6.246801 7.166450 27 C 7.362361 5.629896 5.429090 6.817466 7.703992 28 C 6.411997 4.977563 4.933775 6.308544 7.217085 29 C 5.416007 3.883677 3.739787 5.067045 6.069078 30 H 4.821926 3.720734 3.781117 4.981442 5.963905 31 H 6.647205 5.573243 5.710763 7.056654 7.907528 32 H 8.216766 6.587868 6.462434 7.855310 8.687870 33 H 8.350916 6.194286 5.696797 6.959784 7.827166 34 H 6.978530 4.590324 3.743875 4.826377 5.841041 35 C 5.456929 3.171096 2.825437 3.255636 4.556173 36 C 5.226422 2.857566 4.181619 4.646826 5.959583 37 O 6.259758 4.048436 5.110289 5.341050 6.544507 38 C 6.569980 4.550252 6.458528 6.743676 7.970067 39 C 7.903931 5.977412 7.438638 7.541201 8.644535 40 H 8.357627 6.574778 8.441283 8.587096 9.715866 41 H 7.925184 6.150819 7.458349 7.360868 8.409727 42 H 8.648814 6.551885 7.414335 7.541044 8.552171 43 H 6.799386 4.696542 6.700867 7.187199 8.427342 44 H 5.857440 4.122643 6.749677 6.999228 8.283754 45 O 4.554730 2.204882 4.798093 5.447615 6.807238 46 H 6.329026 4.161673 2.831392 2.898336 4.043003 16 17 18 19 20 16 C 0.000000 17 C 1.389557 0.000000 18 C 2.411296 1.392069 0.000000 19 H 3.388281 2.144027 1.082112 0.000000 20 H 2.149054 1.083373 2.145313 2.462005 0.000000 21 H 1.083541 2.148533 3.393582 4.282319 2.478082 22 H 2.151335 3.390331 3.865490 4.947565 4.288475 23 H 3.389766 3.864216 3.394870 4.294513 4.947585 24 C 5.476982 4.540996 3.161338 2.633455 5.072830 25 C 6.036465 5.050872 3.776816 3.159119 5.466567 26 C 7.006503 5.867054 4.693211 3.849654 6.062524 27 C 7.443448 6.206254 5.057464 4.080772 6.288043 28 C 7.005653 5.806780 4.623113 3.695218 5.956766 29 C 6.036189 4.981673 3.689960 2.969862 5.350333 30 H 5.993211 5.045356 3.829705 3.284040 5.464045 31 H 7.631651 6.415380 5.325724 4.394202 6.474818 32 H 8.337502 7.050244 5.987943 4.964787 7.010404 33 H 7.635506 6.514840 5.435949 4.626415 6.650105 34 H 5.984179 5.159112 3.968707 3.579107 5.660928 35 C 5.329767 5.082504 3.956891 4.231764 5.993338 36 C 6.744162 6.438044 5.244172 5.351476 7.302392 37 O 7.408051 7.248612 6.182089 6.377706 8.126347 38 C 8.832039 8.622372 7.501487 7.597521 9.471973 39 C 9.552589 9.477291 8.481599 8.666871 10.333524 40 H 10.621276 10.509735 9.474480 9.604191 11.352324 41 H 9.427841 9.508396 8.594017 8.907430 10.423962 42 H 9.365443 9.269269 8.343938 8.514230 10.067928 43 H 9.157504 8.788246 7.604532 7.547466 9.555865 44 H 9.221234 9.039126 7.877099 7.986584 9.928676 45 O 7.518564 7.068793 5.768308 5.697764 7.874357 46 H 4.897536 4.860656 3.958886 4.430660 5.806753 21 22 23 24 25 21 H 0.000000 22 H 2.479343 0.000000 23 H 4.283095 2.462064 0.000000 24 C 6.516192 6.338935 4.626668 0.000000 25 C 7.027159 6.983627 5.377276 1.395458 0.000000 26 C 7.932451 8.182131 6.714048 2.414353 1.389629 27 C 8.346323 8.756338 7.337959 2.789468 2.409818 28 C 7.929512 8.259349 6.813411 2.415729 2.782883 29 C 7.024722 7.074095 5.500251 1.396375 2.411937 30 H 6.965064 6.919202 5.366663 2.155281 3.396152 31 H 8.508192 8.944621 7.577659 3.395795 3.866360 32 H 9.191089 9.750958 8.405811 3.873150 3.391733 33 H 8.515727 8.819378 7.419302 3.394325 2.144713 34 H 6.960998 6.740329 5.123298 2.144252 1.083177 35 C 6.365749 5.186320 2.981968 2.977822 3.278110 36 C 7.780479 6.540521 4.254583 3.506514 3.577323 37 O 8.379998 6.982952 4.838988 4.745985 4.573997 38 C 9.811608 8.394510 6.204190 5.678120 5.398733 39 C 10.457780 8.940518 6.949328 6.982172 6.593064 40 H 11.537308 10.015529 7.981623 7.768439 7.340312 41 H 10.293976 8.580270 6.657093 7.391549 7.151695 42 H 10.226884 8.867588 7.057477 7.017966 6.456528 43 H 10.156568 8.959913 6.779716 5.461611 4.996869 44 H 10.223990 8.677346 6.364422 5.932212 5.863891 45 O 8.586002 7.453956 5.101722 3.413450 3.558178 46 H 5.862836 4.556793 2.585736 3.755314 3.920573 26 27 28 29 30 26 C 0.000000 27 C 1.391536 0.000000 28 C 2.409190 1.391189 0.000000 29 C 2.782519 2.410052 1.390741 0.000000 30 H 3.865164 3.388225 2.143282 1.082769 0.000000 31 H 3.392442 2.150481 1.083504 2.145687 2.463182 32 H 2.149695 1.083690 2.148849 3.391856 4.281662 33 H 1.083440 2.150279 3.392019 3.865902 4.948489 34 H 2.152717 3.394760 3.865895 3.390002 4.287104 35 C 4.647932 5.535453 5.365595 4.234174 4.552953 36 C 4.784472 5.703424 5.659467 4.682787 5.073212 37 O 5.711183 6.779905 6.897389 5.989547 6.429024 38 C 6.340580 7.375062 7.580623 6.812000 7.277346 39 C 7.518480 8.655295 8.954455 8.192828 8.683578 40 H 8.156042 9.255592 9.596992 8.913963 9.413715 41 H 8.196782 9.315822 9.501417 8.615876 9.008589 42 H 7.327666 8.561860 8.992266 8.298200 8.885179 43 H 5.747946 6.781121 7.127793 6.536942 7.115241 44 H 6.816729 7.707202 7.757704 6.934370 7.268626 45 O 4.567523 5.299562 5.201626 4.340814 4.711343 46 H 5.283293 6.265698 6.167271 5.049129 5.368409 31 32 33 34 35 31 H 0.000000 32 H 2.477651 0.000000 33 H 4.289126 2.478080 0.000000 34 H 4.949314 4.290931 2.477978 0.000000 35 C 6.322762 6.579644 5.213930 2.799345 0.000000 36 C 6.607571 6.675988 5.232866 3.062696 1.417469 37 O 7.879635 7.697445 5.954196 3.821820 2.320354 38 C 8.521113 8.195166 6.469719 4.705039 3.637890 39 C 9.929338 9.446738 7.514009 5.760911 4.692256 40 H 10.539629 9.982721 8.094158 6.555825 5.654846 41 H 10.470146 10.170463 8.276554 6.317711 4.802866 42 H 10.012232 9.317674 7.201823 5.521890 4.807230 43 H 8.061360 7.511448 5.773554 4.351824 3.962678 44 H 8.621298 8.541878 7.063157 5.321265 3.957865 45 O 6.065649 6.216225 5.074349 3.331326 2.367941 46 H 7.143652 7.295858 5.746168 3.268793 1.078485 36 37 38 39 40 36 C 0.000000 37 O 1.373022 0.000000 38 C 2.381169 1.436529 0.000000 39 C 3.660390 2.382140 1.515296 0.000000 40 H 4.502831 3.336737 2.148952 1.092888 0.000000 41 H 3.946383 2.646241 2.161646 1.091884 1.771136 42 H 3.950340 2.646698 2.161936 1.091948 1.771045 43 H 2.649823 2.072499 1.092400 2.170274 2.508083 44 H 2.644585 2.072302 1.092391 2.170064 2.507928 45 O 1.232560 2.268730 2.645026 4.133973 4.752549 46 H 2.178754 2.521943 3.955675 4.704006 5.752857 41 42 43 44 45 41 H 0.000000 42 H 1.769580 0.000000 43 H 3.077671 2.521685 0.000000 44 H 2.521048 3.077750 1.760312 0.000000 45 O 4.566663 4.567345 2.596131 2.595810 0.000000 46 H 4.669697 4.674688 4.416560 4.411586 3.315296 46 46 H 0.000000 Stoichiometry C22H21O2P Framework group C1[X(C22H21O2P)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.213610 0.033014 -0.198699 2 6 0 -0.691370 -1.647638 0.368123 3 6 0 0.269410 -2.453727 0.992352 4 6 0 -0.069020 -3.733402 1.414750 5 6 0 -1.358641 -4.222558 1.224641 6 6 0 -2.315377 -3.425532 0.607598 7 6 0 -1.984627 -2.142383 0.180851 8 1 0 -2.739100 -1.534839 -0.302457 9 1 0 -3.320855 -3.799281 0.453949 10 1 0 -1.615586 -5.222110 1.555343 11 1 0 0.680636 -4.351318 1.894760 12 1 0 1.272011 -2.070700 1.139762 13 6 0 -1.550782 0.593079 -1.308047 14 6 0 -1.653181 0.027860 -2.584522 15 6 0 -2.648611 0.446327 -3.457980 16 6 0 -3.554410 1.428876 -3.067269 17 6 0 -3.460311 1.990983 -1.799969 18 6 0 -2.463254 1.575230 -0.921970 19 1 0 -2.394981 2.023922 0.060364 20 1 0 -4.160710 2.757440 -1.490642 21 1 0 -4.330235 1.754127 -3.750181 22 1 0 -2.716898 0.004303 -4.444734 23 1 0 -0.953562 -0.738265 -2.895220 24 6 0 -0.282524 1.069853 1.310310 25 6 0 0.481995 2.236643 1.347915 26 6 0 0.429165 3.071430 2.457604 27 6 0 -0.385313 2.745750 3.537849 28 6 0 -1.143864 1.579917 3.508872 29 6 0 -1.091121 0.741651 2.400409 30 1 0 -1.672196 -0.171960 2.392874 31 1 0 -1.771285 1.317357 4.352308 32 1 0 -0.421727 3.394532 4.405109 33 1 0 1.031780 3.971466 2.482781 34 1 0 1.127033 2.474011 0.510744 35 6 0 1.236189 0.181626 -1.092187 36 6 0 2.496776 -0.073485 -0.496321 37 8 0 3.541866 0.171175 -1.352544 38 6 0 4.855506 -0.067373 -0.822392 39 6 0 5.855039 0.250349 -1.916059 40 1 0 6.871426 0.080969 -1.551815 41 1 0 5.693275 -0.384265 -2.789734 42 1 0 5.772589 1.292770 -2.230560 43 1 0 5.009193 0.560214 0.058433 44 1 0 4.930672 -1.107881 -0.498337 45 8 0 2.698076 -0.459975 0.656635 46 1 0 1.163093 0.523829 -2.112326 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2096902 0.1567637 0.1541954 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 859 symmetry adapted cartesian basis functions of A symmetry. There are 809 symmetry adapted basis functions of A symmetry. 809 basis functions, 1232 primitive gaussians, 859 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2270.2507988157 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.26D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 9.89D-07 NBFU= 803 Initial guess from the checkpoint file: "/scratch/webmo-13362/124567/Gau-8359.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003620 0.000062 0.000860 Ang= 0.43 deg. ExpMin= 3.48D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1343.09697657 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000002208 -0.000007989 0.000028928 2 6 0.000115701 -0.000099430 0.000049662 3 6 -0.000035844 0.000041502 -0.000019208 4 6 -0.000008831 -0.000011373 0.000003725 5 6 0.000009037 -0.000004246 -0.000002566 6 6 0.000010119 0.000016272 -0.000033410 7 6 -0.000061138 0.000074703 0.000039780 8 1 0.000009327 -0.000010678 0.000010701 9 1 0.000001296 -0.000002966 0.000008031 10 1 -0.000004366 0.000006726 0.000000750 11 1 -0.000003418 0.000004975 0.000006041 12 1 0.000003981 -0.000006915 -0.000013949 13 6 -0.000033450 0.000033060 -0.000020410 14 6 0.000015421 -0.000031093 0.000002022 15 6 0.000021531 0.000007444 -0.000016767 16 6 -0.000006080 0.000016430 -0.000008730 17 6 -0.000001810 0.000011610 -0.000004406 18 6 -0.000015304 -0.000024593 0.000008754 19 1 0.000012284 0.000017187 -0.000007634 20 1 -0.000000448 0.000002324 -0.000005924 21 1 0.000006744 0.000005259 -0.000007030 22 1 -0.000004992 0.000007508 0.000000732 23 1 0.000008388 0.000014110 0.000008167 24 6 0.000009914 -0.000009922 -0.000035139 25 6 -0.000010527 -0.000001767 -0.000010343 26 6 -0.000000360 0.000001364 0.000007300 27 6 0.000006589 -0.000014034 0.000001333 28 6 -0.000024954 -0.000011704 0.000010627 29 6 0.000032663 0.000019414 0.000003085 30 1 -0.000002522 -0.000004640 -0.000005431 31 1 0.000003752 0.000001461 0.000000108 32 1 0.000003746 -0.000004386 -0.000001807 33 1 0.000001143 -0.000007831 -0.000002232 34 1 -0.000010479 -0.000010110 0.000021111 35 6 -0.000031063 -0.000005684 -0.000062945 36 6 -0.000045608 -0.000141491 -0.000099553 37 8 0.000020318 0.000099517 0.000075021 38 6 0.000019134 -0.000019337 -0.000036061 39 6 -0.000003809 -0.000003305 0.000014587 40 1 -0.000007052 -0.000004123 0.000003005 41 1 -0.000004011 -0.000004386 0.000001037 42 1 -0.000004571 0.000000682 0.000000607 43 1 -0.000014154 -0.000006182 0.000018760 44 1 -0.000011609 -0.000000778 0.000015623 45 8 0.000029640 0.000051380 0.000050150 46 1 0.000003466 0.000016036 0.000003899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141491 RMS 0.000029294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000122300 RMS 0.000019629 Search for a local minimum. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 DE= -3.63D-06 DEPred=-2.28D-06 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 1.68D-02 DXNew= 2.1507D+00 5.0445D-02 Trust test= 1.59D+00 RLast= 1.68D-02 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 0 1 0 1 1 1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00090 0.00322 0.00475 0.01233 0.01338 Eigenvalues --- 0.01505 0.01636 0.01857 0.02131 0.02180 Eigenvalues --- 0.02212 0.02642 0.02785 0.02814 0.02824 Eigenvalues --- 0.02829 0.02830 0.02834 0.02839 0.02844 Eigenvalues --- 0.02848 0.02854 0.02856 0.02858 0.02859 Eigenvalues --- 0.02860 0.02861 0.02863 0.02864 0.02865 Eigenvalues --- 0.02867 0.02869 0.02873 0.02903 0.02941 Eigenvalues --- 0.03057 0.05320 0.05504 0.05603 0.05623 Eigenvalues --- 0.06560 0.07523 0.08122 0.09317 0.11340 Eigenvalues --- 0.13665 0.13927 0.15839 0.15939 0.15991 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16002 0.16007 0.16013 Eigenvalues --- 0.16022 0.16025 0.16032 0.16136 0.16311 Eigenvalues --- 0.16599 0.17892 0.19082 0.21977 0.21979 Eigenvalues --- 0.21995 0.22014 0.22077 0.22101 0.22244 Eigenvalues --- 0.23426 0.23612 0.23724 0.24116 0.25088 Eigenvalues --- 0.25796 0.25918 0.26070 0.26219 0.27077 Eigenvalues --- 0.27621 0.29122 0.30914 0.31800 0.31995 Eigenvalues --- 0.32123 0.32142 0.32430 0.33190 0.33211 Eigenvalues --- 0.33220 0.33237 0.33250 0.33258 0.33265 Eigenvalues --- 0.33273 0.33283 0.33321 0.33327 0.33439 Eigenvalues --- 0.33513 0.33630 0.33728 0.35906 0.42257 Eigenvalues --- 0.44086 0.47456 0.50399 0.50457 0.50721 Eigenvalues --- 0.50851 0.50981 0.51123 0.54513 0.56108 Eigenvalues --- 0.56134 0.56330 0.56557 0.56665 0.56688 Eigenvalues --- 0.56731 0.56786 0.56930 0.57054 0.57584 Eigenvalues --- 0.58454 0.92044 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.75144394D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.44229 -0.73656 0.26609 0.01219 0.01599 Iteration 1 RMS(Cart)= 0.00119126 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.47120 0.00005 0.00018 0.00008 0.00026 3.47146 R2 3.44964 0.00004 0.00016 0.00007 0.00023 3.44988 R3 3.46232 -0.00002 -0.00012 0.00003 -0.00009 3.46223 R4 3.23045 0.00001 0.00005 0.00019 0.00024 3.23069 R5 2.64733 -0.00005 -0.00008 -0.00005 -0.00013 2.64720 R6 2.64045 0.00008 0.00006 0.00012 0.00018 2.64063 R7 2.62565 0.00001 0.00003 0.00001 0.00004 2.62568 R8 2.04724 0.00001 0.00002 -0.00004 -0.00001 2.04722 R9 2.63109 0.00000 -0.00002 -0.00001 -0.00003 2.63106 R10 2.04773 0.00000 -0.00001 0.00001 0.00000 2.04772 R11 2.62620 0.00000 0.00001 0.00003 0.00003 2.62623 R12 2.04797 0.00000 0.00002 -0.00002 0.00001 2.04797 R13 2.63071 -0.00002 0.00000 -0.00007 -0.00006 2.63065 R14 2.04779 0.00000 0.00000 -0.00001 -0.00001 2.04778 R15 2.04573 -0.00002 -0.00006 0.00001 -0.00005 2.04568 R16 2.64518 -0.00002 -0.00003 0.00000 -0.00004 2.64514 R17 2.63634 0.00001 0.00001 0.00002 0.00003 2.63637 R18 2.62456 0.00001 -0.00001 0.00004 0.00002 2.62458 R19 2.04662 -0.00001 0.00000 -0.00003 -0.00003 2.04660 R20 2.63109 0.00001 0.00003 0.00000 0.00003 2.63112 R21 2.04731 0.00000 0.00000 0.00001 0.00001 2.04732 R22 2.62588 -0.00001 -0.00002 0.00001 -0.00002 2.62586 R23 2.04760 0.00000 0.00001 -0.00001 -0.00001 2.04759 R24 2.63063 0.00001 0.00001 0.00001 0.00002 2.63064 R25 2.04728 0.00000 0.00002 -0.00001 0.00000 2.04728 R26 2.04490 0.00002 0.00005 -0.00001 0.00004 2.04494 R27 2.63703 -0.00003 0.00000 -0.00005 -0.00005 2.63698 R28 2.63877 0.00000 0.00003 0.00001 0.00005 2.63881 R29 2.62602 -0.00001 -0.00002 0.00001 -0.00001 2.62601 R30 2.04691 0.00000 0.00002 -0.00002 -0.00001 2.04690 R31 2.62962 0.00000 -0.00001 0.00001 0.00001 2.62963 R32 2.04740 0.00000 0.00001 -0.00001 0.00000 2.04741 R33 2.62897 0.00001 0.00002 0.00001 0.00003 2.62899 R34 2.04788 0.00000 0.00000 0.00000 0.00000 2.04787 R35 2.62812 -0.00003 -0.00004 -0.00002 -0.00006 2.62806 R36 2.04753 0.00000 0.00001 0.00000 0.00001 2.04753 R37 2.04614 0.00000 -0.00003 0.00002 -0.00001 2.04613 R38 2.67863 0.00002 -0.00008 0.00004 -0.00004 2.67859 R39 2.03804 -0.00001 -0.00004 0.00000 -0.00004 2.03800 R40 2.59464 -0.00010 -0.00028 -0.00011 -0.00039 2.59424 R41 2.32920 0.00006 0.00012 0.00010 0.00022 2.32942 R42 2.71465 0.00002 -0.00003 0.00009 0.00006 2.71470 R43 2.86349 0.00000 -0.00001 0.00000 -0.00001 2.86348 R44 2.06434 -0.00002 0.00001 -0.00008 -0.00007 2.06427 R45 2.06432 0.00001 0.00002 0.00001 0.00003 2.06435 R46 2.06526 0.00000 0.00001 -0.00002 -0.00001 2.06525 R47 2.06336 0.00000 0.00001 -0.00002 0.00000 2.06336 R48 2.06348 0.00000 -0.00001 0.00002 0.00001 2.06349 A1 1.85221 0.00004 0.00015 0.00012 0.00027 1.85248 A2 1.82745 0.00000 0.00004 0.00002 0.00006 1.82751 A3 2.05038 -0.00001 0.00012 0.00013 0.00025 2.05063 A4 1.87480 -0.00002 -0.00002 -0.00017 -0.00019 1.87460 A5 1.85140 0.00000 -0.00017 0.00001 -0.00016 1.85124 A6 1.99674 -0.00002 -0.00012 -0.00011 -0.00023 1.99651 A7 2.07783 -0.00002 0.00011 0.00017 0.00028 2.07811 A8 2.12156 0.00002 -0.00012 -0.00019 -0.00031 2.12125 A9 2.08375 0.00000 0.00001 0.00002 0.00003 2.08379 A10 2.09251 0.00001 0.00001 0.00000 0.00000 2.09251 A11 2.08507 -0.00001 -0.00010 0.00000 -0.00010 2.08497 A12 2.10561 0.00001 0.00009 0.00000 0.00009 2.10570 A13 2.10328 0.00000 -0.00002 0.00000 -0.00002 2.10326 A14 2.08444 0.00001 0.00003 0.00001 0.00005 2.08448 A15 2.09547 -0.00001 -0.00001 -0.00001 -0.00003 2.09545 A16 2.09070 0.00001 0.00004 0.00000 0.00004 2.09074 A17 2.09667 0.00000 0.00000 0.00002 0.00002 2.09670 A18 2.09581 -0.00001 -0.00005 -0.00002 -0.00006 2.09575 A19 2.09574 0.00000 -0.00005 0.00004 -0.00001 2.09573 A20 2.09894 -0.00001 -0.00008 -0.00001 -0.00009 2.09885 A21 2.08850 0.00001 0.00013 -0.00003 0.00010 2.08860 A22 2.10039 -0.00001 0.00001 -0.00005 -0.00004 2.10035 A23 2.10155 0.00001 -0.00014 0.00008 -0.00006 2.10149 A24 2.08123 0.00001 0.00013 -0.00003 0.00010 2.08134 A25 2.07588 -0.00002 -0.00011 0.00000 -0.00010 2.07577 A26 2.12577 0.00001 0.00006 0.00003 0.00008 2.12585 A27 2.08150 0.00000 0.00005 -0.00003 0.00002 2.08152 A28 2.09934 -0.00001 -0.00004 -0.00001 -0.00006 2.09928 A29 2.09439 0.00000 0.00002 -0.00005 -0.00004 2.09435 A30 2.08945 0.00002 0.00003 0.00007 0.00009 2.08955 A31 2.09720 0.00002 0.00002 0.00004 0.00006 2.09726 A32 2.08869 0.00000 -0.00001 0.00001 0.00000 2.08869 A33 2.09729 -0.00001 -0.00001 -0.00005 -0.00006 2.09723 A34 2.09133 -0.00001 -0.00001 -0.00002 -0.00003 2.09131 A35 2.09530 0.00001 0.00007 -0.00001 0.00005 2.09535 A36 2.09655 0.00000 -0.00006 0.00003 -0.00003 2.09652 A37 2.09776 -0.00001 0.00000 -0.00002 -0.00002 2.09774 A38 2.09764 0.00000 -0.00002 0.00000 -0.00002 2.09762 A39 2.08778 0.00001 0.00002 0.00002 0.00004 2.08782 A40 2.09923 0.00001 -0.00002 0.00005 0.00003 2.09925 A41 2.09655 0.00001 -0.00004 0.00009 0.00005 2.09660 A42 2.08738 -0.00002 0.00006 -0.00013 -0.00007 2.08730 A43 2.06549 -0.00004 0.00004 -0.00011 -0.00006 2.06542 A44 2.13145 0.00002 -0.00004 0.00007 0.00003 2.13148 A45 2.08603 0.00002 0.00000 0.00003 0.00004 2.08606 A46 2.09784 -0.00001 0.00000 -0.00003 -0.00003 2.09781 A47 2.08135 -0.00002 -0.00003 -0.00010 -0.00013 2.08122 A48 2.10387 0.00003 0.00003 0.00013 0.00016 2.10403 A49 2.09621 0.00000 0.00000 0.00000 0.00001 2.09621 A50 2.09030 0.00000 -0.00001 -0.00001 -0.00003 2.09027 A51 2.09663 0.00001 0.00001 0.00001 0.00002 2.09665 A52 2.09336 0.00000 0.00000 0.00001 0.00001 2.09337 A53 2.09533 0.00000 -0.00002 0.00000 -0.00002 2.09531 A54 2.09445 0.00000 0.00002 -0.00002 0.00001 2.09446 A55 2.09559 -0.00001 0.00001 -0.00003 -0.00002 2.09557 A56 2.09739 0.00000 0.00003 -0.00001 0.00001 2.09741 A57 2.09017 0.00000 -0.00003 0.00004 0.00000 2.09017 A58 2.09729 -0.00001 -0.00001 0.00000 -0.00001 2.09728 A59 2.09861 0.00000 -0.00001 -0.00002 -0.00003 2.09858 A60 2.08722 0.00001 0.00002 0.00002 0.00004 2.08726 A61 2.11632 -0.00012 -0.00045 -0.00019 -0.00062 2.11570 A62 2.05386 0.00005 0.00004 0.00008 0.00013 2.05399 A63 2.11182 0.00007 0.00041 0.00010 0.00052 2.11233 A64 1.96351 0.00008 0.00037 0.00004 0.00041 1.96392 A65 2.20794 -0.00009 -0.00026 -0.00023 -0.00049 2.20745 A66 2.11168 0.00002 -0.00011 0.00019 0.00008 2.11176 A67 2.02229 0.00001 -0.00009 0.00030 0.00021 2.02250 A68 1.87761 0.00001 0.00005 -0.00002 0.00003 1.87764 A69 1.90797 0.00000 0.00004 -0.00002 0.00003 1.90800 A70 1.90771 -0.00001 -0.00013 0.00003 -0.00010 1.90761 A71 1.94841 0.00000 0.00005 0.00001 0.00006 1.94847 A72 1.94812 0.00000 -0.00001 0.00002 0.00001 1.94813 A73 1.87375 0.00000 0.00000 -0.00003 -0.00003 1.87372 A74 1.91815 0.00000 0.00004 -0.00004 0.00000 1.91815 A75 1.93684 0.00001 0.00004 0.00002 0.00005 1.93689 A76 1.93717 -0.00001 -0.00007 0.00005 -0.00003 1.93715 A77 1.89060 0.00000 -0.00001 -0.00001 -0.00002 1.89058 A78 1.89038 0.00000 0.00001 -0.00001 0.00000 1.89038 A79 1.88936 0.00000 0.00000 0.00000 0.00000 1.88936 D1 2.89718 0.00001 0.00011 0.00038 0.00049 2.89767 D2 -0.23484 0.00000 -0.00010 0.00039 0.00029 -0.23455 D3 -1.40586 0.00001 0.00017 0.00024 0.00041 -1.40544 D4 1.74531 0.00000 -0.00004 0.00026 0.00022 1.74552 D5 0.83110 -0.00002 0.00014 0.00021 0.00035 0.83145 D6 -2.30092 -0.00003 -0.00007 0.00022 0.00015 -2.30077 D7 -1.27948 0.00000 -0.00047 -0.00026 -0.00073 -1.28022 D8 1.87207 0.00000 -0.00028 0.00001 -0.00027 1.87180 D9 3.05645 -0.00002 -0.00058 -0.00025 -0.00084 3.05561 D10 -0.07518 -0.00001 -0.00039 0.00001 -0.00037 -0.07555 D11 0.91393 0.00001 -0.00034 -0.00003 -0.00037 0.91356 D12 -2.21769 0.00002 -0.00014 0.00023 0.00009 -2.21760 D13 2.72560 -0.00003 -0.00009 -0.00011 -0.00020 2.72540 D14 -0.43889 -0.00003 0.00018 -0.00025 -0.00007 -0.43896 D15 -1.59348 0.00002 0.00009 -0.00004 0.00005 -1.59343 D16 1.52522 0.00002 0.00036 -0.00018 0.00018 1.52540 D17 0.45651 0.00000 -0.00021 -0.00021 -0.00042 0.45609 D18 -2.70798 0.00000 0.00007 -0.00036 -0.00029 -2.70826 D19 -1.16054 0.00004 0.00083 0.00041 0.00124 -1.15930 D20 2.03286 0.00003 0.00025 0.00043 0.00068 2.03354 D21 3.05613 -0.00001 0.00069 0.00017 0.00086 3.05700 D22 -0.03365 -0.00002 0.00011 0.00019 0.00031 -0.03334 D23 0.99281 0.00002 0.00090 0.00044 0.00134 0.99415 D24 -2.09698 0.00001 0.00032 0.00047 0.00079 -2.09619 D25 -3.12927 0.00000 -0.00002 -0.00005 -0.00007 -3.12934 D26 0.01125 0.00000 -0.00034 0.00018 -0.00016 0.01109 D27 0.00296 0.00000 0.00019 -0.00006 0.00012 0.00309 D28 -3.13970 0.00000 -0.00014 0.00017 0.00003 -3.13967 D29 3.12946 0.00000 0.00006 0.00017 0.00023 3.12969 D30 -0.00613 0.00000 -0.00004 0.00026 0.00022 -0.00591 D31 -0.00254 0.00000 -0.00015 0.00018 0.00004 -0.00250 D32 -3.13812 0.00000 -0.00025 0.00027 0.00002 -3.13810 D33 -0.00178 -0.00001 -0.00010 -0.00009 -0.00019 -0.00197 D34 3.13922 0.00000 -0.00011 0.00008 -0.00003 3.13919 D35 3.14089 0.00000 0.00023 -0.00032 -0.00009 3.14080 D36 -0.00129 0.00000 0.00022 -0.00015 0.00007 -0.00122 D37 0.00014 0.00000 -0.00002 0.00012 0.00009 0.00023 D38 3.14019 0.00000 0.00004 0.00003 0.00007 3.14026 D39 -3.14086 0.00000 -0.00002 -0.00005 -0.00007 -3.14093 D40 -0.00081 0.00000 0.00005 -0.00014 -0.00009 -0.00090 D41 0.00030 0.00000 0.00007 0.00000 0.00007 0.00037 D42 3.13941 0.00000 0.00009 -0.00017 -0.00008 3.13932 D43 -3.13975 0.00000 0.00000 0.00009 0.00009 -3.13966 D44 -0.00064 0.00000 0.00002 -0.00009 -0.00007 -0.00071 D45 0.00091 0.00000 0.00002 -0.00015 -0.00013 0.00078 D46 3.13657 0.00000 0.00012 -0.00024 -0.00012 3.13645 D47 -3.13821 0.00000 0.00000 0.00002 0.00002 -3.13819 D48 -0.00255 0.00000 0.00010 -0.00007 0.00003 -0.00252 D49 -3.12624 0.00001 0.00010 0.00045 0.00056 -3.12568 D50 0.01390 0.00001 0.00018 0.00040 0.00058 0.01449 D51 0.00565 0.00000 -0.00009 0.00019 0.00010 0.00575 D52 -3.13740 0.00000 -0.00001 0.00015 0.00013 -3.13726 D53 3.12702 -0.00001 -0.00015 -0.00039 -0.00054 3.12648 D54 -0.00647 -0.00001 -0.00020 -0.00023 -0.00043 -0.00690 D55 -0.00458 0.00000 0.00005 -0.00012 -0.00007 -0.00465 D56 -3.13807 0.00000 0.00000 0.00004 0.00004 -3.13803 D57 -0.00347 0.00000 0.00010 -0.00014 -0.00004 -0.00351 D58 3.13833 0.00000 0.00016 -0.00008 0.00007 3.13840 D59 3.13957 0.00000 0.00002 -0.00009 -0.00007 3.13950 D60 -0.00182 0.00000 0.00008 -0.00003 0.00004 -0.00177 D61 0.00018 0.00000 -0.00007 0.00001 -0.00006 0.00012 D62 3.14145 0.00000 -0.00007 -0.00002 -0.00008 3.14137 D63 3.14156 0.00000 -0.00012 -0.00005 -0.00017 3.14139 D64 -0.00035 0.00000 -0.00012 -0.00007 -0.00019 -0.00055 D65 0.00089 0.00000 0.00003 0.00006 0.00009 0.00098 D66 3.13930 0.00000 -0.00001 -0.00004 -0.00005 3.13924 D67 -3.14038 0.00000 0.00002 0.00009 0.00011 -3.14027 D68 -0.00197 0.00000 -0.00001 -0.00002 -0.00003 -0.00200 D69 0.00134 0.00000 -0.00002 -0.00001 -0.00003 0.00132 D70 3.13488 0.00000 0.00003 -0.00016 -0.00013 3.13474 D71 -3.13708 0.00000 0.00002 0.00010 0.00012 -3.13696 D72 -0.00355 0.00000 0.00007 -0.00006 0.00001 -0.00354 D73 3.10927 0.00000 0.00024 -0.00007 0.00017 3.10945 D74 -0.04948 0.00000 0.00012 -0.00012 0.00000 -0.04948 D75 -0.01003 0.00000 -0.00002 0.00007 0.00005 -0.00999 D76 3.11440 0.00000 -0.00015 0.00002 -0.00013 3.11426 D77 -3.10658 0.00000 -0.00019 0.00009 -0.00011 -3.10668 D78 0.04694 0.00000 -0.00007 -0.00007 -0.00013 0.04681 D79 0.01186 0.00000 0.00008 -0.00006 0.00002 0.01188 D80 -3.11781 0.00000 0.00021 -0.00021 0.00000 -3.11781 D81 0.00196 0.00000 -0.00005 0.00001 -0.00004 0.00192 D82 3.13297 0.00000 0.00003 -0.00008 -0.00005 3.13292 D83 -3.12224 0.00000 0.00008 0.00007 0.00014 -3.12210 D84 0.00876 0.00000 0.00015 -0.00002 0.00013 0.00889 D85 0.00435 0.00000 0.00007 -0.00010 -0.00004 0.00432 D86 3.13571 0.00000 0.00006 -0.00003 0.00003 3.13574 D87 -3.12661 0.00000 -0.00001 -0.00001 -0.00003 -3.12664 D88 0.00474 0.00000 -0.00002 0.00006 0.00004 0.00478 D89 -0.00252 0.00000 -0.00001 0.00011 0.00011 -0.00242 D90 3.13028 0.00000 -0.00008 0.00013 0.00005 3.13033 D91 -3.13388 0.00000 0.00000 0.00004 0.00004 -3.13384 D92 -0.00108 0.00000 -0.00007 0.00006 -0.00001 -0.00109 D93 -0.00562 0.00000 -0.00007 -0.00003 -0.00010 -0.00572 D94 3.12413 0.00000 -0.00020 0.00012 -0.00008 3.12405 D95 -3.13846 0.00000 0.00000 -0.00005 -0.00005 -3.13851 D96 -0.00871 0.00000 -0.00012 0.00010 -0.00002 -0.00874 D97 -3.08237 -0.00001 -0.00072 0.00006 -0.00066 -3.08303 D98 0.04812 0.00001 -0.00044 -0.00017 -0.00061 0.04751 D99 0.00569 0.00000 -0.00014 0.00004 -0.00010 0.00560 D100 3.13619 0.00002 0.00014 -0.00020 -0.00005 3.13614 D101 -3.13912 0.00003 0.00068 0.00025 0.00092 -3.13820 D102 0.01288 0.00001 0.00041 0.00047 0.00089 0.01376 D103 3.13526 0.00001 0.00032 0.00055 0.00087 3.13612 D104 -1.02923 0.00002 0.00043 0.00054 0.00098 -1.02825 D105 1.01705 0.00000 0.00038 0.00052 0.00090 1.01795 D106 -3.14147 0.00000 0.00009 -0.00010 -0.00001 -3.14148 D107 -1.05072 0.00000 0.00013 -0.00012 0.00000 -1.05071 D108 1.05102 0.00000 0.00010 -0.00009 0.00001 1.05104 D109 1.04848 0.00000 -0.00002 -0.00007 -0.00010 1.04838 D110 3.13923 0.00000 0.00001 -0.00010 -0.00009 3.13915 D111 -1.04221 0.00000 -0.00002 -0.00006 -0.00008 -1.04229 D112 -1.04873 0.00000 -0.00005 -0.00006 -0.00011 -1.04884 D113 1.04202 0.00000 -0.00001 -0.00009 -0.00010 1.04192 D114 -3.13942 0.00000 -0.00004 -0.00005 -0.00008 -3.13951 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.007705 0.001800 NO RMS Displacement 0.001191 0.001200 YES Predicted change in Energy=-2.136915D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.040460 -0.168012 0.057279 2 6 0 -0.016774 0.029008 1.882803 3 6 0 0.856360 -0.725979 2.676519 4 6 0 0.817649 -0.601303 4.059823 5 6 0 -0.082049 0.271434 4.665932 6 6 0 -0.948637 1.023884 3.882204 7 6 0 -0.917026 0.904584 2.495606 8 1 0 -1.601305 1.493501 1.898272 9 1 0 -1.653361 1.703892 4.346128 10 1 0 -0.107872 0.362968 5.745492 11 1 0 1.494892 -1.190554 4.666727 12 1 0 1.555990 -1.403806 2.202489 13 6 0 -1.475684 0.619646 -0.585922 14 6 0 -2.703843 -0.026966 -0.404789 15 6 0 -3.872314 0.537880 -0.899345 16 6 0 -3.829708 1.754264 -1.575486 17 6 0 -2.614039 2.402945 -1.754936 18 6 0 -1.440424 1.839521 -1.261925 19 1 0 -0.498185 2.349880 -1.412708 20 1 0 -2.573818 3.348586 -2.282048 21 1 0 -4.742353 2.193230 -1.960768 22 1 0 -4.817154 0.027474 -0.756152 23 1 0 -2.745518 -0.972452 0.121745 24 6 0 1.460585 0.858816 -0.477125 25 6 0 2.083627 0.549486 -1.686820 26 6 0 3.139664 1.326251 -2.147775 27 6 0 3.582054 2.415357 -1.403111 28 6 0 2.969400 2.723841 -0.192765 29 6 0 1.913821 1.946706 0.271876 30 1 0 1.453308 2.183871 1.222695 31 1 0 3.317642 3.564722 0.395145 32 1 0 4.409204 3.017288 -1.760716 33 1 0 3.623599 1.074952 -3.083991 34 1 0 1.745137 -0.310535 -2.251667 35 6 0 0.046880 -1.760398 -0.564840 36 6 0 1.143925 -2.630649 -0.345029 37 8 0 0.994584 -3.836745 -0.983499 38 6 0 2.065601 -4.777425 -0.805315 39 6 0 1.706055 -6.031698 -1.575791 40 1 0 2.498653 -6.776035 -1.465598 41 1 0 0.774695 -6.464594 -1.205151 42 1 0 1.583520 -5.815907 -2.639173 43 1 0 2.997669 -4.336441 -1.165928 44 1 0 2.192766 -4.982141 0.260176 45 8 0 2.150953 -2.386192 0.322521 46 1 0 -0.791180 -2.064681 -1.171594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.837017 0.000000 3 C 2.799543 1.400840 0.000000 4 C 4.100259 2.415154 1.389451 0.000000 5 C 4.631178 2.794430 2.415204 1.392298 0.000000 6 C 4.126618 2.419865 2.788138 2.406771 1.389743 7 C 2.830668 1.397360 2.415858 2.779131 2.410058 8 H 2.974100 2.157711 3.401746 3.861585 3.385488 9 H 4.976674 3.398768 3.871766 3.391428 2.150170 10 H 5.714868 3.878169 3.396197 2.151253 1.083742 11 H 4.940443 3.394510 2.141140 1.083609 2.150385 12 H 2.902748 2.151451 1.083345 2.153799 3.399729 13 C 1.825597 2.927777 4.229971 5.322879 5.444763 14 C 2.786503 3.529384 4.760055 5.715201 5.716210 15 C 4.089402 4.781682 6.061724 6.920031 6.738650 16 C 4.619445 5.429065 6.796351 7.674850 7.429606 17 C 4.115860 5.061078 6.439847 7.390088 7.223701 18 C 2.821968 3.897954 5.231476 6.275150 6.280411 19 H 2.964925 4.059384 5.293154 6.355273 6.437622 20 H 4.967229 5.907966 7.277059 8.205059 7.997012 21 H 5.702917 6.464363 7.834015 8.658553 8.326156 22 H 4.929127 5.477931 6.673806 7.439084 7.202758 23 H 2.900508 3.398571 4.422798 5.323754 5.412111 24 C 1.832135 2.905242 3.580800 4.809283 5.401461 25 C 2.780506 4.174301 4.708685 5.995908 6.717509 26 C 4.086582 5.281240 5.718298 6.902281 7.610432 27 C 4.620543 5.426182 5.825871 6.825380 7.406439 28 C 4.123594 4.526295 4.959736 5.811291 6.239597 29 C 2.833296 3.162254 3.747502 4.694942 5.108597 30 H 2.980888 2.690785 3.307141 4.026233 4.227366 31 H 4.978692 5.082591 5.447264 6.085687 6.375207 32 H 5.704137 6.464854 6.806159 7.737709 8.307399 33 H 4.924573 6.246227 6.639610 7.856033 8.627790 34 H 2.873581 4.507046 5.024891 6.385897 7.178473 35 C 1.709610 3.032653 3.497383 4.829606 5.613016 36 C 2.728382 3.658447 3.583324 4.860804 5.919023 37 O 3.931053 4.917579 4.805383 5.994538 7.067698 38 C 5.108028 5.887619 5.477193 6.531994 7.748414 39 C 6.310621 7.187640 6.852355 7.876458 9.049082 40 H 7.213032 7.990480 7.513816 8.454784 9.691362 41 H 6.463727 7.233861 6.928617 7.880354 8.976508 42 H 6.445976 7.561233 7.395451 8.523802 9.653725 43 H 5.255200 6.118724 5.690785 6.783231 8.045358 44 H 5.277256 5.711970 5.073422 5.959866 7.223955 45 O 3.073249 3.600932 3.158098 4.350972 5.560081 46 H 2.408133 3.783197 4.394825 5.665468 6.327481 6 7 8 9 10 6 C 0.000000 7 C 1.392079 0.000000 8 H 2.140678 1.082529 0.000000 9 H 1.083639 2.146046 2.457433 0.000000 10 H 2.148381 3.392615 4.278966 2.478877 0.000000 11 H 3.389697 3.862735 4.945193 4.288601 2.479117 12 H 3.871470 3.395644 4.295981 4.955090 4.294509 13 C 4.517226 3.144695 2.636403 5.052948 6.482562 14 C 4.750089 3.531684 2.971784 5.164359 6.687083 15 C 5.625592 4.515959 3.727915 5.813633 7.639076 16 C 6.214532 5.077348 4.135308 6.309084 8.329736 17 C 6.037608 4.815812 3.898544 6.215671 8.166933 18 C 5.231556 3.907312 3.183152 5.613733 7.284216 19 H 5.476976 4.187987 3.593446 5.908971 7.439086 20 H 6.785533 5.616412 4.675703 6.890935 8.912699 21 H 7.063991 6.012736 5.024737 7.039763 9.176857 22 H 6.121487 5.153081 4.420055 6.233236 8.035003 23 H 4.621167 3.535797 3.247490 5.118695 6.353507 24 C 4.983507 3.806871 3.926895 5.802981 6.436373 25 C 6.358750 5.159719 5.227119 7.189867 7.750917 26 C 7.291520 6.180253 6.235002 8.080005 8.589416 27 C 7.099148 6.141999 6.214190 7.808297 8.302432 28 C 5.903070 5.063728 5.174700 6.558335 7.092688 29 C 4.698907 3.747625 3.899573 5.420634 6.046151 30 H 3.766682 2.979155 3.203698 4.431434 5.119440 31 H 6.067665 5.424084 5.544852 6.616934 7.114182 32 H 8.032600 7.137824 7.199746 8.704783 9.153827 33 H 8.332815 7.195707 7.231718 9.135017 9.612001 34 H 6.830919 5.576758 5.628073 7.690163 8.236614 35 C 5.340363 4.171040 4.401283 6.245778 6.659800 36 C 5.966902 4.981426 5.438502 6.972805 6.900956 37 O 7.146810 6.183740 6.592023 8.131126 8.008267 38 C 8.044479 7.216465 7.751134 9.076096 8.605853 39 C 9.306897 8.459837 8.923920 10.305055 9.888543 40 H 10.065859 9.292466 9.823976 11.087134 10.476601 41 H 9.215658 8.417976 8.866108 10.170365 9.782943 42 H 9.783809 8.819507 9.173819 10.761934 10.551868 43 H 8.354044 7.496668 8.032939 9.407470 8.916085 44 H 7.685040 7.022927 7.681945 8.728731 7.996989 45 O 5.823008 4.996399 5.622673 6.884113 6.486046 46 H 5.924939 4.720247 4.768756 6.737266 7.362505 11 12 13 14 15 11 H 0.000000 12 H 2.474203 0.000000 13 C 6.300117 4.589188 0.000000 14 C 6.686074 5.180711 1.399746 0.000000 15 C 7.923101 6.546602 2.418420 1.388870 0.000000 16 C 8.717141 7.297414 2.794284 2.410578 1.392326 17 C 8.428185 6.895049 2.417147 2.781264 2.407023 18 C 7.276424 5.612471 1.395105 2.411365 2.782054 19 H 7.312083 5.601736 2.152392 3.395619 3.864147 20 H 9.243574 7.729917 3.395564 3.864629 3.390874 21 H 9.709629 8.363043 3.877820 3.392029 2.150295 22 H 8.410299 7.170710 3.397804 2.143013 1.083394 23 H 6.219767 4.797763 2.155933 1.083014 2.143221 24 C 5.537175 3.508403 2.948002 4.258204 5.359205 25 C 6.613766 4.384116 3.726338 4.989565 6.007785 26 C 7.448289 5.374572 4.923425 6.246260 7.165748 27 C 7.362185 5.629502 5.428912 6.817190 7.703655 28 C 6.411811 4.977191 4.933658 6.308532 7.217114 29 C 5.415959 3.883457 3.739739 5.067156 6.069259 30 H 4.821808 3.720480 3.781123 4.981808 5.964444 31 H 6.646915 5.572807 5.710686 7.056797 7.907776 32 H 8.216518 6.587404 6.462255 7.855028 8.687518 33 H 8.350900 6.194038 5.696519 6.959084 7.826227 34 H 6.978626 4.590264 3.743478 4.825431 5.839892 35 C 5.458091 3.172173 2.825466 3.255285 4.555662 36 C 5.226351 2.857409 4.181483 4.646295 5.958985 37 O 6.259208 4.047825 5.110745 5.341131 6.544549 38 C 6.567693 4.548394 6.458886 6.743506 7.969952 39 C 7.902549 5.976228 7.439333 7.541568 8.644948 40 H 8.355270 6.572999 8.441877 8.587270 9.716132 41 H 7.925473 6.150935 7.458827 7.360968 8.409688 42 H 8.647422 6.550502 7.415586 7.542267 8.553581 43 H 6.795205 4.693082 6.701500 7.187361 8.427737 44 H 5.854985 4.120988 6.749329 6.998051 8.282531 45 O 4.553250 2.203030 4.797169 5.446464 6.806093 46 H 6.330578 4.162980 2.831460 2.898025 4.042379 16 17 18 19 20 16 C 0.000000 17 C 1.389547 0.000000 18 C 2.411280 1.392077 0.000000 19 H 3.388260 2.144009 1.082135 0.000000 20 H 2.149035 1.083375 2.145347 2.461995 0.000000 21 H 1.083537 2.148504 3.393557 4.282274 2.478026 22 H 2.151317 3.390303 3.865441 4.947538 4.288438 23 H 3.389844 3.864262 3.394850 4.294525 4.947633 24 C 5.476808 4.540891 3.161257 2.633509 5.072782 25 C 6.035844 5.050546 3.776726 3.159479 5.466356 26 C 7.005916 5.866744 4.693120 3.849946 6.062322 27 C 7.443183 6.206085 5.057351 4.080775 6.287941 28 C 7.005703 5.806733 4.622951 3.694896 5.956734 29 C 6.036382 4.981730 3.689849 2.969536 5.350392 30 H 5.993717 5.045551 3.829569 3.283479 5.464205 31 H 7.631890 6.415403 5.325540 4.393712 6.474826 32 H 8.337219 7.050063 5.987827 4.964777 7.010289 33 H 7.634712 6.514451 5.435882 4.626848 6.649849 34 H 5.983270 5.158694 3.968643 3.579686 5.660694 35 C 5.329371 5.082346 3.956945 4.232063 5.993211 36 C 6.743777 6.437950 5.244233 5.351835 7.302391 37 O 7.408349 7.249208 6.182781 6.378629 8.127036 38 C 8.832372 8.623138 7.502311 7.598710 9.472961 39 C 9.553318 9.478318 8.482625 8.668109 10.334691 40 H 10.621970 10.510805 9.475527 9.605528 11.353612 41 H 9.428006 9.508892 8.594667 8.908325 10.424526 42 H 9.367068 9.270971 8.345456 8.515738 10.069704 43 H 9.158467 8.789626 7.605813 7.549092 9.557554 44 H 9.220576 9.039113 7.877305 7.987384 9.928960 45 O 7.517587 7.068013 5.767591 5.697309 7.873685 46 H 4.896950 4.860327 3.958847 4.430838 5.806407 21 22 23 24 25 21 H 0.000000 22 H 2.479354 0.000000 23 H 4.283194 2.462160 0.000000 24 C 6.516003 6.338690 4.626390 0.000000 25 C 7.026445 6.982795 5.376601 1.395431 0.000000 26 C 7.931760 8.181344 6.713428 2.414306 1.389625 27 C 8.346021 8.755983 7.337615 2.789426 2.409823 28 C 7.929598 8.259433 6.813353 2.415720 2.782915 29 C 7.024964 7.074342 5.500314 1.396399 2.411959 30 H 6.965683 6.919869 5.366992 2.155276 3.396144 31 H 8.508514 8.944971 7.577769 3.395797 3.866395 32 H 9.190761 9.750581 8.405458 3.873108 3.391728 33 H 8.514770 8.818297 7.418507 3.394273 2.144694 34 H 6.959956 6.739027 5.122226 2.144143 1.083173 35 C 6.365260 5.185742 2.981568 2.977672 3.277611 36 C 7.780018 6.539810 4.253853 3.506293 3.577248 37 O 8.380220 6.982849 4.838812 4.745721 4.573806 38 C 9.811897 8.394152 6.203557 5.678112 5.399384 39 C 10.458470 8.940785 6.949396 6.981869 6.592941 40 H 11.537984 10.015592 7.981389 7.768243 7.340602 41 H 10.294012 8.580053 6.657039 7.391400 7.151407 42 H 10.228547 8.869019 7.058491 7.017228 6.455642 43 H 10.157574 8.960086 6.779287 5.461481 4.997908 44 H 10.223229 8.675722 6.362658 5.932662 5.865288 45 O 8.584997 7.452774 5.100431 3.412640 3.558116 46 H 5.862112 4.556113 2.585561 3.754939 3.919674 26 27 28 29 30 26 C 0.000000 27 C 1.391540 0.000000 28 C 2.409214 1.391203 0.000000 29 C 2.782511 2.410024 1.390711 0.000000 30 H 3.865149 3.388215 2.143275 1.082763 0.000000 31 H 3.392472 2.150506 1.083508 2.145666 2.463194 32 H 2.149687 1.083689 2.148864 3.391831 4.281664 33 H 1.083441 2.150295 3.392049 3.865894 4.948475 34 H 2.152804 3.394819 3.865919 3.389964 4.287006 35 C 4.647407 5.535077 5.365441 4.234167 4.553085 36 C 4.784342 5.703173 5.659161 4.682466 5.072779 37 O 5.710818 6.779370 6.896844 5.989096 6.428495 38 C 6.341188 7.375167 7.580307 6.811557 7.276494 39 C 7.518099 8.654589 8.953673 8.192189 8.682798 40 H 8.156182 9.255233 9.596319 8.913307 9.412735 41 H 8.196272 9.315255 9.500999 8.615635 9.008380 42 H 7.326219 8.560122 8.990710 8.297076 8.884112 43 H 5.748937 6.781190 7.127091 6.536050 7.113723 44 H 6.818406 7.708413 7.758252 6.934470 7.268080 45 O 4.567509 5.299125 5.200750 4.339677 4.709830 46 H 5.282318 6.264943 6.166848 5.048946 5.368477 31 32 33 34 35 31 H 0.000000 32 H 2.477686 0.000000 33 H 4.289166 2.478085 0.000000 34 H 4.949343 4.291002 2.478095 0.000000 35 C 6.322685 6.579230 5.213275 2.798493 0.000000 36 C 6.607232 6.675733 5.232798 3.062622 1.417449 37 O 7.879021 7.696849 5.953869 3.821746 2.320482 38 C 8.520570 8.195292 6.470705 4.706138 3.638064 39 C 9.928397 9.445918 7.513728 5.761080 4.692429 40 H 10.538707 9.982308 8.094609 6.556553 5.655013 41 H 10.469704 10.169779 8.275931 6.317388 4.803038 42 H 10.010518 9.315660 7.200259 5.521359 4.807419 43 H 8.060255 7.511561 5.775286 4.353802 3.962886 44 H 8.621626 8.543271 7.065346 5.322935 3.957918 45 O 6.064636 6.215880 5.074694 3.331588 2.367731 46 H 7.143337 7.295031 5.744983 3.267490 1.078464 36 37 38 39 40 36 C 0.000000 37 O 1.372813 0.000000 38 C 2.381175 1.436560 0.000000 39 C 3.660314 2.382187 1.515291 0.000000 40 H 4.502798 3.336775 2.148942 1.092883 0.000000 41 H 3.946552 2.646331 2.161677 1.091881 1.771119 42 H 3.949963 2.646731 2.161916 1.091953 1.771043 43 H 2.649523 2.072517 1.092364 2.170288 2.508074 44 H 2.644968 2.072270 1.092407 2.170076 2.507971 45 O 1.232675 2.268697 2.645240 4.134155 4.752787 46 H 2.179028 2.522805 3.956556 4.704974 5.753808 41 42 43 44 45 41 H 0.000000 42 H 1.769579 0.000000 43 H 3.077692 2.521723 0.000000 44 H 2.521067 3.077754 1.760276 0.000000 45 O 4.567410 4.566898 2.595358 2.597035 0.000000 46 H 4.670367 4.675969 4.417727 4.411970 3.315403 46 46 H 0.000000 Stoichiometry C22H21O2P Framework group C1[X(C22H21O2P)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.213775 0.033607 -0.198733 2 6 0 -0.689654 -1.649375 0.363178 3 6 0 0.271756 -2.456487 0.984961 4 6 0 -0.065602 -3.737721 1.403532 5 6 0 -1.354868 -4.227274 1.212155 6 6 0 -2.312337 -3.429176 0.597601 7 6 0 -1.982635 -2.144579 0.174529 8 1 0 -2.737532 -1.536172 -0.306970 9 1 0 -3.317494 -3.803374 0.442975 10 1 0 -1.611034 -5.228000 1.539909 11 1 0 0.684546 -4.356487 1.881669 12 1 0 1.274029 -2.073010 1.133390 13 6 0 -1.551919 0.596266 -1.305796 14 6 0 -1.653762 0.035647 -2.584321 15 6 0 -2.649439 0.456628 -3.456309 16 6 0 -3.556041 1.437057 -3.062097 17 6 0 -3.462542 1.994494 -1.792701 18 6 0 -2.465227 1.576252 -0.916165 19 1 0 -2.397396 2.021453 0.067812 20 1 0 -4.163529 2.759312 -1.480657 21 1 0 -4.331998 1.764320 -3.743889 22 1 0 -2.717385 0.018146 -4.444671 23 1 0 -0.953555 -0.728833 -2.897688 24 6 0 -0.283007 1.065801 1.313386 25 6 0 0.480592 2.233054 1.354169 26 6 0 0.427658 3.064365 2.466454 27 6 0 -0.386042 2.734727 3.546090 28 6 0 -1.143757 1.568418 3.513883 29 6 0 -1.090842 0.733598 2.402869 30 1 0 -1.671168 -0.180457 2.392768 31 1 0 -1.770603 1.302795 4.356794 32 1 0 -0.422536 3.380827 4.415345 33 1 0 1.029608 3.964774 2.494098 34 1 0 1.125083 2.473295 0.517402 35 6 0 1.235572 0.186851 -1.092420 36 6 0 2.496206 -0.070235 -0.497550 37 8 0 3.541424 0.177462 -1.352406 38 6 0 4.854984 -0.064037 -0.823311 39 6 0 5.854740 0.259054 -1.915192 40 1 0 6.871033 0.087628 -1.551662 41 1 0 5.693025 -0.371039 -2.792139 42 1 0 5.772529 1.303093 -2.224363 43 1 0 5.008662 0.558909 0.060760 44 1 0 4.929826 -1.106238 -0.504610 45 8 0 2.697033 -0.460941 0.654191 46 1 0 1.161829 0.532811 -2.111222 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2096885 0.1567804 0.1541966 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 859 symmetry adapted cartesian basis functions of A symmetry. There are 809 symmetry adapted basis functions of A symmetry. 809 basis functions, 1232 primitive gaussians, 859 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2270.2780620918 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.26D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 9.89D-07 NBFU= 803 Initial guess from the checkpoint file: "/scratch/webmo-13362/124567/Gau-8359.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001551 -0.000102 -0.000289 Ang= -0.18 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1343.09697671 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000001739 -0.000027632 0.000004079 2 6 0.000031911 -0.000035728 -0.000001191 3 6 -0.000012456 0.000010039 -0.000005084 4 6 -0.000013051 0.000011233 0.000004348 5 6 0.000003839 -0.000004588 0.000002583 6 6 0.000006098 0.000002462 -0.000016794 7 6 -0.000011272 0.000025424 0.000010155 8 1 -0.000003055 0.000004442 0.000006675 9 1 -0.000001489 0.000004601 0.000000290 10 1 -0.000000456 0.000005352 0.000000662 11 1 -0.000002324 0.000000166 0.000002530 12 1 0.000003436 -0.000001168 -0.000004739 13 6 0.000001564 0.000019667 -0.000012631 14 6 0.000001593 0.000000155 -0.000007408 15 6 -0.000000419 0.000009745 -0.000004485 16 6 0.000001864 -0.000000820 0.000004946 17 6 0.000007418 -0.000000856 -0.000004387 18 6 0.000003375 -0.000014208 0.000003398 19 1 0.000002440 0.000000293 0.000000250 20 1 0.000003766 0.000003341 -0.000001400 21 1 0.000000981 0.000002220 -0.000003450 22 1 -0.000001448 0.000003753 -0.000003335 23 1 -0.000001633 0.000003990 0.000004127 24 6 0.000014844 0.000015794 0.000007502 25 6 -0.000006155 -0.000002181 0.000005280 26 6 0.000004657 0.000001593 0.000001808 27 6 0.000000464 -0.000010744 -0.000005396 28 6 -0.000001449 -0.000007328 -0.000000505 29 6 0.000007541 -0.000002703 -0.000007667 30 1 -0.000000842 -0.000000445 0.000000615 31 1 0.000005305 -0.000001098 -0.000001660 32 1 0.000004690 -0.000003444 -0.000000544 33 1 0.000004198 -0.000004854 -0.000001493 34 1 -0.000000811 -0.000005765 -0.000000352 35 6 -0.000034696 0.000031826 -0.000009620 36 6 0.000030085 -0.000040647 -0.000011045 37 8 -0.000013446 0.000032625 0.000027390 38 6 0.000017114 -0.000004676 -0.000012596 39 6 -0.000008451 0.000002747 0.000007756 40 1 -0.000003688 -0.000004303 0.000003931 41 1 -0.000005835 -0.000001765 0.000002683 42 1 -0.000003267 -0.000000813 0.000003138 43 1 -0.000004620 0.000001252 0.000007959 44 1 -0.000012219 -0.000004239 0.000009849 45 8 -0.000011249 -0.000010116 -0.000007559 46 1 -0.000001114 -0.000002600 0.000001386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040647 RMS 0.000010669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045626 RMS 0.000006280 Search for a local minimum. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 DE= -1.39D-07 DEPred=-2.14D-07 R= 6.50D-01 Trust test= 6.50D-01 RLast= 4.11D-03 DXMaxT set to 1.28D+00 ITU= 0 1 1 1 1 0 1 0 1 1 1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00089 0.00322 0.00485 0.01229 0.01246 Eigenvalues --- 0.01375 0.01618 0.01890 0.02135 0.02185 Eigenvalues --- 0.02218 0.02641 0.02774 0.02809 0.02824 Eigenvalues --- 0.02828 0.02830 0.02835 0.02840 0.02841 Eigenvalues --- 0.02844 0.02855 0.02856 0.02858 0.02860 Eigenvalues --- 0.02860 0.02863 0.02864 0.02864 0.02865 Eigenvalues --- 0.02867 0.02870 0.02872 0.02898 0.02943 Eigenvalues --- 0.03067 0.05312 0.05504 0.05599 0.05622 Eigenvalues --- 0.06576 0.07487 0.07734 0.09305 0.11310 Eigenvalues --- 0.13661 0.14129 0.15791 0.15925 0.15989 Eigenvalues --- 0.15994 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16010 0.16015 Eigenvalues --- 0.16018 0.16032 0.16040 0.16177 0.16252 Eigenvalues --- 0.16395 0.17427 0.19206 0.21976 0.21993 Eigenvalues --- 0.22012 0.22030 0.22053 0.22107 0.22267 Eigenvalues --- 0.23457 0.23632 0.23715 0.24285 0.25096 Eigenvalues --- 0.25579 0.25927 0.26067 0.26581 0.27311 Eigenvalues --- 0.27742 0.29150 0.30406 0.31741 0.31951 Eigenvalues --- 0.32122 0.32141 0.32377 0.33196 0.33211 Eigenvalues --- 0.33221 0.33238 0.33250 0.33257 0.33265 Eigenvalues --- 0.33274 0.33283 0.33322 0.33327 0.33442 Eigenvalues --- 0.33514 0.33609 0.33735 0.35660 0.40314 Eigenvalues --- 0.43734 0.47079 0.50400 0.50460 0.50571 Eigenvalues --- 0.50868 0.50905 0.51080 0.54560 0.55467 Eigenvalues --- 0.56110 0.56289 0.56541 0.56640 0.56705 Eigenvalues --- 0.56744 0.56793 0.56957 0.56982 0.57428 Eigenvalues --- 0.58474 0.93214 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.95141481D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.07310 0.02076 -0.14323 0.05375 -0.00438 Iteration 1 RMS(Cart)= 0.00104338 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.47146 0.00000 0.00004 0.00000 0.00004 3.47150 R2 3.44988 0.00000 0.00003 0.00002 0.00005 3.44993 R3 3.46223 0.00001 -0.00003 0.00005 0.00002 3.46226 R4 3.23069 -0.00002 0.00003 -0.00004 -0.00001 3.23069 R5 2.64720 -0.00001 -0.00003 -0.00002 -0.00005 2.64715 R6 2.64063 0.00003 0.00003 0.00005 0.00008 2.64071 R7 2.62568 0.00001 0.00001 0.00001 0.00003 2.62571 R8 2.04722 0.00001 0.00000 0.00001 0.00001 2.04724 R9 2.63106 -0.00001 -0.00001 -0.00001 -0.00002 2.63104 R10 2.04772 0.00000 0.00000 0.00001 0.00000 2.04773 R11 2.62623 0.00000 0.00001 0.00001 0.00001 2.62625 R12 2.04797 0.00000 0.00000 0.00000 0.00000 2.04798 R13 2.63065 -0.00001 -0.00001 -0.00002 -0.00003 2.63062 R14 2.04778 0.00000 0.00000 0.00001 0.00000 2.04779 R15 2.04568 0.00000 -0.00001 0.00000 -0.00001 2.04568 R16 2.64514 0.00000 -0.00001 0.00002 0.00000 2.64514 R17 2.63637 -0.00002 0.00000 -0.00003 -0.00003 2.63633 R18 2.62458 0.00000 0.00000 0.00000 0.00000 2.62459 R19 2.04660 0.00000 0.00000 0.00000 0.00000 2.04660 R20 2.63112 -0.00001 0.00001 -0.00001 0.00000 2.63111 R21 2.04732 0.00000 0.00000 0.00001 0.00001 2.04732 R22 2.62586 0.00000 -0.00001 0.00001 0.00000 2.62587 R23 2.04759 0.00000 0.00000 0.00000 0.00000 2.04759 R24 2.63064 0.00000 0.00000 0.00000 0.00001 2.63065 R25 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R26 2.04494 0.00000 0.00001 -0.00001 0.00000 2.04494 R27 2.63698 0.00000 -0.00001 0.00000 -0.00001 2.63697 R28 2.63881 -0.00001 0.00001 -0.00001 0.00000 2.63881 R29 2.62601 0.00000 0.00000 0.00001 0.00000 2.62602 R30 2.04690 0.00000 0.00000 0.00001 0.00001 2.04691 R31 2.62963 -0.00001 0.00000 -0.00001 -0.00001 2.62962 R32 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R33 2.62899 0.00000 0.00000 0.00000 0.00001 2.62900 R34 2.04787 0.00000 0.00000 0.00000 0.00000 2.04788 R35 2.62806 0.00000 -0.00001 0.00000 -0.00001 2.62805 R36 2.04753 0.00000 0.00000 0.00000 0.00000 2.04754 R37 2.04613 0.00000 -0.00001 0.00002 0.00001 2.04613 R38 2.67859 0.00003 -0.00004 0.00007 0.00003 2.67862 R39 2.03800 0.00000 -0.00001 0.00001 0.00000 2.03800 R40 2.59424 -0.00005 -0.00009 -0.00009 -0.00017 2.59407 R41 2.32942 -0.00001 0.00006 -0.00001 0.00005 2.32946 R42 2.71470 0.00001 0.00000 0.00003 0.00002 2.71473 R43 2.86348 -0.00001 0.00000 -0.00002 -0.00002 2.86346 R44 2.06427 0.00000 0.00000 -0.00001 -0.00001 2.06425 R45 2.06435 0.00001 0.00000 0.00002 0.00002 2.06437 R46 2.06525 0.00000 0.00000 0.00000 0.00000 2.06525 R47 2.06336 0.00000 0.00000 0.00000 0.00000 2.06336 R48 2.06349 0.00000 0.00000 0.00000 0.00000 2.06349 A1 1.85248 0.00000 0.00001 0.00000 0.00002 1.85250 A2 1.82751 0.00000 0.00005 -0.00002 0.00003 1.82754 A3 2.05063 0.00001 0.00002 0.00012 0.00014 2.05077 A4 1.87460 0.00000 -0.00002 -0.00003 -0.00005 1.87455 A5 1.85124 0.00000 -0.00006 -0.00004 -0.00010 1.85114 A6 1.99651 0.00000 -0.00001 -0.00004 -0.00005 1.99646 A7 2.07811 0.00001 0.00007 0.00004 0.00011 2.07822 A8 2.12125 -0.00001 -0.00008 -0.00004 -0.00012 2.12113 A9 2.08379 0.00000 0.00001 0.00000 0.00001 2.08379 A10 2.09251 0.00000 -0.00001 0.00000 -0.00001 2.09250 A11 2.08497 0.00000 -0.00002 -0.00002 -0.00004 2.08493 A12 2.10570 0.00000 0.00003 0.00002 0.00005 2.10576 A13 2.10326 0.00001 0.00000 0.00001 0.00002 2.10327 A14 2.08448 0.00000 0.00000 0.00000 0.00000 2.08449 A15 2.09545 0.00000 0.00000 -0.00002 -0.00002 2.09543 A16 2.09074 0.00000 0.00001 -0.00001 0.00000 2.09073 A17 2.09670 0.00000 0.00000 0.00001 0.00001 2.09671 A18 2.09575 0.00000 -0.00001 0.00001 -0.00001 2.09574 A19 2.09573 0.00000 -0.00001 0.00002 0.00001 2.09574 A20 2.09885 0.00000 -0.00002 -0.00001 -0.00003 2.09882 A21 2.08860 0.00000 0.00003 -0.00001 0.00002 2.08862 A22 2.10035 0.00000 0.00000 -0.00002 -0.00002 2.10033 A23 2.10149 0.00001 -0.00003 0.00006 0.00003 2.10152 A24 2.08134 -0.00001 0.00003 -0.00005 -0.00002 2.08132 A25 2.07577 0.00000 -0.00004 0.00000 -0.00004 2.07573 A26 2.12585 0.00000 0.00002 0.00000 0.00002 2.12587 A27 2.08152 0.00000 0.00002 0.00000 0.00002 2.08154 A28 2.09928 0.00000 -0.00002 0.00001 -0.00001 2.09928 A29 2.09435 0.00000 0.00000 0.00000 0.00000 2.09435 A30 2.08955 0.00000 0.00002 -0.00001 0.00001 2.08955 A31 2.09726 0.00000 0.00001 -0.00002 -0.00001 2.09725 A32 2.08869 0.00000 0.00000 0.00002 0.00002 2.08871 A33 2.09723 0.00000 -0.00001 0.00000 -0.00001 2.09722 A34 2.09131 0.00000 0.00000 0.00000 0.00000 2.09131 A35 2.09535 0.00000 0.00001 -0.00002 -0.00001 2.09534 A36 2.09652 0.00000 -0.00001 0.00002 0.00001 2.09653 A37 2.09774 0.00000 -0.00001 0.00001 0.00000 2.09774 A38 2.09762 0.00000 0.00000 0.00000 0.00000 2.09762 A39 2.08782 0.00000 0.00001 -0.00001 0.00000 2.08782 A40 2.09925 0.00000 0.00000 -0.00001 -0.00001 2.09924 A41 2.09660 0.00000 -0.00001 0.00001 0.00000 2.09660 A42 2.08730 0.00000 0.00001 0.00000 0.00001 2.08732 A43 2.06542 -0.00002 0.00001 -0.00007 -0.00007 2.06536 A44 2.13148 0.00002 -0.00001 0.00007 0.00006 2.13154 A45 2.08606 0.00000 0.00000 0.00001 0.00001 2.08607 A46 2.09781 0.00000 0.00000 0.00001 0.00000 2.09781 A47 2.08122 0.00000 -0.00001 -0.00001 -0.00002 2.08119 A48 2.10403 0.00000 0.00001 0.00000 0.00002 2.10405 A49 2.09621 0.00000 0.00000 -0.00001 -0.00001 2.09620 A50 2.09027 0.00000 0.00000 0.00001 0.00001 2.09028 A51 2.09665 0.00000 0.00000 0.00000 0.00000 2.09665 A52 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A53 2.09531 0.00000 -0.00001 0.00001 0.00000 2.09531 A54 2.09446 0.00000 0.00001 -0.00001 0.00000 2.09445 A55 2.09557 0.00000 0.00000 0.00001 0.00001 2.09558 A56 2.09741 0.00000 0.00001 -0.00002 -0.00001 2.09740 A57 2.09017 0.00000 0.00000 0.00001 0.00000 2.09018 A58 2.09728 0.00000 0.00000 -0.00001 -0.00001 2.09727 A59 2.09858 0.00000 0.00000 -0.00001 -0.00001 2.09857 A60 2.08726 0.00000 0.00000 0.00002 0.00002 2.08728 A61 2.11570 -0.00002 -0.00010 -0.00006 -0.00017 2.11553 A62 2.05399 0.00001 -0.00003 0.00005 0.00002 2.05402 A63 2.11233 0.00001 0.00012 0.00001 0.00013 2.11247 A64 1.96392 0.00001 0.00010 0.00002 0.00012 1.96404 A65 2.20745 0.00000 -0.00009 0.00001 -0.00008 2.20737 A66 2.11176 -0.00001 -0.00002 -0.00003 -0.00004 2.11172 A67 2.02250 -0.00003 0.00000 -0.00007 -0.00007 2.02243 A68 1.87764 0.00000 0.00001 -0.00001 0.00000 1.87764 A69 1.90800 0.00000 0.00001 -0.00001 0.00000 1.90800 A70 1.90761 0.00000 -0.00002 -0.00005 -0.00007 1.90754 A71 1.94847 0.00000 0.00001 0.00005 0.00006 1.94853 A72 1.94813 0.00000 0.00000 0.00000 0.00000 1.94813 A73 1.87372 0.00000 0.00000 0.00002 0.00001 1.87374 A74 1.91815 0.00000 0.00001 -0.00001 -0.00001 1.91814 A75 1.93689 0.00000 0.00001 0.00002 0.00002 1.93691 A76 1.93715 0.00000 -0.00001 -0.00001 -0.00002 1.93712 A77 1.89058 0.00000 0.00000 0.00001 0.00000 1.89059 A78 1.89038 0.00000 0.00000 -0.00001 0.00000 1.89037 A79 1.88936 0.00000 0.00000 0.00001 0.00001 1.88936 D1 2.89767 0.00000 -0.00079 -0.00030 -0.00109 2.89659 D2 -0.23455 0.00000 -0.00090 -0.00043 -0.00133 -0.23588 D3 -1.40544 0.00000 -0.00078 -0.00034 -0.00112 -1.40657 D4 1.74552 0.00000 -0.00089 -0.00047 -0.00136 1.74416 D5 0.83145 0.00000 -0.00074 -0.00033 -0.00106 0.83039 D6 -2.30077 0.00000 -0.00084 -0.00046 -0.00130 -2.30207 D7 -1.28022 0.00000 0.00025 0.00014 0.00039 -1.27983 D8 1.87180 0.00000 0.00035 0.00022 0.00058 1.87238 D9 3.05561 0.00000 0.00020 0.00017 0.00037 3.05598 D10 -0.07555 0.00000 0.00030 0.00026 0.00056 -0.07500 D11 0.91356 0.00000 0.00026 0.00026 0.00052 0.91408 D12 -2.21760 0.00001 0.00036 0.00035 0.00070 -2.21690 D13 2.72540 0.00000 -0.00005 0.00016 0.00011 2.72551 D14 -0.43896 0.00000 0.00003 0.00011 0.00014 -0.43882 D15 -1.59343 0.00000 -0.00002 0.00015 0.00012 -1.59331 D16 1.52540 0.00000 0.00006 0.00009 0.00015 1.52555 D17 0.45609 0.00000 -0.00012 0.00005 -0.00007 0.45603 D18 -2.70826 0.00000 -0.00004 0.00000 -0.00004 -2.70830 D19 -1.15930 0.00000 0.00005 -0.00021 -0.00016 -1.15946 D20 2.03354 0.00000 0.00025 -0.00026 -0.00001 2.03353 D21 3.05700 -0.00001 0.00007 -0.00026 -0.00019 3.05680 D22 -0.03334 0.00000 0.00026 -0.00031 -0.00005 -0.03339 D23 0.99415 0.00000 0.00014 -0.00017 -0.00003 0.99412 D24 -2.09619 0.00000 0.00034 -0.00023 0.00011 -2.09608 D25 -3.12934 0.00000 -0.00005 -0.00011 -0.00015 -3.12949 D26 0.01109 0.00000 -0.00002 0.00002 0.00000 0.01109 D27 0.00309 0.00000 0.00006 0.00003 0.00008 0.00317 D28 -3.13967 0.00000 0.00008 0.00015 0.00023 -3.13944 D29 3.12969 0.00000 0.00007 0.00012 0.00019 3.12988 D30 -0.00591 0.00000 0.00009 0.00018 0.00026 -0.00565 D31 -0.00250 0.00000 -0.00003 -0.00002 -0.00005 -0.00255 D32 -3.13810 0.00000 -0.00002 0.00004 0.00002 -3.13808 D33 -0.00197 0.00000 -0.00004 -0.00002 -0.00006 -0.00203 D34 3.13919 0.00000 -0.00002 0.00002 0.00000 3.13919 D35 3.14080 0.00000 -0.00006 -0.00014 -0.00021 3.14059 D36 -0.00122 0.00000 -0.00004 -0.00011 -0.00015 -0.00137 D37 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D38 3.14026 0.00000 0.00000 0.00003 0.00003 3.14030 D39 -3.14093 0.00000 -0.00002 -0.00003 -0.00006 -3.14099 D40 -0.00090 0.00000 -0.00002 0.00000 -0.00002 -0.00092 D41 0.00037 0.00000 0.00002 0.00001 0.00003 0.00041 D42 3.13932 0.00000 0.00000 -0.00002 -0.00003 3.13930 D43 -3.13966 0.00000 0.00002 -0.00002 0.00000 -3.13966 D44 -0.00071 0.00000 -0.00001 -0.00005 -0.00006 -0.00077 D45 0.00078 0.00000 -0.00001 0.00000 -0.00001 0.00077 D46 3.13645 0.00000 -0.00002 -0.00006 -0.00008 3.13637 D47 -3.13819 0.00000 0.00002 0.00003 0.00005 -3.13814 D48 -0.00252 0.00000 0.00001 -0.00003 -0.00002 -0.00254 D49 -3.12568 0.00000 0.00010 0.00008 0.00018 -3.12550 D50 0.01449 0.00000 0.00010 0.00015 0.00024 0.01473 D51 0.00575 0.00000 0.00000 0.00000 0.00000 0.00575 D52 -3.13726 0.00000 0.00000 0.00006 0.00006 -3.13720 D53 3.12648 0.00000 -0.00011 -0.00007 -0.00018 3.12630 D54 -0.00690 0.00000 -0.00012 -0.00011 -0.00023 -0.00714 D55 -0.00465 0.00000 -0.00001 0.00002 0.00001 -0.00465 D56 -3.13803 0.00000 -0.00002 -0.00003 -0.00004 -3.13808 D57 -0.00351 0.00000 0.00001 -0.00002 -0.00001 -0.00352 D58 3.13840 0.00000 0.00003 -0.00002 0.00001 3.13841 D59 3.13950 0.00000 0.00002 -0.00009 -0.00007 3.13943 D60 -0.00177 0.00000 0.00003 -0.00008 -0.00005 -0.00182 D61 0.00012 0.00000 -0.00002 0.00003 0.00001 0.00013 D62 3.14137 0.00000 -0.00002 0.00000 -0.00002 3.14135 D63 3.14139 0.00000 -0.00004 0.00002 -0.00001 3.14138 D64 -0.00055 0.00000 -0.00003 -0.00001 -0.00004 -0.00059 D65 0.00098 0.00000 0.00001 -0.00001 0.00000 0.00098 D66 3.13924 0.00000 0.00000 0.00003 0.00003 3.13927 D67 -3.14027 0.00000 0.00001 0.00002 0.00003 -3.14024 D68 -0.00200 0.00000 0.00000 0.00006 0.00005 -0.00195 D69 0.00132 0.00000 0.00000 -0.00001 -0.00001 0.00131 D70 3.13474 0.00000 0.00001 0.00003 0.00004 3.13479 D71 -3.13696 0.00000 0.00002 -0.00005 -0.00004 -3.13700 D72 -0.00354 0.00000 0.00002 -0.00001 0.00002 -0.00352 D73 3.10945 0.00000 0.00007 -0.00004 0.00003 3.10948 D74 -0.04948 0.00000 0.00004 -0.00004 0.00001 -0.04948 D75 -0.00999 0.00000 -0.00001 0.00001 0.00000 -0.00999 D76 3.11426 0.00000 -0.00004 0.00001 -0.00002 3.11424 D77 -3.10668 0.00000 -0.00006 0.00003 -0.00003 -3.10671 D78 0.04681 0.00000 -0.00006 0.00002 -0.00004 0.04677 D79 0.01188 0.00000 0.00002 -0.00002 0.00000 0.01188 D80 -3.11781 0.00000 0.00003 -0.00003 -0.00001 -3.11782 D81 0.00192 0.00000 -0.00001 0.00001 0.00000 0.00192 D82 3.13292 0.00000 0.00000 -0.00001 -0.00001 3.13291 D83 -3.12210 0.00000 0.00002 0.00000 0.00002 -3.12208 D84 0.00889 0.00000 0.00003 -0.00001 0.00002 0.00891 D85 0.00432 0.00000 0.00001 -0.00001 0.00000 0.00432 D86 3.13574 0.00000 0.00001 -0.00001 0.00000 3.13574 D87 -3.12664 0.00000 0.00000 0.00001 0.00001 -3.12663 D88 0.00478 0.00000 0.00000 0.00001 0.00001 0.00479 D89 -0.00242 0.00000 0.00001 -0.00001 0.00000 -0.00241 D90 3.13033 0.00000 0.00000 0.00001 0.00001 3.13034 D91 -3.13384 0.00000 0.00001 -0.00001 0.00000 -3.13384 D92 -0.00109 0.00000 -0.00001 0.00001 0.00000 -0.00109 D93 -0.00572 0.00000 -0.00003 0.00002 0.00000 -0.00572 D94 3.12405 0.00000 -0.00003 0.00003 0.00001 3.12406 D95 -3.13851 0.00000 -0.00001 0.00000 -0.00001 -3.13851 D96 -0.00874 0.00000 -0.00001 0.00001 0.00000 -0.00873 D97 -3.08303 0.00000 0.00002 0.00021 0.00024 -3.08279 D98 0.04751 0.00000 0.00010 0.00013 0.00023 0.04774 D99 0.00560 0.00000 -0.00019 0.00027 0.00009 0.00568 D100 3.13614 0.00000 -0.00011 0.00019 0.00008 3.13622 D101 -3.13820 0.00000 0.00010 0.00015 0.00025 -3.13794 D102 0.01376 0.00000 0.00003 0.00023 0.00026 0.01402 D103 3.13612 0.00001 0.00003 0.00064 0.00067 3.13680 D104 -1.02825 0.00001 0.00005 0.00069 0.00074 -1.02751 D105 1.01795 0.00001 0.00004 0.00068 0.00072 1.01867 D106 -3.14148 0.00000 0.00001 0.00005 0.00006 -3.14142 D107 -1.05071 0.00000 0.00002 0.00007 0.00008 -1.05063 D108 1.05104 0.00000 0.00001 0.00008 0.00009 1.05113 D109 1.04838 0.00000 -0.00001 0.00004 0.00003 1.04842 D110 3.13915 0.00000 0.00000 0.00006 0.00005 3.13920 D111 -1.04229 0.00000 -0.00001 0.00007 0.00006 -1.04223 D112 -1.04884 0.00000 -0.00001 -0.00001 -0.00002 -1.04886 D113 1.04192 0.00000 -0.00001 0.00000 -0.00001 1.04192 D114 -3.13951 0.00000 -0.00001 0.00001 0.00000 -3.13951 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004589 0.001800 NO RMS Displacement 0.001043 0.001200 YES Predicted change in Energy=-4.062838D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.040260 -0.168199 0.057561 2 6 0 -0.016918 0.028879 1.883101 3 6 0 0.855198 -0.727033 2.677007 4 6 0 0.816500 -0.602069 4.060299 5 6 0 -0.082123 0.271915 4.666179 6 6 0 -0.947669 1.025355 3.882239 7 6 0 -0.916113 0.905766 2.495681 8 1 0 -1.599633 1.495421 1.898214 9 1 0 -1.651572 1.706321 4.346012 10 1 0 -0.107918 0.363688 5.745721 11 1 0 1.492955 -1.192048 4.667377 12 1 0 1.554121 -1.405688 2.203103 13 6 0 -1.475860 0.619549 -0.585668 14 6 0 -2.704094 -0.026790 -0.404056 15 6 0 -3.872535 0.537972 -0.898782 16 6 0 -3.829812 1.753997 -1.575558 17 6 0 -2.614060 2.402398 -1.755478 18 6 0 -1.440474 1.839048 -1.262306 19 1 0 -0.498172 2.349194 -1.413418 20 1 0 -2.573761 3.347772 -2.283065 21 1 0 -4.742433 2.192886 -1.960985 22 1 0 -4.817449 0.027801 -0.755216 23 1 0 -2.745855 -0.971967 0.123030 24 6 0 1.460404 0.858559 -0.476968 25 6 0 2.083227 0.549160 -1.686752 26 6 0 3.139296 1.325794 -2.147861 27 6 0 3.581925 2.414834 -1.403254 28 6 0 2.969482 2.723384 -0.192813 29 6 0 1.913878 1.946384 0.271981 30 1 0 1.453517 2.183593 1.222867 31 1 0 3.317917 3.564225 0.395042 32 1 0 4.409097 3.016671 -1.760972 33 1 0 3.623070 1.074439 -3.084148 34 1 0 1.744543 -0.310834 -2.251530 35 6 0 0.046528 -1.760510 -0.564742 36 6 0 1.143701 -2.630662 -0.345088 37 8 0 0.994713 -3.836604 -0.983737 38 6 0 2.065851 -4.777116 -0.805302 39 6 0 1.707236 -6.030999 -1.576821 40 1 0 2.499920 -6.775216 -1.466417 41 1 0 0.775664 -6.464343 -1.207240 42 1 0 1.585557 -5.814577 -2.640173 43 1 0 2.998085 -4.335640 -1.164860 44 1 0 2.192163 -4.982441 0.260186 45 8 0 2.150658 -2.386118 0.322583 46 1 0 -0.791564 -2.064676 -1.171508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.837038 0.000000 3 C 2.799628 1.400812 0.000000 4 C 4.100330 2.415134 1.389464 0.000000 5 C 4.631203 2.794430 2.415216 1.392286 0.000000 6 C 4.126590 2.419879 2.788149 2.406763 1.389749 7 C 2.830633 1.397403 2.415875 2.779127 2.410055 8 H 2.974035 2.157767 3.401766 3.861577 3.385474 9 H 4.976639 3.398799 3.871780 3.391412 2.150162 10 H 5.714895 3.878171 3.396214 2.151252 1.083743 11 H 4.940546 3.394492 2.141156 1.083610 2.150363 12 H 2.902844 2.151406 1.083352 2.153849 3.399763 13 C 1.825626 2.927836 4.229913 5.322807 5.444745 14 C 2.786497 3.529179 4.759396 5.714542 5.715876 15 C 4.089405 4.781614 6.061185 6.919482 6.738457 16 C 4.619456 5.429228 6.796259 7.674773 7.429739 17 C 4.115884 5.061423 6.440188 7.390456 7.224081 18 C 2.821996 3.898308 5.231927 6.275596 6.280760 19 H 2.964955 4.059865 5.293992 6.356091 6.438142 20 H 4.967261 5.908420 7.277644 8.205692 7.997571 21 H 5.702929 6.464551 7.833924 8.658486 8.326339 22 H 4.929134 5.477757 6.672995 7.438233 7.202391 23 H 2.900476 3.398035 4.421580 5.322526 5.411369 24 C 1.832147 2.905302 3.581611 4.809869 5.401435 25 C 2.780458 4.174345 4.709471 5.996542 6.717539 26 C 4.086554 5.281319 5.719314 6.903136 7.610475 27 C 4.620544 5.426286 5.827083 6.826396 7.406440 28 C 4.123625 4.526407 4.960992 5.812309 6.239534 29 C 2.833352 3.162358 3.748615 4.695764 5.108506 30 H 2.980966 2.690888 3.308209 4.026999 4.227185 31 H 4.978747 5.082727 5.448600 6.086805 6.375122 32 H 5.704139 6.464966 6.807435 7.738813 8.307407 33 H 4.924532 6.246301 6.640582 7.856885 8.627865 34 H 2.873469 4.507031 5.025399 6.386334 7.178509 35 C 1.709607 3.032801 3.497279 4.829684 5.613363 36 C 2.728265 3.658555 3.583308 4.861038 5.919493 37 O 3.930963 4.917735 4.805199 5.994687 7.068313 38 C 5.107804 5.887532 5.476800 6.531919 7.748781 39 C 6.310502 7.187899 6.852232 7.876790 9.050059 40 H 7.212843 7.990586 7.513561 8.454953 9.692148 41 H 6.463897 7.234662 6.928956 7.881301 8.978309 42 H 6.445719 7.561344 7.395197 8.523967 9.654497 43 H 5.254579 6.117952 5.689811 6.782414 8.044765 44 H 5.277184 5.712025 5.073165 5.959947 7.224501 45 O 3.072975 3.600807 3.158179 4.351244 5.560330 46 H 2.408145 3.783344 4.394563 5.665412 6.327839 6 7 8 9 10 6 C 0.000000 7 C 1.392063 0.000000 8 H 2.140649 1.082525 0.000000 9 H 1.083641 2.146046 2.457416 0.000000 10 H 2.148383 3.392608 4.278942 2.478853 0.000000 11 H 3.389685 3.862732 4.945186 4.288574 2.479100 12 H 3.871488 3.395656 4.295993 4.955111 4.294555 13 C 4.517285 3.144829 2.636692 5.053060 6.482532 14 C 4.750196 3.531998 2.972778 5.164749 6.686730 15 C 5.625882 4.516424 3.729072 5.814257 7.638857 16 C 6.214919 5.077807 4.136139 6.309675 8.329861 17 C 6.037960 4.816149 3.898863 6.216035 8.167318 18 C 5.231758 3.907484 3.183127 5.613859 7.284561 19 H 5.477096 4.187984 3.592916 5.908862 7.439610 20 H 6.785924 5.616725 4.675812 6.891259 8.913279 21 H 7.064463 6.013258 5.025641 7.040482 9.177037 22 H 6.121790 5.153599 4.421419 6.233999 8.034593 23 H 4.621084 3.536002 3.248554 5.119010 6.352743 24 C 4.982903 3.806141 3.925673 5.802089 6.436334 25 C 6.358204 5.159065 5.225978 7.189018 7.750947 26 C 7.290793 6.179422 6.233534 8.078837 8.589452 27 C 7.098191 6.140955 6.212371 7.806762 8.302408 28 C 5.901985 5.062567 5.172726 6.556637 7.092584 29 C 4.697947 3.746542 3.897789 5.419206 6.046025 30 H 3.765564 2.977926 3.201780 4.429831 5.119213 31 H 6.066434 5.422831 5.542722 6.614967 7.114039 32 H 8.031570 7.136728 7.197825 8.703102 9.153807 33 H 8.332144 7.194938 7.230338 9.133915 9.612077 34 H 6.830558 5.576309 5.627295 7.689608 8.236663 35 C 5.340891 4.171559 4.401942 6.246437 6.660182 36 C 5.967461 4.981880 5.439012 6.973478 6.901495 37 O 7.147672 6.184470 6.592933 8.132223 8.008985 38 C 8.045062 7.216907 7.751741 9.076906 8.606337 39 C 9.308168 8.460848 8.925147 10.306680 9.889713 40 H 10.066921 9.293277 9.824994 11.088538 10.477581 41 H 9.217823 8.419753 8.868130 10.172995 9.785009 42 H 9.784875 8.820338 9.174882 10.763350 10.552821 43 H 8.353589 7.496188 8.032603 9.407141 8.915552 44 H 7.685794 7.023518 7.682679 8.729709 7.997660 45 O 5.823137 4.996392 5.622601 6.884256 6.486372 46 H 5.925624 4.720944 4.769744 6.738179 7.362906 11 12 13 14 15 11 H 0.000000 12 H 2.474274 0.000000 13 C 6.300018 4.589075 0.000000 14 C 6.685244 5.179868 1.399748 0.000000 15 C 7.922347 6.545846 2.418419 1.388872 0.000000 16 C 8.716953 7.297166 2.794270 2.410573 1.392325 17 C 8.428564 6.895333 2.417128 2.781259 2.407026 18 C 7.276929 5.612929 1.395087 2.411365 2.782062 19 H 7.313074 5.602702 2.152374 3.395615 3.864156 20 H 9.244284 7.730491 3.395547 3.864625 3.390874 21 H 9.709430 8.362772 3.877807 3.392023 2.150288 22 H 8.409147 7.169620 3.397813 2.143027 1.083397 23 H 6.218283 4.796312 2.155936 1.083015 2.143227 24 C 5.538081 3.509755 2.947980 4.258192 5.359192 25 C 6.614771 4.385471 3.726182 4.989535 6.007672 26 C 7.449661 5.376306 4.923301 6.246242 7.165657 27 C 7.363828 5.631535 5.428875 6.817181 7.703641 28 C 6.413439 4.979247 4.933712 6.308529 7.217175 29 C 5.417236 3.885234 3.739836 5.067159 6.069340 30 H 4.822982 3.722085 3.781307 4.981807 5.964587 31 H 6.648720 5.574952 5.710797 7.056809 7.907894 32 H 8.218326 6.589540 6.462217 7.855021 8.687506 33 H 8.352275 6.195692 5.696351 6.959066 7.826092 34 H 6.979335 4.591157 3.743221 4.825371 5.839689 35 C 5.458056 3.171704 2.825382 3.255384 4.555618 36 C 5.226509 2.856971 4.181369 4.646413 5.958980 37 O 6.259154 4.047003 5.110722 5.341524 6.544787 38 C 6.567431 4.547406 6.458788 6.743809 7.970152 39 C 7.902618 5.975347 7.439372 7.542262 8.645516 40 H 8.355188 6.572043 8.441865 8.587876 9.716641 41 H 7.926079 6.150320 7.459037 7.361787 8.410310 42 H 8.647349 6.549551 7.415608 7.543195 8.554419 43 H 6.794304 4.691783 6.701159 7.187478 8.427829 44 H 5.854854 4.120096 6.749233 6.998073 8.282435 45 O 4.553637 2.203056 4.796934 5.446379 6.805945 46 H 6.330331 4.162272 2.831347 2.898228 4.042342 16 17 18 19 20 16 C 0.000000 17 C 1.389550 0.000000 18 C 2.411286 1.392081 0.000000 19 H 3.388270 2.144020 1.082135 0.000000 20 H 2.149035 1.083376 2.145352 2.462014 0.000000 21 H 1.083538 2.148510 3.393566 4.282290 2.478030 22 H 2.151311 3.390304 3.865452 4.947550 4.288434 23 H 3.389844 3.864259 3.394845 4.294514 4.947630 24 C 5.476778 4.540847 3.161203 2.633430 5.072736 25 C 6.035564 5.050121 3.776298 3.158869 5.465835 26 C 7.005667 5.866358 4.692753 3.849406 6.061823 27 C 7.443134 6.206001 5.057261 4.080638 6.287838 28 C 7.005861 5.806970 4.623156 3.695202 5.957059 29 C 6.036588 4.982044 3.690153 2.969985 5.350799 30 H 5.994106 5.046147 3.830141 3.284282 5.464964 31 H 7.632183 6.415834 5.325910 4.394242 6.475413 32 H 8.337167 7.049972 5.987733 4.964636 7.010172 33 H 7.634337 6.513880 5.435367 4.626119 6.649097 34 H 5.982801 5.158015 3.967983 3.578820 5.659871 35 C 5.329120 5.081967 3.956588 4.231621 5.992753 36 C 6.743525 6.437521 5.243811 5.351266 7.301846 37 O 7.408179 7.248722 6.182293 6.377885 8.126346 38 C 8.832190 8.622634 7.501786 7.597915 9.472253 39 C 9.553275 9.477748 8.482018 8.667073 10.333782 40 H 10.621906 10.510231 9.474909 9.604490 11.352710 41 H 9.428000 9.508412 8.594219 8.907503 10.423706 42 H 9.367120 9.270283 8.344660 8.514341 10.068569 43 H 9.158195 8.788979 7.605068 7.548019 9.556707 44 H 9.220290 9.038724 7.876975 7.986972 9.928474 45 O 7.517281 7.067585 5.767159 5.696769 7.873183 46 H 4.896577 4.859759 3.958331 4.430219 5.805718 21 22 23 24 25 21 H 0.000000 22 H 2.479335 0.000000 23 H 4.283192 2.462185 0.000000 24 C 6.515974 6.338693 4.626384 0.000000 25 C 7.026142 6.982758 5.376724 1.395425 0.000000 26 C 7.931483 8.181323 6.713542 2.414305 1.389627 27 C 8.345972 8.755991 7.337626 2.789417 2.409814 28 C 7.929785 8.259465 6.813255 2.415706 2.782904 29 C 7.025196 7.074381 5.500188 1.396398 2.411959 30 H 6.966117 6.919918 5.366742 2.155273 3.396143 31 H 8.508858 8.945030 7.577621 3.395790 3.866386 32 H 9.190709 9.750592 8.405476 3.873100 3.391724 33 H 8.514344 8.818262 7.418690 3.394277 2.144703 34 H 6.959446 6.738944 5.122431 2.144127 1.083176 35 C 6.364981 5.185809 2.981985 2.977628 3.277442 36 C 7.779738 6.539950 4.254298 3.506046 3.576876 37 O 8.380012 6.983343 4.839723 4.745338 4.573185 38 C 9.811690 8.394615 6.204311 5.677605 5.398747 39 C 10.458398 8.941790 6.950778 6.981161 6.591809 40 H 11.537899 10.016523 7.982618 7.767504 7.339528 41 H 10.293937 8.581094 6.658597 7.391012 7.150446 42 H 10.228598 8.870453 7.060262 7.016114 6.453978 43 H 10.157316 8.960469 6.779808 5.460527 4.997060 44 H 10.222893 8.675727 6.362919 5.932634 5.865241 45 O 8.584675 7.452729 5.100537 3.412280 3.557785 46 H 5.861695 4.556260 2.586328 3.754870 3.919444 26 27 28 29 30 26 C 0.000000 27 C 1.391535 0.000000 28 C 2.409214 1.391207 0.000000 29 C 2.782520 2.410029 1.390706 0.000000 30 H 3.865162 3.388230 2.143286 1.082767 0.000000 31 H 3.392468 2.150504 1.083510 2.145665 2.463214 32 H 2.149684 1.083690 2.148868 3.391833 4.281678 33 H 1.083443 2.150292 3.392052 3.865906 4.948491 34 H 2.152820 3.394821 3.865912 3.389958 4.286991 35 C 4.647231 5.534946 5.365380 4.234167 4.553143 36 C 4.783925 5.702778 5.658841 4.682232 5.072625 37 O 5.710059 6.778653 6.896283 5.988709 6.428247 38 C 6.340367 7.374291 7.579525 6.810953 7.275980 39 C 7.516601 8.653131 8.952540 8.191423 8.682289 40 H 8.154724 9.253742 9.595101 8.912451 9.412091 41 H 8.194984 9.314146 9.500328 8.615333 9.008424 42 H 7.324027 8.557959 8.988971 8.295839 8.883199 43 H 5.747874 6.779867 7.125694 6.534817 7.112476 44 H 6.818327 7.708317 7.758169 6.934421 7.268039 45 O 4.567142 5.298696 5.200300 4.339262 4.709434 46 H 5.282065 6.264752 6.166752 5.048928 5.368539 31 32 33 34 35 31 H 0.000000 32 H 2.477678 0.000000 33 H 4.289163 2.478083 0.000000 34 H 4.949336 4.291012 2.478124 0.000000 35 C 6.322656 6.579090 5.213060 2.798226 0.000000 36 C 6.606939 6.675321 5.232351 3.062211 1.417463 37 O 7.878488 7.696069 5.953010 3.821072 2.320512 38 C 8.519769 8.194340 6.469835 4.705580 3.638055 39 C 9.927279 9.444273 7.511971 5.759940 4.692475 40 H 10.537466 9.980619 8.092935 6.555549 5.655035 41 H 10.469123 10.168485 8.274282 6.316244 4.803175 42 H 10.008773 9.313233 7.197716 5.519738 4.807440 43 H 8.058750 7.510178 5.774359 4.353307 3.962716 44 H 8.621544 8.543165 7.065257 5.322874 3.957915 45 O 6.064184 6.215454 5.074374 3.331334 2.367719 46 H 7.143279 7.294822 5.744670 3.267147 1.078462 36 37 38 39 40 36 C 0.000000 37 O 1.372721 0.000000 38 C 2.381054 1.436572 0.000000 39 C 3.660195 2.382186 1.515278 0.000000 40 H 4.502669 3.336776 2.148928 1.092885 0.000000 41 H 3.946627 2.646309 2.161683 1.091881 1.771122 42 H 3.949679 2.646745 2.161888 1.091953 1.771042 43 H 2.649097 2.072521 1.092357 2.170311 2.508114 44 H 2.645088 2.072239 1.092418 2.170074 2.507970 45 O 1.232699 2.268609 2.645031 4.133947 4.752545 46 H 2.179120 2.523049 3.956800 4.705316 5.754132 41 42 43 44 45 41 H 0.000000 42 H 1.769582 0.000000 43 H 3.077715 2.521714 0.000000 44 H 2.521080 3.077743 1.760289 0.000000 45 O 4.567591 4.566355 2.594466 2.597405 0.000000 46 H 4.670606 4.676478 4.418005 4.411999 3.315465 46 46 H 0.000000 Stoichiometry C22H21O2P Framework group C1[X(C22H21O2P)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.213768 0.033978 -0.198724 2 6 0 -0.690140 -1.650497 0.358341 3 6 0 0.271321 -2.460351 0.976406 4 6 0 -0.066630 -3.742618 1.391364 5 6 0 -1.356547 -4.230458 1.200090 6 6 0 -2.314111 -3.429599 0.589270 7 6 0 -1.983838 -2.143986 0.169794 8 1 0 -2.738817 -1.533466 -0.308885 9 1 0 -3.319774 -3.802478 0.434733 10 1 0 -1.613178 -5.231980 1.525040 11 1 0 0.683565 -4.363527 1.866642 12 1 0 1.274055 -2.078094 1.124922 13 6 0 -1.551914 0.600381 -1.303922 14 6 0 -1.654413 0.043183 -2.583891 15 6 0 -2.649938 0.467195 -3.454585 16 6 0 -3.555728 1.447262 -3.057623 17 6 0 -3.461567 2.001300 -1.786787 18 6 0 -2.464392 1.580019 -0.911543 19 1 0 -2.396054 2.022552 0.073602 20 1 0 -4.161942 2.765801 -1.472597 21 1 0 -4.331557 1.776903 -3.738418 22 1 0 -2.718422 0.031356 -4.444082 23 1 0 -0.954870 -0.721040 -2.899368 24 6 0 -0.282427 1.061823 1.316395 25 6 0 0.481504 2.228739 1.360303 26 6 0 0.429102 3.056892 2.474969 27 6 0 -0.384400 2.724396 3.553871 28 6 0 -1.142450 1.558391 3.518533 29 6 0 -1.090067 0.726728 2.405136 30 1 0 -1.670650 -0.187137 2.392562 31 1 0 -1.769149 1.290549 4.360853 32 1 0 -0.420490 3.368022 4.424978 33 1 0 1.031315 3.957051 2.505029 34 1 0 1.125849 2.471159 0.524048 35 6 0 1.235418 0.189576 -1.092257 36 6 0 2.496040 -0.069465 -0.498176 37 8 0 3.541320 0.180700 -1.352091 38 6 0 4.854742 -0.062945 -0.823604 39 6 0 5.854783 0.264310 -1.913966 40 1 0 6.870970 0.091338 -1.550866 41 1 0 5.693212 -0.362294 -2.793434 42 1 0 5.772762 1.309574 -2.219021 43 1 0 5.008214 0.556501 0.062949 44 1 0 4.929374 -1.106414 -0.508991 45 8 0 2.696738 -0.463739 0.652396 46 1 0 1.161561 0.538607 -2.110001 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2096959 0.1567897 0.1541918 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 859 symmetry adapted cartesian basis functions of A symmetry. There are 809 symmetry adapted basis functions of A symmetry. 809 basis functions, 1232 primitive gaussians, 859 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2270.2926156119 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.26D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 9.89D-07 NBFU= 803 Initial guess from the checkpoint file: "/scratch/webmo-13362/124567/Gau-8359.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001471 -0.000054 0.000158 Ang= -0.17 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1343.09697736 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000005624 -0.000017099 -0.000005301 2 6 -0.000001936 -0.000008614 -0.000001035 3 6 -0.000005629 0.000003761 -0.000006772 4 6 -0.000004790 0.000008022 0.000007036 5 6 0.000001002 -0.000003294 -0.000001145 6 6 0.000000375 0.000002580 -0.000008079 7 6 0.000003295 0.000002491 -0.000001108 8 1 -0.000001538 0.000004797 -0.000002591 9 1 -0.000000188 0.000005590 -0.000002103 10 1 0.000000218 0.000003763 -0.000000276 11 1 -0.000001832 -0.000000327 0.000000727 12 1 0.000000693 0.000002983 0.000000111 13 6 0.000000953 0.000008733 -0.000007869 14 6 0.000001502 0.000008155 -0.000004560 15 6 -0.000002358 0.000005582 0.000000880 16 6 0.000005067 -0.000000657 0.000002484 17 6 0.000005264 -0.000002004 -0.000002195 18 6 0.000002403 -0.000001853 0.000000878 19 1 0.000002102 -0.000004630 0.000001335 20 1 0.000003824 0.000002994 -0.000002125 21 1 0.000001882 0.000004094 -0.000002902 22 1 0.000000935 0.000003395 -0.000003268 23 1 -0.000002551 0.000002101 -0.000000030 24 6 0.000002058 0.000014549 0.000013633 25 6 -0.000002161 -0.000003062 0.000003620 26 6 0.000003981 -0.000002087 0.000000743 27 6 0.000001653 -0.000006522 -0.000003690 28 6 0.000005888 -0.000003829 -0.000003670 29 6 0.000001023 -0.000006955 -0.000005671 30 1 0.000005398 0.000001791 0.000000034 31 1 0.000004691 -0.000002446 -0.000001035 32 1 0.000003940 -0.000003604 0.000000107 33 1 0.000003097 -0.000004690 -0.000000227 34 1 0.000003633 -0.000002102 -0.000005353 35 6 -0.000020337 0.000025236 0.000007033 36 6 0.000039928 -0.000003827 0.000013189 37 8 -0.000020148 0.000000200 0.000007564 38 6 0.000011715 -0.000007648 -0.000004699 39 6 -0.000005183 0.000000277 0.000002598 40 1 -0.000005165 -0.000003884 0.000003691 41 1 -0.000006007 -0.000001294 0.000003124 42 1 -0.000003849 -0.000002743 0.000002474 43 1 -0.000005264 -0.000001546 0.000007073 44 1 -0.000008040 -0.000006481 0.000003748 45 8 -0.000025184 -0.000003020 -0.000008351 46 1 0.000000018 -0.000006875 0.000001972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039928 RMS 0.000007039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024596 RMS 0.000004040 Search for a local minimum. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 DE= -6.49D-07 DEPred=-4.06D-08 R= 1.60D+01 Trust test= 1.60D+01 RLast= 3.64D-03 DXMaxT set to 1.28D+00 ITU= 0 0 1 1 1 1 0 1 0 1 1 1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00122 0.00321 0.00481 0.00739 0.01241 Eigenvalues --- 0.01369 0.01606 0.01915 0.02142 0.02186 Eigenvalues --- 0.02211 0.02652 0.02792 0.02815 0.02819 Eigenvalues --- 0.02826 0.02830 0.02833 0.02839 0.02842 Eigenvalues --- 0.02845 0.02855 0.02858 0.02859 0.02860 Eigenvalues --- 0.02860 0.02863 0.02863 0.02865 0.02866 Eigenvalues --- 0.02867 0.02870 0.02877 0.02914 0.02943 Eigenvalues --- 0.03064 0.05310 0.05504 0.05593 0.05621 Eigenvalues --- 0.06506 0.07506 0.08257 0.09283 0.11335 Eigenvalues --- 0.13620 0.13945 0.15563 0.15923 0.15990 Eigenvalues --- 0.15997 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16004 0.16007 0.16014 Eigenvalues --- 0.16029 0.16036 0.16050 0.16179 0.16319 Eigenvalues --- 0.16548 0.17497 0.19060 0.21926 0.21980 Eigenvalues --- 0.21996 0.22015 0.22052 0.22108 0.22292 Eigenvalues --- 0.23305 0.23451 0.23645 0.24115 0.25070 Eigenvalues --- 0.25600 0.25930 0.26065 0.26652 0.27265 Eigenvalues --- 0.28136 0.29144 0.31542 0.31715 0.32104 Eigenvalues --- 0.32122 0.32164 0.32509 0.33209 0.33216 Eigenvalues --- 0.33229 0.33247 0.33250 0.33262 0.33267 Eigenvalues --- 0.33275 0.33283 0.33327 0.33331 0.33449 Eigenvalues --- 0.33514 0.33704 0.34290 0.36038 0.39633 Eigenvalues --- 0.43994 0.48310 0.50394 0.50424 0.50466 Eigenvalues --- 0.50893 0.51100 0.51981 0.53730 0.55397 Eigenvalues --- 0.56113 0.56228 0.56551 0.56624 0.56699 Eigenvalues --- 0.56746 0.56808 0.56943 0.57046 0.57985 Eigenvalues --- 0.58733 0.92662 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-8.48438058D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.02336 0.11107 -0.16826 0.05951 -0.02567 Iteration 1 RMS(Cart)= 0.00070660 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.47150 -0.00001 0.00002 -0.00001 0.00002 3.47152 R2 3.44993 0.00000 0.00003 0.00002 0.00005 3.44999 R3 3.46226 0.00001 0.00000 0.00006 0.00005 3.46231 R4 3.23069 -0.00001 0.00003 -0.00005 -0.00002 3.23066 R5 2.64715 -0.00001 -0.00001 -0.00003 -0.00004 2.64711 R6 2.64071 0.00000 0.00002 0.00003 0.00005 2.64076 R7 2.62571 0.00000 0.00000 0.00002 0.00002 2.62572 R8 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 R9 2.63104 0.00000 0.00000 -0.00001 -0.00002 2.63102 R10 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R11 2.62625 0.00000 0.00001 0.00001 0.00001 2.62626 R12 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R13 2.63062 -0.00001 -0.00001 -0.00001 -0.00002 2.63060 R14 2.04779 0.00000 0.00000 0.00001 0.00001 2.04779 R15 2.04568 0.00000 0.00000 0.00000 -0.00001 2.04567 R16 2.64514 0.00000 0.00000 0.00001 0.00000 2.64515 R17 2.63633 -0.00001 0.00000 -0.00003 -0.00002 2.63631 R18 2.62459 0.00000 0.00000 0.00000 0.00000 2.62459 R19 2.04660 0.00000 0.00000 0.00001 0.00000 2.04661 R20 2.63111 0.00000 0.00000 -0.00001 -0.00001 2.63110 R21 2.04732 0.00000 0.00000 0.00000 0.00000 2.04733 R22 2.62587 0.00000 0.00000 0.00001 0.00001 2.62587 R23 2.04759 0.00000 0.00000 0.00000 0.00000 2.04759 R24 2.63065 0.00000 0.00000 0.00000 0.00000 2.63065 R25 2.04728 0.00000 0.00000 0.00000 0.00000 2.04729 R26 2.04494 0.00000 0.00000 0.00000 0.00000 2.04494 R27 2.63697 0.00001 0.00000 0.00001 0.00000 2.63697 R28 2.63881 0.00000 0.00001 -0.00001 0.00000 2.63881 R29 2.62602 0.00000 0.00000 0.00000 0.00001 2.62602 R30 2.04691 0.00000 0.00000 0.00001 0.00001 2.04691 R31 2.62962 -0.00001 0.00000 -0.00001 -0.00001 2.62961 R32 2.04741 0.00000 0.00000 0.00001 0.00001 2.04742 R33 2.62900 0.00000 0.00000 0.00000 0.00001 2.62901 R34 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R35 2.62805 0.00000 -0.00001 0.00000 0.00000 2.62805 R36 2.04754 0.00000 0.00000 0.00000 0.00001 2.04754 R37 2.04613 0.00000 0.00000 0.00000 0.00001 2.04614 R38 2.67862 0.00002 0.00000 0.00006 0.00006 2.67867 R39 2.03800 0.00000 0.00000 0.00000 0.00000 2.03799 R40 2.59407 0.00001 -0.00004 -0.00005 -0.00010 2.59397 R41 2.32946 -0.00002 0.00003 -0.00002 0.00000 2.32947 R42 2.71473 0.00001 0.00001 0.00003 0.00004 2.71477 R43 2.86346 0.00000 0.00000 -0.00001 -0.00001 2.86345 R44 2.06425 0.00000 -0.00001 -0.00001 -0.00002 2.06424 R45 2.06437 0.00000 0.00000 0.00002 0.00002 2.06439 R46 2.06525 0.00000 0.00000 0.00001 0.00001 2.06526 R47 2.06336 0.00000 0.00000 0.00000 0.00000 2.06336 R48 2.06349 0.00000 0.00000 0.00000 0.00000 2.06350 A1 1.85250 -0.00001 0.00002 -0.00001 0.00001 1.85251 A2 1.82754 0.00000 0.00000 0.00000 0.00000 1.82753 A3 2.05077 0.00000 0.00004 0.00005 0.00009 2.05086 A4 1.87455 0.00000 -0.00002 -0.00004 -0.00006 1.87450 A5 1.85114 0.00000 -0.00002 0.00000 -0.00002 1.85112 A6 1.99646 0.00000 -0.00002 -0.00001 -0.00003 1.99643 A7 2.07822 0.00001 0.00004 0.00005 0.00008 2.07831 A8 2.12113 -0.00001 -0.00004 -0.00005 -0.00009 2.12105 A9 2.08379 0.00000 0.00001 0.00000 0.00000 2.08379 A10 2.09250 0.00000 0.00000 0.00000 0.00000 2.09250 A11 2.08493 0.00000 -0.00001 -0.00002 -0.00003 2.08490 A12 2.10576 0.00000 0.00001 0.00002 0.00003 2.10579 A13 2.10327 0.00000 0.00000 0.00001 0.00000 2.10328 A14 2.08449 0.00000 0.00001 0.00000 0.00000 2.08449 A15 2.09543 0.00000 0.00000 0.00000 -0.00001 2.09542 A16 2.09073 0.00000 0.00000 -0.00001 -0.00001 2.09073 A17 2.09671 0.00000 0.00000 0.00001 0.00001 2.09672 A18 2.09574 0.00000 -0.00001 0.00000 0.00000 2.09574 A19 2.09574 0.00000 0.00000 0.00001 0.00001 2.09575 A20 2.09882 0.00000 -0.00001 -0.00001 -0.00001 2.09880 A21 2.08862 0.00000 0.00001 0.00000 0.00000 2.08863 A22 2.10033 0.00000 -0.00001 0.00000 -0.00001 2.10032 A23 2.10152 0.00000 0.00000 0.00002 0.00002 2.10155 A24 2.08132 0.00000 0.00001 -0.00002 -0.00001 2.08131 A25 2.07573 0.00000 -0.00001 0.00002 0.00001 2.07574 A26 2.12587 0.00000 0.00001 -0.00002 -0.00001 2.12586 A27 2.08154 0.00000 0.00000 0.00000 0.00000 2.08154 A28 2.09928 0.00000 0.00000 0.00001 0.00000 2.09928 A29 2.09435 0.00000 0.00000 0.00001 0.00001 2.09436 A30 2.08955 0.00000 0.00001 -0.00002 -0.00001 2.08954 A31 2.09725 0.00000 0.00000 -0.00001 -0.00001 2.09725 A32 2.08871 0.00000 0.00000 0.00001 0.00001 2.08872 A33 2.09722 0.00000 -0.00001 0.00000 0.00000 2.09722 A34 2.09131 0.00000 0.00000 0.00000 0.00000 2.09131 A35 2.09534 0.00000 0.00000 0.00000 0.00000 2.09534 A36 2.09653 0.00000 0.00000 0.00000 0.00000 2.09653 A37 2.09774 0.00000 0.00000 0.00000 0.00000 2.09774 A38 2.09762 0.00000 0.00000 0.00000 -0.00001 2.09761 A39 2.08782 0.00000 0.00000 0.00000 0.00000 2.08783 A40 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A41 2.09660 0.00000 0.00001 -0.00002 -0.00001 2.09659 A42 2.08732 0.00000 -0.00001 0.00002 0.00001 2.08733 A43 2.06536 -0.00001 -0.00001 -0.00008 -0.00009 2.06527 A44 2.13154 0.00002 0.00000 0.00009 0.00009 2.13163 A45 2.08607 -0.00001 0.00000 -0.00001 -0.00001 2.08606 A46 2.09781 0.00000 0.00000 0.00002 0.00001 2.09783 A47 2.08119 0.00000 -0.00002 0.00001 0.00000 2.08119 A48 2.10405 -0.00001 0.00002 -0.00003 -0.00001 2.10404 A49 2.09620 0.00000 0.00000 -0.00001 -0.00001 2.09620 A50 2.09028 0.00000 0.00000 0.00001 0.00001 2.09029 A51 2.09665 0.00000 0.00000 0.00000 0.00000 2.09665 A52 2.09337 0.00000 0.00000 0.00000 0.00000 2.09337 A53 2.09531 0.00000 0.00000 0.00001 0.00001 2.09532 A54 2.09445 0.00000 0.00000 -0.00001 -0.00001 2.09445 A55 2.09558 0.00000 0.00000 0.00001 0.00001 2.09559 A56 2.09740 0.00000 0.00000 -0.00001 -0.00001 2.09738 A57 2.09018 0.00000 0.00000 0.00000 0.00000 2.09018 A58 2.09727 0.00000 0.00000 -0.00001 -0.00001 2.09727 A59 2.09857 0.00000 0.00000 0.00002 0.00001 2.09858 A60 2.08728 0.00000 0.00000 -0.00001 -0.00001 2.08728 A61 2.11553 0.00000 -0.00006 -0.00010 -0.00017 2.11537 A62 2.05402 0.00001 0.00002 0.00009 0.00011 2.05413 A63 2.11247 -0.00001 0.00005 0.00001 0.00006 2.11253 A64 1.96404 -0.00001 0.00003 0.00003 0.00006 1.96411 A65 2.20737 0.00000 -0.00005 -0.00002 -0.00007 2.20730 A66 2.11172 0.00001 0.00002 -0.00001 0.00001 2.11173 A67 2.02243 0.00001 0.00004 -0.00005 -0.00001 2.02242 A68 1.87764 0.00000 0.00000 0.00000 0.00000 1.87763 A69 1.90800 0.00000 0.00000 0.00000 0.00000 1.90800 A70 1.90754 0.00000 0.00000 -0.00005 -0.00005 1.90749 A71 1.94853 0.00000 0.00001 0.00004 0.00005 1.94858 A72 1.94813 0.00000 0.00000 -0.00002 -0.00001 1.94811 A73 1.87374 0.00000 0.00000 0.00002 0.00002 1.87375 A74 1.91814 0.00000 0.00000 0.00001 0.00000 1.91814 A75 1.93691 0.00000 0.00001 0.00001 0.00002 1.93693 A76 1.93712 0.00000 0.00000 -0.00002 -0.00002 1.93711 A77 1.89059 0.00000 0.00000 0.00000 0.00000 1.89059 A78 1.89037 0.00000 0.00000 -0.00001 -0.00001 1.89037 A79 1.88936 0.00000 0.00000 0.00000 0.00000 1.88936 D1 2.89659 0.00000 0.00020 0.00054 0.00074 2.89733 D2 -0.23588 0.00000 0.00020 0.00044 0.00064 -0.23523 D3 -1.40657 0.00000 0.00019 0.00050 0.00069 -1.40588 D4 1.74416 0.00000 0.00018 0.00040 0.00058 1.74474 D5 0.83039 0.00000 0.00018 0.00052 0.00071 0.83109 D6 -2.30207 0.00000 0.00018 0.00042 0.00060 -2.30147 D7 -1.27983 0.00000 -0.00014 -0.00033 -0.00047 -1.28030 D8 1.87238 0.00000 -0.00009 -0.00040 -0.00049 1.87189 D9 3.05598 0.00000 -0.00014 -0.00031 -0.00045 3.05553 D10 -0.07500 0.00000 -0.00009 -0.00039 -0.00047 -0.07547 D11 0.91408 0.00000 -0.00009 -0.00028 -0.00037 0.91370 D12 -2.21690 0.00000 -0.00004 -0.00036 -0.00039 -2.21730 D13 2.72551 0.00001 -0.00001 0.00012 0.00011 2.72562 D14 -0.43882 0.00001 0.00000 0.00011 0.00011 -0.43871 D15 -1.59331 0.00000 0.00001 0.00010 0.00011 -1.59320 D16 1.52555 0.00000 0.00001 0.00009 0.00010 1.52565 D17 0.45603 0.00000 -0.00004 0.00007 0.00003 0.45605 D18 -2.70830 0.00000 -0.00004 0.00006 0.00002 -2.70828 D19 -1.15946 0.00000 0.00013 0.00003 0.00016 -1.15930 D20 2.03353 0.00000 0.00001 0.00005 0.00007 2.03360 D21 3.05680 0.00000 0.00009 0.00002 0.00011 3.05691 D22 -0.03339 0.00000 -0.00003 0.00004 0.00001 -0.03338 D23 0.99412 0.00000 0.00014 0.00007 0.00021 0.99432 D24 -2.09608 0.00000 0.00002 0.00009 0.00011 -2.09597 D25 -3.12949 0.00000 -0.00001 0.00001 0.00000 -3.12949 D26 0.01109 0.00000 -0.00001 -0.00003 -0.00004 0.01104 D27 0.00317 0.00000 0.00000 0.00010 0.00010 0.00327 D28 -3.13944 0.00000 0.00000 0.00006 0.00006 -3.13938 D29 3.12988 0.00000 0.00002 0.00002 0.00004 3.12993 D30 -0.00565 0.00000 0.00002 0.00002 0.00003 -0.00562 D31 -0.00255 0.00000 0.00002 -0.00008 -0.00006 -0.00261 D32 -3.13808 0.00000 0.00001 -0.00008 -0.00007 -3.13815 D33 -0.00203 0.00000 -0.00001 -0.00005 -0.00006 -0.00210 D34 3.13919 0.00000 0.00000 -0.00005 -0.00004 3.13914 D35 3.14059 0.00000 -0.00001 -0.00001 -0.00002 3.14057 D36 -0.00137 0.00000 0.00001 -0.00001 0.00000 -0.00137 D37 0.00023 0.00000 0.00001 -0.00003 -0.00002 0.00022 D38 3.14030 0.00000 0.00001 0.00004 0.00005 3.14035 D39 -3.14099 0.00000 -0.00001 -0.00003 -0.00004 -3.14102 D40 -0.00092 0.00000 -0.00001 0.00004 0.00003 -0.00089 D41 0.00041 0.00000 0.00000 0.00006 0.00006 0.00046 D42 3.13930 0.00000 -0.00001 0.00005 0.00004 3.13933 D43 -3.13966 0.00000 0.00001 -0.00002 -0.00001 -3.13967 D44 -0.00077 0.00000 -0.00001 -0.00002 -0.00003 -0.00080 D45 0.00077 0.00000 -0.00002 0.00000 -0.00002 0.00075 D46 3.13637 0.00000 -0.00001 0.00000 -0.00001 3.13636 D47 -3.13814 0.00000 0.00000 0.00000 0.00000 -3.13814 D48 -0.00254 0.00000 0.00000 0.00001 0.00001 -0.00253 D49 -3.12550 0.00000 0.00006 -0.00011 -0.00004 -3.12554 D50 0.01473 0.00000 0.00007 -0.00004 0.00003 0.01476 D51 0.00575 0.00000 0.00002 -0.00004 -0.00002 0.00573 D52 -3.13720 0.00000 0.00002 0.00003 0.00005 -3.13716 D53 3.12630 0.00000 -0.00006 0.00011 0.00005 3.12635 D54 -0.00714 0.00000 -0.00005 0.00005 0.00000 -0.00713 D55 -0.00465 0.00000 -0.00001 0.00004 0.00003 -0.00462 D56 -3.13808 0.00000 0.00000 -0.00002 -0.00002 -3.13810 D57 -0.00352 0.00000 -0.00001 0.00001 0.00000 -0.00352 D58 3.13841 0.00000 0.00000 -0.00001 0.00000 3.13841 D59 3.13943 0.00000 -0.00001 -0.00006 -0.00007 3.13936 D60 -0.00182 0.00000 0.00000 -0.00008 -0.00007 -0.00189 D61 0.00013 0.00000 0.00000 0.00003 0.00002 0.00015 D62 3.14135 0.00000 -0.00001 0.00000 -0.00001 3.14134 D63 3.14138 0.00000 -0.00002 0.00004 0.00002 3.14140 D64 -0.00059 0.00000 -0.00002 0.00001 -0.00001 -0.00060 D65 0.00098 0.00000 0.00001 -0.00003 -0.00002 0.00097 D66 3.13927 0.00000 -0.00001 0.00002 0.00002 3.13929 D67 -3.14024 0.00000 0.00002 0.00000 0.00002 -3.14022 D68 -0.00195 0.00000 0.00000 0.00005 0.00005 -0.00190 D69 0.00131 0.00000 -0.00001 0.00000 -0.00001 0.00130 D70 3.13479 0.00000 -0.00002 0.00006 0.00004 3.13482 D71 -3.13700 0.00000 0.00001 -0.00005 -0.00004 -3.13704 D72 -0.00352 0.00000 0.00000 0.00001 0.00000 -0.00352 D73 3.10948 0.00000 0.00001 -0.00001 0.00000 3.10948 D74 -0.04948 0.00000 -0.00001 0.00000 0.00000 -0.04948 D75 -0.00999 0.00000 0.00000 0.00000 0.00000 -0.00998 D76 3.11424 0.00000 -0.00001 0.00001 0.00000 3.11424 D77 -3.10671 0.00000 -0.00001 0.00000 0.00000 -3.10671 D78 0.04677 0.00000 -0.00001 0.00003 0.00002 0.04679 D79 0.01188 0.00000 0.00000 -0.00001 -0.00001 0.01188 D80 -3.11782 0.00000 -0.00001 0.00002 0.00001 -3.11781 D81 0.00192 0.00000 0.00000 0.00000 0.00000 0.00192 D82 3.13291 0.00000 0.00000 0.00001 0.00000 3.13291 D83 -3.12208 0.00000 0.00001 -0.00001 0.00000 -3.12207 D84 0.00891 0.00000 0.00001 0.00000 0.00001 0.00892 D85 0.00432 0.00000 -0.00001 0.00001 0.00000 0.00432 D86 3.13574 0.00000 0.00000 0.00001 0.00000 3.13574 D87 -3.12663 0.00000 0.00000 0.00000 0.00000 -3.12663 D88 0.00479 0.00000 0.00000 0.00000 0.00000 0.00479 D89 -0.00241 0.00000 0.00001 -0.00002 -0.00001 -0.00242 D90 3.13034 0.00000 0.00001 -0.00002 -0.00001 3.13033 D91 -3.13384 0.00000 0.00000 -0.00001 -0.00001 -3.13385 D92 -0.00109 0.00000 0.00000 -0.00001 -0.00001 -0.00110 D93 -0.00572 0.00000 0.00000 0.00001 0.00001 -0.00571 D94 3.12406 0.00000 0.00000 -0.00001 -0.00001 3.12405 D95 -3.13851 0.00000 0.00000 0.00001 0.00001 -3.13850 D96 -0.00873 0.00000 0.00000 -0.00001 -0.00001 -0.00874 D97 -3.08279 0.00001 -0.00007 0.00010 0.00002 -3.08277 D98 0.04774 0.00000 -0.00010 0.00008 -0.00003 0.04772 D99 0.00568 0.00001 0.00005 0.00008 0.00012 0.00580 D100 3.13622 0.00000 0.00002 0.00006 0.00007 3.13629 D101 -3.13794 0.00000 0.00009 0.00008 0.00017 -3.13777 D102 0.01402 0.00000 0.00012 0.00009 0.00021 0.01424 D103 3.13680 0.00001 0.00014 0.00079 0.00093 3.13772 D104 -1.02751 0.00001 0.00015 0.00084 0.00098 -1.02652 D105 1.01867 0.00001 0.00014 0.00084 0.00097 1.01964 D106 -3.14142 0.00000 -0.00001 0.00010 0.00009 -3.14132 D107 -1.05063 0.00000 -0.00001 0.00011 0.00010 -1.05053 D108 1.05113 0.00000 0.00000 0.00011 0.00011 1.05123 D109 1.04842 0.00000 -0.00001 0.00007 0.00006 1.04848 D110 3.13920 0.00000 -0.00001 0.00009 0.00007 3.13927 D111 -1.04223 0.00000 -0.00001 0.00009 0.00008 -1.04215 D112 -1.04886 0.00000 -0.00001 0.00003 0.00002 -1.04885 D113 1.04192 0.00000 -0.00001 0.00004 0.00003 1.04195 D114 -3.13951 0.00000 -0.00001 0.00004 0.00004 -3.13947 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.003517 0.001800 NO RMS Displacement 0.000707 0.001200 YES Predicted change in Energy=-2.395101D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.040121 -0.168337 0.057627 2 6 0 -0.016960 0.028804 1.883173 3 6 0 0.855653 -0.726469 2.677100 4 6 0 0.816958 -0.601379 4.060391 5 6 0 -0.082110 0.272164 4.666225 6 6 0 -0.948105 1.025056 3.882243 7 6 0 -0.916597 0.905309 2.495710 8 1 0 -1.600476 1.494532 1.898233 9 1 0 -1.652334 1.705705 4.345992 10 1 0 -0.107871 0.364076 5.745758 11 1 0 1.493785 -1.190905 4.667498 12 1 0 1.554930 -1.404765 2.203203 13 6 0 -1.475941 0.619589 -0.585599 14 6 0 -2.704188 -0.026856 -0.404439 15 6 0 -3.872570 0.538065 -0.899130 16 6 0 -3.829767 1.754355 -1.575415 17 6 0 -2.613996 2.402847 -1.754902 18 6 0 -1.440475 1.839331 -1.261768 19 1 0 -0.498159 2.349560 -1.412504 20 1 0 -2.573643 3.348441 -2.282095 21 1 0 -4.742337 2.193368 -1.960826 22 1 0 -4.817497 0.027813 -0.755923 23 1 0 -2.746022 -0.972210 0.122326 24 6 0 1.460333 0.858323 -0.477005 25 6 0 2.082917 0.548841 -1.686891 26 6 0 3.139025 1.325318 -2.148184 27 6 0 3.581931 2.414289 -1.403654 28 6 0 2.969730 2.722924 -0.193108 29 6 0 1.914088 1.946086 0.271866 30 1 0 1.453932 2.183367 1.222837 31 1 0 3.318396 3.563714 0.394686 32 1 0 4.409129 3.016017 -1.761503 33 1 0 3.622607 1.073893 -3.084555 34 1 0 1.744017 -0.311109 -2.251615 35 6 0 0.046226 -1.760603 -0.564759 36 6 0 1.143383 -2.630775 -0.344908 37 8 0 0.994584 -3.836697 -0.983530 38 6 0 2.065653 -4.777241 -0.804673 39 6 0 1.707887 -6.030654 -1.577334 40 1 0 2.500490 -6.774910 -1.466577 41 1 0 0.775948 -6.464274 -1.209004 42 1 0 1.587315 -5.813563 -2.640678 43 1 0 2.998194 -4.335434 -1.162998 44 1 0 2.190893 -4.983243 0.260822 45 8 0 2.150213 -2.386136 0.322920 46 1 0 -0.791837 -2.064752 -1.171569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.837047 0.000000 3 C 2.799686 1.400790 0.000000 4 C 4.100380 2.415124 1.389474 0.000000 5 C 4.631215 2.794431 2.415220 1.392277 0.000000 6 C 4.126557 2.419882 2.788146 2.406756 1.389755 7 C 2.830596 1.397429 2.415880 2.779127 2.410057 8 H 2.973974 2.157801 3.401772 3.861574 3.385469 9 H 4.976597 3.398812 3.871780 3.391403 2.150161 10 H 5.714910 3.878174 3.396223 2.151250 1.083745 11 H 4.940617 3.394482 2.141167 1.083612 2.150353 12 H 2.902912 2.151367 1.083352 2.153875 3.399775 13 C 1.825654 2.927881 4.230060 5.322910 5.444733 14 C 2.786531 3.529513 4.760022 5.715177 5.716322 15 C 4.089443 4.781870 6.061730 6.920033 6.738802 16 C 4.619482 5.429259 6.796436 7.674884 7.429663 17 C 4.115895 5.061252 6.440010 7.390159 7.223650 18 C 2.822003 3.898084 5.231656 6.275225 6.280308 19 H 2.964934 4.059427 5.293357 6.355324 6.437361 20 H 4.967272 5.908136 7.277265 8.205143 7.996897 21 H 5.702957 6.464585 7.834112 8.658605 8.326256 22 H 4.929178 5.478137 6.673771 7.439076 7.203005 23 H 2.900516 3.398587 4.422593 5.323598 5.412200 24 C 1.832175 2.905330 3.581282 4.809638 5.401437 25 C 2.780414 4.174360 4.709247 5.996407 6.717587 26 C 4.086540 5.281386 5.719002 6.902938 7.610586 27 C 4.620575 5.426398 5.826620 6.826061 7.406573 28 C 4.123695 4.526538 4.960416 5.811856 6.239637 29 C 2.833449 3.162472 3.748065 4.695337 5.108543 30 H 2.981122 2.691043 3.307562 4.026445 4.227179 31 H 4.978845 5.082892 5.447953 6.086262 6.375248 32 H 5.704171 6.465088 6.806951 7.738455 8.307565 33 H 4.924494 6.246358 6.640332 7.856745 8.627994 34 H 2.873367 4.507000 5.025330 6.386322 7.178541 35 C 1.709594 3.032877 3.497750 4.830097 5.613537 36 C 2.728153 3.658429 3.583532 4.861240 5.919488 37 O 3.930887 4.917653 4.805521 5.994995 7.068361 38 C 5.107674 5.887263 5.476823 6.531914 7.748554 39 C 6.310412 7.187993 6.852802 7.877482 9.050505 40 H 7.212726 7.990551 7.513933 8.455421 9.692385 41 H 6.464102 7.235353 6.930408 7.883003 8.979653 42 H 6.445404 7.561229 7.395445 8.524355 9.654733 43 H 5.254029 6.116935 5.688714 6.781206 8.043511 44 H 5.277350 5.712027 5.073596 5.960297 7.224501 45 O 3.072702 3.600412 3.157933 4.351047 5.560046 46 H 2.408208 3.783499 4.395166 5.665958 6.328090 6 7 8 9 10 6 C 0.000000 7 C 1.392051 0.000000 8 H 2.140630 1.082522 0.000000 9 H 1.083645 2.146040 2.457399 0.000000 10 H 2.148389 3.392607 4.278931 2.478846 0.000000 11 H 3.389681 3.862735 4.945185 4.288564 2.479095 12 H 3.871485 3.395652 4.295989 4.955110 4.294579 13 C 4.517149 3.144673 2.636371 5.052857 6.482514 14 C 4.750368 3.532036 2.972389 5.164762 6.687198 15 C 5.625939 4.516368 3.728603 5.814133 7.639225 16 C 6.214651 5.077548 4.135635 6.309251 8.329763 17 C 6.037459 4.815754 3.898416 6.215441 8.166832 18 C 5.231284 3.907107 3.182781 5.613352 7.284067 19 H 5.476414 4.187492 3.592653 5.908211 7.438763 20 H 6.785246 5.616236 4.675379 6.890496 8.912513 21 H 7.064179 6.012995 5.025137 7.040021 9.176929 22 H 6.122032 5.153653 4.420976 6.234029 8.035266 23 H 4.621532 3.536217 3.248221 5.119252 6.353620 24 C 4.983113 3.806447 3.926203 5.802418 6.436329 25 C 6.358390 5.159293 5.226358 7.189306 7.750998 26 C 7.291148 6.179824 6.234179 8.079366 8.589566 27 C 7.098725 6.141564 6.213352 7.807564 8.302536 28 C 5.902599 5.063299 5.173919 6.557564 7.092667 29 C 4.698433 3.747196 3.898863 5.419932 6.046038 30 H 3.766153 2.978766 3.203133 4.430706 5.119167 31 H 6.067196 5.423705 5.544138 6.616130 7.114138 32 H 8.032169 7.137387 7.198884 8.704008 9.153963 33 H 8.332471 7.195286 7.230885 9.134398 9.612218 34 H 6.830598 5.576345 5.627362 7.689679 8.236707 35 C 5.340826 4.171401 4.401574 6.246269 6.660378 36 C 5.967263 4.981618 5.438621 6.973209 6.901520 37 O 7.147477 6.184201 6.592487 8.131925 8.009071 38 C 8.044661 7.216490 7.751215 9.076419 8.606131 39 C 9.308294 8.460803 8.924867 10.306704 9.890260 40 H 10.066884 9.293114 9.824639 11.088406 10.477903 41 H 9.218634 8.420236 8.868196 10.173647 9.786532 42 H 9.784864 8.820164 9.174528 10.763284 10.553160 43 H 8.352400 7.495140 8.031650 9.405943 8.914256 44 H 7.685548 7.023265 7.682262 8.729320 7.997665 45 O 5.822764 4.995993 5.622175 6.883868 6.486122 46 H 5.925568 4.720780 4.769285 6.737974 7.363181 11 12 13 14 15 11 H 0.000000 12 H 2.474313 0.000000 13 C 6.300174 4.589293 0.000000 14 C 6.685995 5.180591 1.399751 0.000000 15 C 7.923033 6.546512 2.418425 1.388874 0.000000 16 C 8.717152 7.297463 2.794267 2.410566 1.392320 17 C 8.428295 6.895249 2.417116 2.781249 2.407025 18 C 7.276566 5.612721 1.395075 2.411357 2.782066 19 H 7.312261 5.602095 2.152354 3.395602 3.864158 20 H 9.243727 7.730200 3.395538 3.864617 3.390872 21 H 9.709646 8.363091 3.877806 3.392019 2.150285 22 H 8.410176 7.170532 3.397824 2.143036 1.083398 23 H 6.219517 4.797431 2.155943 1.083017 2.143225 24 C 5.537723 3.509136 2.947964 4.258174 5.359162 25 C 6.614534 4.384995 3.726032 4.989237 6.007371 26 C 7.449277 5.375619 4.923173 6.245972 7.165359 27 C 7.363197 5.630571 5.428833 6.817105 7.703528 28 C 6.412641 4.978131 4.933767 6.308668 7.217281 29 C 5.416545 3.884233 3.739938 5.067382 6.069528 30 H 4.822136 3.721023 3.781534 4.982276 5.965014 31 H 6.647747 5.573718 5.710910 7.057076 7.908129 32 H 8.217632 6.588524 6.462171 7.854933 8.687374 33 H 8.351978 6.195113 5.696170 6.958664 7.825655 34 H 6.979311 4.590995 3.742984 4.824871 5.839209 35 C 5.458617 3.172447 2.825374 3.255205 4.555507 36 C 5.226875 2.857506 4.181346 4.646261 5.958900 37 O 6.259676 4.047659 5.110804 5.341456 6.544834 38 C 6.567610 4.547719 6.458843 6.743718 7.970188 39 C 7.903603 5.976178 7.439491 7.542392 8.645781 40 H 8.355923 6.572657 8.441963 8.587959 9.716866 41 H 7.928240 6.152121 7.459273 7.361998 8.410558 42 H 8.647956 6.549941 7.415681 7.543457 8.554911 43 H 6.793085 4.690751 6.701009 7.187240 8.427812 44 H 5.855474 4.121018 6.749357 6.997868 8.282265 45 O 4.553552 2.202933 4.796746 5.446142 6.805753 46 H 6.331065 4.163170 2.831438 2.898033 4.042251 16 17 18 19 20 16 C 0.000000 17 C 1.389553 0.000000 18 C 2.411289 1.392079 0.000000 19 H 3.388277 2.144025 1.082134 0.000000 20 H 2.149035 1.083378 2.145355 2.462029 0.000000 21 H 1.083540 2.148516 3.393571 4.282301 2.478031 22 H 2.151308 3.390304 3.865457 4.947554 4.288432 23 H 3.389835 3.864250 3.394840 4.294502 4.947623 24 C 5.476727 4.540786 3.161158 2.633370 5.072672 25 C 6.035356 5.050045 3.776292 3.159086 5.465855 26 C 7.005441 5.866259 4.692735 3.849598 6.061810 27 C 7.443003 6.205886 5.057199 4.080613 6.287718 28 C 7.005859 5.806862 4.623059 3.694940 5.956855 29 C 6.036645 4.981964 3.690057 2.969651 5.350612 30 H 5.994309 5.046102 3.830041 3.283794 5.464733 31 H 7.632255 6.415732 5.325804 4.393882 6.475155 32 H 8.337016 7.049845 5.987669 4.964619 7.010038 33 H 7.634030 6.513779 5.435369 4.626423 6.649137 34 H 5.982513 5.157961 3.968019 3.579192 5.659984 35 C 5.329135 5.082081 3.956719 4.231839 5.992936 36 C 6.743570 6.437650 5.243930 5.351463 7.302054 37 O 7.408411 7.249054 6.182574 6.378249 8.126790 38 C 8.832428 8.622977 7.502060 7.598281 9.472727 39 C 9.553638 9.478088 8.482242 8.667283 10.334196 40 H 10.622258 10.510582 9.475142 9.604726 11.353155 41 H 9.428294 9.508710 8.594485 8.907773 10.424042 42 H 9.367655 9.270653 8.344800 8.514351 10.068985 43 H 9.158421 8.789281 7.605213 7.548237 9.557179 44 H 9.220376 9.039050 7.877349 7.987553 9.928957 45 O 7.517147 7.067488 5.767048 5.696699 7.873137 46 H 4.896702 4.860040 3.958628 4.430626 5.806096 21 22 23 24 25 21 H 0.000000 22 H 2.479329 0.000000 23 H 4.283186 2.462189 0.000000 24 C 6.515919 6.338667 4.626389 0.000000 25 C 7.025923 6.982398 5.376385 1.395426 0.000000 26 C 7.931235 8.180963 6.713243 2.414318 1.389630 27 C 8.345819 8.755868 7.337574 2.789424 2.409806 28 C 7.929769 8.259618 6.813467 2.415701 2.782887 29 C 7.025244 7.074628 5.500495 1.396398 2.411955 30 H 6.966317 6.920457 5.367347 2.155282 3.396146 31 H 8.508919 8.945348 7.577992 3.395789 3.866372 32 H 9.190528 9.750445 8.405412 3.873109 3.391723 33 H 8.514005 8.817718 7.418225 3.394291 2.144712 34 H 6.959149 6.738354 5.121826 2.144129 1.083181 35 C 6.365001 5.185632 2.981661 2.977612 3.277319 36 C 7.779798 6.539809 4.254012 3.505954 3.576815 37 O 8.380278 6.983303 4.839457 4.745177 4.572978 38 C 9.811973 8.394562 6.204016 5.677444 5.398682 39 C 10.458825 8.942057 6.950828 6.980689 6.591086 40 H 11.538321 10.016736 7.982596 7.767074 7.338954 41 H 10.294245 8.581323 6.658790 7.390848 7.149848 42 H 10.229254 8.871053 7.060503 7.015103 6.452559 43 H 10.157638 8.960394 6.779333 5.459919 4.996833 44 H 10.222972 8.675366 6.362444 5.933127 5.865936 45 O 8.584556 7.452518 5.100249 3.412086 3.557802 46 H 5.861823 4.556043 2.585856 3.754872 3.919265 26 27 28 29 30 26 C 0.000000 27 C 1.391528 0.000000 28 C 2.409208 1.391210 0.000000 29 C 2.782529 2.410037 1.390704 0.000000 30 H 3.865174 3.388238 2.143284 1.082770 0.000000 31 H 3.392460 2.150501 1.083513 2.145667 2.463213 32 H 2.149686 1.083692 2.148868 3.391838 4.281679 33 H 1.083446 2.150290 3.392051 3.865918 4.948505 34 H 2.152821 3.394814 3.865899 3.389957 4.287000 35 C 4.647101 5.534860 5.365353 4.234194 4.553244 36 C 4.783834 5.702643 5.658682 4.682100 5.072497 37 O 5.709767 6.778325 6.895983 5.988496 6.428081 38 C 6.340219 7.374008 7.579171 6.810656 7.275649 39 C 7.515607 8.652126 8.951729 8.190876 8.681912 40 H 8.153895 9.252830 9.594308 8.911893 9.411640 41 H 8.194140 9.313448 9.499964 8.615248 9.008619 42 H 7.322156 8.556066 8.987395 8.294688 8.882309 43 H 5.747568 6.779191 7.124739 6.533883 7.111380 44 H 6.819106 7.709017 7.758714 6.934864 7.268348 45 O 4.567164 5.298580 5.200036 4.338952 4.709035 46 H 5.281858 6.264625 6.166734 5.048996 5.368722 31 32 33 34 35 31 H 0.000000 32 H 2.477664 0.000000 33 H 4.289157 2.478090 0.000000 34 H 4.949326 4.291013 2.478129 0.000000 35 C 6.322656 6.578998 5.212892 2.798037 0.000000 36 C 6.606768 6.675185 5.232283 3.062212 1.417493 37 O 7.878176 7.695715 5.952705 3.820923 2.320542 38 C 8.519352 8.194039 6.469756 4.705681 3.638097 39 C 9.926455 9.443139 7.510823 5.759267 4.692522 40 H 10.536623 9.979586 8.092016 6.555095 5.655083 41 H 10.468831 10.167653 8.273157 6.315508 4.803339 42 H 10.007167 9.311125 7.195588 5.518417 4.807377 43 H 8.057633 7.509512 5.774348 4.353532 3.962544 44 H 8.622045 8.543917 7.066134 5.323615 3.958104 45 O 6.063870 6.215365 5.074508 3.331510 2.367705 46 H 7.143305 7.294675 5.744382 3.266851 1.078460 36 37 38 39 40 36 C 0.000000 37 O 1.372671 0.000000 38 C 2.381026 1.436594 0.000000 39 C 3.660153 2.382195 1.515271 0.000000 40 H 4.502637 3.336793 2.148926 1.092888 0.000000 41 H 3.946820 2.646281 2.161690 1.091881 1.771125 42 H 3.949401 2.646784 2.161870 1.091955 1.771042 43 H 2.648671 2.072534 1.092348 2.170331 2.508169 44 H 2.645428 2.072229 1.092429 2.170066 2.507954 45 O 1.232701 2.268572 2.644996 4.133901 4.752509 46 H 2.179180 2.523182 3.956951 4.705491 5.754306 41 42 43 44 45 41 H 0.000000 42 H 1.769585 0.000000 43 H 3.077735 2.521701 0.000000 44 H 2.521093 3.077733 1.760300 0.000000 45 O 4.567998 4.565854 2.593606 2.598168 0.000000 46 H 4.670669 4.676776 4.418190 4.412030 3.315486 46 46 H 0.000000 Stoichiometry C22H21O2P Framework group C1[X(C22H21O2P)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.213751 0.034103 -0.198780 2 6 0 -0.690197 -1.650848 0.356811 3 6 0 0.270983 -2.461145 0.974683 4 6 0 -0.067127 -3.743752 1.388491 5 6 0 -1.356954 -4.231452 1.196311 6 6 0 -2.314284 -3.430105 0.585753 7 6 0 -1.983853 -2.144185 0.167386 8 1 0 -2.738654 -1.533305 -0.311106 9 1 0 -3.319890 -3.802870 0.430551 10 1 0 -1.613726 -5.233218 1.520406 11 1 0 0.682876 -4.365028 1.863598 12 1 0 1.273640 -2.078965 1.123911 13 6 0 -1.552110 0.601749 -1.303128 14 6 0 -1.654661 0.046206 -2.583814 15 6 0 -2.650370 0.471169 -3.453838 16 6 0 -3.556291 1.450543 -3.055480 17 6 0 -3.462060 2.002950 -1.783936 18 6 0 -2.464697 1.580715 -0.909369 19 1 0 -2.396319 2.021949 0.076354 20 1 0 -4.162552 2.766899 -1.468657 21 1 0 -4.332259 1.780940 -3.735752 22 1 0 -2.718896 0.036618 -4.443899 23 1 0 -0.955058 -0.717523 -2.900357 24 6 0 -0.282003 1.060557 1.317333 25 6 0 0.481994 2.227401 1.362016 26 6 0 0.429980 3.054608 2.477406 27 6 0 -0.383205 2.721227 3.556266 28 6 0 -1.141319 1.555284 3.520157 29 6 0 -1.089328 0.724570 2.406034 30 1 0 -1.669958 -0.189260 2.392872 31 1 0 -1.767765 1.286753 4.362449 32 1 0 -0.419007 3.364103 4.427940 33 1 0 1.032244 3.954716 2.508051 34 1 0 1.126099 2.470508 0.525770 35 6 0 1.235229 0.190517 -1.092483 36 6 0 2.495881 -0.069401 -0.498780 37 8 0 3.541151 0.181524 -1.352403 38 6 0 4.854546 -0.063166 -0.824272 39 6 0 5.854687 0.266426 -1.913829 40 1 0 6.870842 0.092657 -1.551013 41 1 0 5.693193 -0.358260 -2.794677 42 1 0 5.772705 1.312354 -2.216613 43 1 0 5.007865 0.554378 0.063622 44 1 0 4.929160 -1.107320 -0.511899 45 8 0 2.696522 -0.464958 0.651363 46 1 0 1.161282 0.540598 -2.109857 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2097038 0.1567927 0.1541899 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 859 symmetry adapted cartesian basis functions of A symmetry. There are 809 symmetry adapted basis functions of A symmetry. 809 basis functions, 1232 primitive gaussians, 859 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2270.3026422581 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.26D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 9.89D-07 NBFU= 803 Initial guess from the checkpoint file: "/scratch/webmo-13362/124567/Gau-8359.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000479 -0.000071 0.000049 Ang= -0.06 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1343.09697766 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000004265 0.000001559 -0.000008815 2 6 -0.000021226 0.000019684 -0.000008725 3 6 0.000001728 -0.000005415 0.000000233 4 6 -0.000000798 0.000005134 0.000005519 5 6 0.000000356 0.000001594 -0.000001616 6 6 -0.000003466 0.000001646 0.000001011 7 6 0.000012336 -0.000010354 -0.000007096 8 1 -0.000000104 0.000004817 -0.000004175 9 1 0.000001152 0.000005083 -0.000003699 10 1 -0.000000336 0.000002337 -0.000001568 11 1 -0.000001968 0.000000306 -0.000000850 12 1 -0.000001369 0.000000921 0.000003647 13 6 0.000003227 -0.000005675 -0.000002874 14 6 0.000000190 0.000009831 -0.000000700 15 6 -0.000001753 0.000002635 0.000002620 16 6 0.000006172 0.000001660 -0.000002106 17 6 0.000001832 0.000000148 -0.000001624 18 6 0.000002669 0.000006503 0.000000165 19 1 0.000001692 -0.000004794 -0.000000732 20 1 0.000004160 0.000001305 -0.000002520 21 1 0.000003227 0.000004647 -0.000001906 22 1 0.000002342 0.000003764 -0.000002505 23 1 -0.000001466 0.000001941 -0.000003495 24 6 -0.000001243 0.000006129 0.000009991 25 6 0.000000972 -0.000002728 0.000000450 26 6 0.000001638 -0.000005278 -0.000000702 27 6 0.000003028 -0.000002300 -0.000000253 28 6 0.000009741 -0.000000291 -0.000004626 29 6 -0.000003544 -0.000010949 -0.000001206 30 1 0.000004526 0.000000849 -0.000001123 31 1 0.000003422 -0.000003891 -0.000001178 32 1 0.000003137 -0.000004622 0.000000273 33 1 0.000001912 -0.000004718 0.000001229 34 1 0.000004741 -0.000000043 -0.000004762 35 6 -0.000000374 0.000005319 0.000017592 36 6 0.000023685 0.000024078 0.000014202 37 8 -0.000019164 -0.000021720 -0.000001882 38 6 0.000004565 -0.000001955 0.000001607 39 6 -0.000004048 -0.000001900 -0.000001126 40 1 -0.000006563 -0.000002409 0.000004032 41 1 -0.000005477 -0.000000765 0.000003252 42 1 -0.000004281 -0.000003668 0.000003244 43 1 -0.000005477 -0.000002972 0.000005893 44 1 -0.000005660 -0.000006682 0.000000054 45 8 -0.000018836 -0.000003296 -0.000004085 46 1 0.000000438 -0.000005463 0.000000934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024078 RMS 0.000006495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027728 RMS 0.000004308 Search for a local minimum. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 DE= -2.98D-07 DEPred=-2.40D-08 R= 1.25D+01 Trust test= 1.25D+01 RLast= 2.66D-03 DXMaxT set to 1.28D+00 ITU= 0 0 0 1 1 1 1 0 1 0 1 1 1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00117 0.00316 0.00460 0.00547 0.01260 Eigenvalues --- 0.01370 0.01601 0.01889 0.02123 0.02188 Eigenvalues --- 0.02206 0.02667 0.02781 0.02813 0.02825 Eigenvalues --- 0.02829 0.02833 0.02837 0.02839 0.02844 Eigenvalues --- 0.02852 0.02856 0.02857 0.02859 0.02859 Eigenvalues --- 0.02860 0.02862 0.02864 0.02865 0.02866 Eigenvalues --- 0.02868 0.02871 0.02906 0.02936 0.02953 Eigenvalues --- 0.03015 0.05323 0.05504 0.05602 0.05624 Eigenvalues --- 0.06565 0.07474 0.08621 0.09279 0.11375 Eigenvalues --- 0.13476 0.13664 0.15763 0.15954 0.15983 Eigenvalues --- 0.15996 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16021 Eigenvalues --- 0.16024 0.16039 0.16065 0.16167 0.16282 Eigenvalues --- 0.16703 0.18100 0.19198 0.21967 0.21986 Eigenvalues --- 0.22008 0.22023 0.22088 0.22123 0.22304 Eigenvalues --- 0.23345 0.23587 0.23797 0.24227 0.25277 Eigenvalues --- 0.25762 0.25950 0.26088 0.26634 0.27387 Eigenvalues --- 0.27842 0.29159 0.31568 0.31775 0.32118 Eigenvalues --- 0.32122 0.32216 0.32764 0.33210 0.33216 Eigenvalues --- 0.33230 0.33249 0.33251 0.33261 0.33269 Eigenvalues --- 0.33273 0.33284 0.33325 0.33328 0.33455 Eigenvalues --- 0.33528 0.33737 0.34015 0.37237 0.40937 Eigenvalues --- 0.44020 0.48605 0.50404 0.50455 0.50790 Eigenvalues --- 0.50909 0.51090 0.51733 0.55199 0.55920 Eigenvalues --- 0.56144 0.56338 0.56528 0.56623 0.56701 Eigenvalues --- 0.56737 0.56812 0.56947 0.57239 0.58208 Eigenvalues --- 0.64032 0.90837 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-8.15305643D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.71902 -0.81666 -0.04830 0.15090 -0.00496 Iteration 1 RMS(Cart)= 0.00066695 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.47152 -0.00001 -0.00003 0.00000 -0.00003 3.47149 R2 3.44999 0.00000 0.00000 0.00001 0.00001 3.45000 R3 3.46231 0.00000 0.00005 0.00000 0.00005 3.46236 R4 3.23066 0.00000 -0.00005 0.00003 -0.00002 3.23064 R5 2.64711 0.00001 -0.00001 0.00000 -0.00001 2.64710 R6 2.64076 -0.00002 0.00000 0.00001 0.00001 2.64077 R7 2.62572 0.00000 0.00001 0.00000 0.00001 2.62574 R8 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 R9 2.63102 0.00000 -0.00001 -0.00001 -0.00001 2.63101 R10 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 R11 2.62626 0.00000 0.00000 0.00000 0.00001 2.62626 R12 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R13 2.63060 0.00000 0.00000 0.00000 -0.00001 2.63059 R14 2.04779 0.00000 0.00001 0.00000 0.00000 2.04780 R15 2.04567 0.00000 0.00000 0.00000 0.00000 2.04567 R16 2.64515 0.00000 0.00001 0.00000 0.00001 2.64515 R17 2.63631 0.00000 -0.00002 0.00000 -0.00002 2.63629 R18 2.62459 0.00000 0.00000 0.00000 0.00000 2.62459 R19 2.04661 0.00000 0.00001 0.00000 0.00000 2.04661 R20 2.63110 0.00000 -0.00001 0.00000 -0.00001 2.63110 R21 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 R22 2.62587 0.00000 0.00001 -0.00001 0.00000 2.62587 R23 2.04759 0.00000 0.00000 0.00000 0.00000 2.04760 R24 2.63065 0.00000 0.00000 0.00000 0.00000 2.63065 R25 2.04729 0.00000 0.00000 0.00000 0.00000 2.04729 R26 2.04494 0.00000 -0.00001 0.00000 -0.00001 2.04493 R27 2.63697 0.00001 0.00001 0.00000 0.00001 2.63698 R28 2.63881 0.00000 0.00000 -0.00001 -0.00002 2.63879 R29 2.62602 0.00000 0.00000 0.00000 0.00000 2.62602 R30 2.04691 0.00000 0.00001 0.00000 0.00000 2.04692 R31 2.62961 0.00000 -0.00001 0.00000 -0.00001 2.62960 R32 2.04742 0.00000 0.00000 0.00000 0.00000 2.04742 R33 2.62901 0.00000 0.00000 0.00000 0.00000 2.62900 R34 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R35 2.62805 0.00001 0.00001 0.00000 0.00001 2.62806 R36 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 R37 2.04614 0.00000 0.00001 0.00000 0.00000 2.04614 R38 2.67867 0.00000 0.00004 0.00001 0.00005 2.67873 R39 2.03799 0.00000 0.00000 0.00000 0.00000 2.03799 R40 2.59397 0.00003 0.00000 0.00001 0.00001 2.59398 R41 2.32947 -0.00002 -0.00003 0.00000 -0.00003 2.32943 R42 2.71477 0.00001 0.00002 0.00002 0.00004 2.71481 R43 2.86345 0.00000 -0.00001 0.00000 0.00000 2.86344 R44 2.06424 0.00000 0.00000 -0.00002 -0.00002 2.06422 R45 2.06439 0.00000 0.00001 0.00001 0.00001 2.06441 R46 2.06526 0.00000 0.00001 0.00000 0.00000 2.06526 R47 2.06336 0.00000 0.00000 0.00000 0.00000 2.06336 R48 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 A1 1.85251 -0.00001 -0.00004 -0.00001 -0.00005 1.85246 A2 1.82753 0.00000 -0.00001 -0.00001 -0.00002 1.82751 A3 2.05086 0.00000 0.00001 0.00001 0.00003 2.05089 A4 1.87450 0.00000 -0.00001 -0.00002 -0.00002 1.87448 A5 1.85112 0.00000 0.00001 0.00002 0.00003 1.85115 A6 1.99643 0.00000 0.00002 0.00000 0.00002 1.99645 A7 2.07831 0.00000 0.00002 0.00000 0.00001 2.07832 A8 2.12105 0.00000 -0.00001 0.00001 0.00000 2.12104 A9 2.08379 0.00000 0.00000 -0.00001 -0.00001 2.08378 A10 2.09250 0.00000 0.00000 0.00001 0.00001 2.09251 A11 2.08490 0.00000 -0.00001 0.00000 -0.00001 2.08489 A12 2.10579 0.00000 0.00000 -0.00001 0.00000 2.10578 A13 2.10328 0.00000 0.00000 0.00000 0.00000 2.10328 A14 2.08449 0.00000 -0.00001 0.00000 -0.00001 2.08448 A15 2.09542 0.00000 0.00000 0.00000 0.00001 2.09543 A16 2.09073 0.00000 -0.00001 0.00000 -0.00001 2.09072 A17 2.09672 0.00000 0.00000 0.00000 0.00000 2.09672 A18 2.09574 0.00000 0.00001 0.00000 0.00001 2.09575 A19 2.09575 0.00000 0.00001 0.00000 0.00001 2.09576 A20 2.09880 0.00000 0.00000 0.00000 0.00000 2.09881 A21 2.08863 0.00000 -0.00001 0.00000 -0.00001 2.08862 A22 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A23 2.10155 0.00000 0.00002 0.00001 0.00003 2.10157 A24 2.08131 0.00000 -0.00002 -0.00001 -0.00003 2.08128 A25 2.07574 0.00000 0.00002 0.00000 0.00002 2.07576 A26 2.12586 0.00000 -0.00002 0.00000 -0.00002 2.12585 A27 2.08154 0.00000 0.00000 0.00000 0.00000 2.08153 A28 2.09928 0.00000 0.00001 -0.00001 0.00001 2.09929 A29 2.09436 0.00000 0.00001 0.00000 0.00001 2.09437 A30 2.08954 0.00000 -0.00002 0.00001 -0.00001 2.08953 A31 2.09725 0.00000 -0.00001 0.00000 -0.00001 2.09724 A32 2.08872 0.00000 0.00001 0.00000 0.00000 2.08872 A33 2.09722 0.00000 0.00001 0.00000 0.00001 2.09723 A34 2.09131 0.00000 0.00000 0.00000 0.00000 2.09131 A35 2.09534 0.00000 -0.00001 0.00001 0.00000 2.09534 A36 2.09653 0.00000 0.00000 -0.00001 0.00000 2.09653 A37 2.09774 0.00000 0.00001 -0.00001 0.00000 2.09774 A38 2.09761 0.00000 0.00000 0.00000 -0.00001 2.09761 A39 2.08783 0.00000 0.00000 0.00001 0.00001 2.08783 A40 2.09924 0.00000 0.00000 0.00001 0.00000 2.09924 A41 2.09659 0.00000 -0.00002 0.00000 -0.00002 2.09657 A42 2.08733 0.00000 0.00002 0.00000 0.00002 2.08735 A43 2.06527 0.00000 -0.00004 0.00000 -0.00005 2.06522 A44 2.13163 0.00000 0.00005 0.00000 0.00006 2.13169 A45 2.08606 0.00000 -0.00001 0.00000 -0.00001 2.08605 A46 2.09783 0.00000 0.00001 0.00000 0.00001 2.09784 A47 2.08119 0.00001 0.00002 0.00001 0.00003 2.08122 A48 2.10404 -0.00001 -0.00003 -0.00001 -0.00004 2.10400 A49 2.09620 0.00000 -0.00001 0.00000 -0.00001 2.09619 A50 2.09029 0.00000 0.00001 0.00000 0.00000 2.09029 A51 2.09665 0.00000 0.00000 0.00001 0.00000 2.09666 A52 2.09337 0.00000 0.00000 0.00000 -0.00001 2.09336 A53 2.09532 0.00000 0.00001 0.00000 0.00001 2.09534 A54 2.09445 0.00000 0.00000 0.00000 -0.00001 2.09444 A55 2.09559 0.00000 0.00001 0.00000 0.00001 2.09560 A56 2.09738 0.00000 -0.00001 0.00000 -0.00001 2.09738 A57 2.09018 0.00000 0.00000 0.00000 0.00000 2.09018 A58 2.09727 0.00000 0.00000 0.00000 0.00000 2.09726 A59 2.09858 0.00000 0.00001 0.00000 0.00001 2.09859 A60 2.08728 0.00000 -0.00001 0.00000 -0.00001 2.08727 A61 2.11537 0.00002 -0.00002 0.00001 -0.00001 2.11536 A62 2.05413 0.00000 0.00006 0.00001 0.00007 2.05419 A63 2.11253 -0.00002 -0.00004 -0.00003 -0.00006 2.11246 A64 1.96411 -0.00002 -0.00002 -0.00001 -0.00003 1.96408 A65 2.20730 0.00001 0.00002 -0.00003 0.00000 2.20729 A66 2.11173 0.00001 0.00000 0.00003 0.00003 2.11176 A67 2.02242 0.00002 -0.00003 0.00005 0.00002 2.02244 A68 1.87763 0.00000 -0.00001 0.00000 -0.00001 1.87762 A69 1.90800 0.00000 0.00000 0.00001 0.00000 1.90800 A70 1.90749 0.00000 -0.00001 -0.00001 -0.00002 1.90746 A71 1.94858 0.00000 0.00002 0.00002 0.00004 1.94862 A72 1.94811 0.00000 -0.00001 -0.00002 -0.00003 1.94808 A73 1.87375 0.00000 0.00001 0.00000 0.00002 1.87377 A74 1.91814 0.00000 0.00000 0.00000 0.00000 1.91814 A75 1.93693 0.00000 0.00000 0.00000 0.00001 1.93694 A76 1.93711 0.00000 -0.00001 0.00000 0.00000 1.93710 A77 1.89059 0.00000 0.00000 -0.00001 0.00000 1.89059 A78 1.89037 0.00000 0.00000 0.00000 0.00000 1.89036 A79 1.88936 0.00000 0.00000 0.00000 0.00000 1.88937 D1 2.89733 0.00000 0.00054 -0.00031 0.00023 2.89756 D2 -0.23523 0.00000 0.00051 -0.00034 0.00017 -0.23507 D3 -1.40588 0.00000 0.00051 -0.00034 0.00018 -1.40571 D4 1.74474 0.00000 0.00049 -0.00037 0.00012 1.74486 D5 0.83109 0.00000 0.00054 -0.00033 0.00021 0.83130 D6 -2.30147 0.00000 0.00051 -0.00037 0.00015 -2.30132 D7 -1.28030 0.00000 -0.00026 0.00008 -0.00018 -1.28048 D8 1.87189 0.00000 -0.00036 0.00003 -0.00033 1.87156 D9 3.05553 0.00000 -0.00023 0.00010 -0.00013 3.05540 D10 -0.07547 0.00000 -0.00033 0.00006 -0.00027 -0.07574 D11 0.91370 0.00000 -0.00026 0.00010 -0.00016 0.91355 D12 -2.21730 -0.00001 -0.00035 0.00005 -0.00030 -2.21760 D13 2.72562 0.00001 0.00010 0.00022 0.00032 2.72594 D14 -0.43871 0.00001 0.00008 0.00021 0.00029 -0.43842 D15 -1.59320 0.00000 0.00005 0.00019 0.00025 -1.59295 D16 1.52565 0.00000 0.00003 0.00019 0.00022 1.52587 D17 0.45605 0.00000 0.00008 0.00021 0.00029 0.45634 D18 -2.70828 0.00001 0.00006 0.00020 0.00026 -2.70802 D19 -1.15930 -0.00001 -0.00005 -0.00007 -0.00012 -1.15942 D20 2.03360 0.00000 -0.00005 0.00001 -0.00004 2.03356 D21 3.05691 0.00000 -0.00003 -0.00008 -0.00010 3.05680 D22 -0.03338 0.00001 -0.00003 0.00001 -0.00002 -0.03340 D23 0.99432 0.00000 -0.00004 -0.00007 -0.00011 0.99421 D24 -2.09597 0.00000 -0.00004 0.00001 -0.00003 -2.09600 D25 -3.12949 0.00000 0.00002 -0.00004 -0.00002 -3.12951 D26 0.01104 0.00000 -0.00001 -0.00001 -0.00002 0.01103 D27 0.00327 0.00000 0.00005 -0.00001 0.00004 0.00331 D28 -3.13938 0.00000 0.00002 0.00002 0.00004 -3.13934 D29 3.12993 0.00000 -0.00002 0.00004 0.00002 3.12994 D30 -0.00562 0.00000 -0.00003 0.00005 0.00002 -0.00560 D31 -0.00261 0.00000 -0.00005 0.00000 -0.00004 -0.00265 D32 -3.13815 0.00000 -0.00006 0.00002 -0.00004 -3.13819 D33 -0.00210 0.00000 -0.00001 0.00001 0.00000 -0.00210 D34 3.13914 0.00000 -0.00003 0.00001 -0.00002 3.13912 D35 3.14057 0.00000 0.00002 -0.00002 -0.00001 3.14057 D36 -0.00137 0.00000 0.00000 -0.00003 -0.00002 -0.00140 D37 0.00022 0.00000 -0.00003 0.00000 -0.00003 0.00019 D38 3.14035 0.00000 0.00002 -0.00001 0.00001 3.14036 D39 -3.14102 0.00000 -0.00001 0.00000 -0.00001 -3.14103 D40 -0.00089 0.00000 0.00004 -0.00001 0.00003 -0.00086 D41 0.00046 0.00000 0.00003 -0.00001 0.00002 0.00048 D42 3.13933 0.00000 0.00005 -0.00001 0.00004 3.13937 D43 -3.13967 0.00000 -0.00002 0.00001 -0.00002 -3.13969 D44 -0.00080 0.00000 0.00000 0.00001 0.00000 -0.00080 D45 0.00075 0.00000 0.00001 0.00001 0.00002 0.00076 D46 3.13636 0.00000 0.00002 -0.00001 0.00001 3.13637 D47 -3.13814 0.00000 -0.00001 0.00001 0.00000 -3.13814 D48 -0.00253 0.00000 0.00000 -0.00001 0.00000 -0.00253 D49 -3.12554 0.00000 -0.00013 -0.00004 -0.00016 -3.12571 D50 0.01476 0.00000 -0.00009 -0.00004 -0.00013 0.01463 D51 0.00573 0.00000 -0.00003 0.00001 -0.00002 0.00571 D52 -3.13716 0.00000 0.00001 0.00000 0.00001 -3.13715 D53 3.12635 0.00000 0.00013 0.00003 0.00016 3.12651 D54 -0.00713 0.00000 0.00008 0.00005 0.00013 -0.00700 D55 -0.00462 0.00000 0.00003 -0.00001 0.00002 -0.00460 D56 -3.13810 0.00000 -0.00002 0.00001 -0.00001 -3.13811 D57 -0.00352 0.00000 0.00001 0.00000 0.00000 -0.00352 D58 3.13841 0.00000 -0.00001 -0.00001 -0.00002 3.13839 D59 3.13936 0.00000 -0.00003 0.00000 -0.00003 3.13933 D60 -0.00189 0.00000 -0.00005 0.00000 -0.00005 -0.00195 D61 0.00015 0.00000 0.00002 0.00000 0.00003 0.00017 D62 3.14134 0.00000 0.00001 0.00001 0.00001 3.14135 D63 3.14140 0.00000 0.00004 0.00001 0.00005 3.14145 D64 -0.00060 0.00000 0.00002 0.00001 0.00004 -0.00056 D65 0.00097 0.00000 -0.00002 -0.00001 -0.00003 0.00093 D66 3.13929 0.00000 0.00002 -0.00001 0.00001 3.13930 D67 -3.14022 0.00000 -0.00001 -0.00001 -0.00002 -3.14024 D68 -0.00190 0.00000 0.00003 -0.00001 0.00002 -0.00188 D69 0.00130 0.00000 0.00000 0.00001 0.00001 0.00131 D70 3.13482 0.00000 0.00004 -0.00001 0.00004 3.13486 D71 -3.13704 0.00000 -0.00004 0.00001 -0.00003 -3.13707 D72 -0.00352 0.00000 0.00000 -0.00001 0.00000 -0.00352 D73 3.10948 0.00000 -0.00003 -0.00001 -0.00003 3.10945 D74 -0.04948 0.00000 0.00000 -0.00001 0.00000 -0.04949 D75 -0.00998 0.00000 -0.00001 0.00000 -0.00001 -0.00999 D76 3.11424 0.00000 0.00002 0.00000 0.00002 3.11426 D77 -3.10671 0.00000 0.00001 0.00001 0.00002 -3.10669 D78 0.04679 0.00000 0.00003 -0.00001 0.00003 0.04681 D79 0.01188 0.00000 -0.00001 0.00000 -0.00001 0.01187 D80 -3.11781 0.00000 0.00001 -0.00002 0.00000 -3.11781 D81 0.00192 0.00000 0.00001 0.00000 0.00001 0.00193 D82 3.13291 0.00000 0.00001 0.00000 0.00002 3.13293 D83 -3.12207 0.00000 -0.00002 0.00000 -0.00002 -3.12210 D84 0.00892 0.00000 -0.00002 0.00000 -0.00001 0.00891 D85 0.00432 0.00000 0.00001 0.00000 0.00001 0.00433 D86 3.13574 0.00000 0.00000 0.00001 0.00000 3.13575 D87 -3.12663 0.00000 0.00000 -0.00001 0.00000 -3.12664 D88 0.00479 0.00000 -0.00001 0.00000 0.00000 0.00479 D89 -0.00242 0.00000 -0.00002 0.00000 -0.00002 -0.00244 D90 3.13033 0.00000 -0.00002 0.00000 -0.00001 3.13032 D91 -3.13385 0.00000 -0.00001 -0.00001 -0.00002 -3.13387 D92 -0.00110 0.00000 -0.00001 -0.00001 -0.00001 -0.00111 D93 -0.00571 0.00000 0.00002 0.00000 0.00002 -0.00569 D94 3.12405 0.00000 0.00000 0.00001 0.00002 3.12407 D95 -3.13850 0.00000 0.00002 0.00000 0.00001 -3.13849 D96 -0.00874 0.00000 -0.00001 0.00001 0.00001 -0.00873 D97 -3.08277 0.00001 0.00009 0.00016 0.00025 -3.08252 D98 0.04772 0.00000 0.00005 0.00015 0.00020 0.04792 D99 0.00580 0.00000 0.00009 0.00007 0.00016 0.00597 D100 3.13629 0.00000 0.00005 0.00007 0.00012 3.13641 D101 -3.13777 0.00000 -0.00004 0.00002 -0.00001 -3.13779 D102 0.01424 0.00000 0.00000 0.00003 0.00003 0.01427 D103 3.13772 0.00001 0.00048 0.00067 0.00115 3.13887 D104 -1.02652 0.00001 0.00050 0.00070 0.00120 -1.02533 D105 1.01964 0.00001 0.00050 0.00070 0.00121 1.02085 D106 -3.14132 0.00000 0.00006 0.00007 0.00013 -3.14119 D107 -1.05053 0.00000 0.00007 0.00006 0.00013 -1.05040 D108 1.05123 0.00000 0.00007 0.00007 0.00014 1.05137 D109 1.04848 0.00000 0.00006 0.00005 0.00011 1.04859 D110 3.13927 0.00000 0.00006 0.00005 0.00011 3.13938 D111 -1.04215 0.00000 0.00006 0.00005 0.00011 -1.04204 D112 -1.04885 0.00000 0.00003 0.00005 0.00008 -1.04876 D113 1.04195 0.00000 0.00004 0.00004 0.00008 1.04203 D114 -3.13947 0.00000 0.00004 0.00005 0.00009 -3.13939 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.004431 0.001800 NO RMS Displacement 0.000667 0.001200 YES Predicted change in Energy=-1.528215D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.040026 -0.168521 0.057790 2 6 0 -0.017094 0.028934 1.883287 3 6 0 0.855616 -0.726058 2.677366 4 6 0 0.816904 -0.600703 4.060639 5 6 0 -0.082276 0.272832 4.666303 6 6 0 -0.948349 1.025475 3.882164 7 6 0 -0.916822 0.905471 2.495657 8 1 0 -1.600768 1.494527 1.898087 9 1 0 -1.652651 1.706150 4.345770 10 1 0 -0.108042 0.364956 5.745818 11 1 0 1.493804 -1.190037 4.667854 12 1 0 1.554989 -1.404351 2.203602 13 6 0 -1.475983 0.619439 -0.585536 14 6 0 -2.704271 -0.026965 -0.404473 15 6 0 -3.872624 0.538090 -0.899077 16 6 0 -3.829747 1.754477 -1.575177 17 6 0 -2.613935 2.402912 -1.754594 18 6 0 -1.440447 1.839260 -1.261539 19 1 0 -0.498098 2.349447 -1.412179 20 1 0 -2.573536 3.348588 -2.281639 21 1 0 -4.742294 2.193608 -1.960514 22 1 0 -4.817575 0.027857 -0.755962 23 1 0 -2.746172 -0.972383 0.122174 24 6 0 1.460307 0.858036 -0.476954 25 6 0 2.082646 0.548539 -1.686968 26 6 0 3.138763 1.324910 -2.148424 27 6 0 3.581932 2.413791 -1.403923 28 6 0 2.969988 2.722428 -0.193250 29 6 0 1.914326 1.945703 0.271878 30 1 0 1.454374 2.183008 1.222943 31 1 0 3.318870 3.563144 0.394525 32 1 0 4.409131 3.015450 -1.761885 33 1 0 3.622137 1.073477 -3.084901 34 1 0 1.743553 -0.311328 -2.251706 35 6 0 0.046060 -1.760866 -0.564364 36 6 0 1.143252 -2.631029 -0.344476 37 8 0 0.994499 -3.836918 -0.983178 38 6 0 2.065578 -4.777488 -0.804344 39 6 0 1.708590 -6.030227 -1.578452 40 1 0 2.501145 -6.774531 -1.467659 41 1 0 0.776352 -6.464248 -1.211349 42 1 0 1.588958 -5.812186 -2.641709 43 1 0 2.998338 -4.335206 -1.161479 44 1 0 2.189955 -4.984488 0.261066 45 8 0 2.150034 -2.386370 0.323383 46 1 0 -0.791993 -2.065131 -1.171131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.837033 0.000000 3 C 2.799681 1.400785 0.000000 4 C 4.100380 2.415131 1.389480 0.000000 5 C 4.631214 2.794443 2.415220 1.392270 0.000000 6 C 4.126542 2.419884 2.788135 2.406746 1.389758 7 C 2.830585 1.397434 2.415873 2.779124 2.410063 8 H 2.973992 2.157824 3.401778 3.861574 3.385465 9 H 4.976577 3.398811 3.871771 3.391397 2.150168 10 H 5.714909 3.878186 3.396225 2.151244 1.083745 11 H 4.940613 3.394484 2.141168 1.083614 2.150352 12 H 2.902911 2.151361 1.083354 2.153881 3.399775 13 C 1.825659 2.927821 4.230041 5.322876 5.444664 14 C 2.786556 3.529574 4.760174 5.715337 5.716424 15 C 4.089465 4.781830 6.061787 6.920065 6.738735 16 C 4.619486 5.429069 6.796308 7.674676 7.429326 17 C 4.115886 5.060981 6.439760 7.389810 7.223189 18 C 2.821988 3.897838 5.231418 6.274920 6.279939 19 H 2.964886 4.059093 5.292981 6.354867 6.436861 20 H 4.967262 5.907800 7.276919 8.204661 7.996283 21 H 5.702963 6.464374 7.833963 8.658356 8.325854 22 H 4.929203 5.478161 6.673921 7.439226 7.203057 23 H 2.900559 3.398827 4.422958 5.324017 5.412579 24 C 1.832202 2.905316 3.581165 4.809535 5.401399 25 C 2.780405 4.174401 4.709312 5.996486 6.717660 26 C 4.086550 5.281447 5.719046 6.903005 7.610681 27 C 4.620610 5.426443 5.826523 6.825979 7.406603 28 C 4.123746 4.526542 4.960148 5.811587 6.239559 29 C 2.833509 3.162440 3.747740 4.695021 5.108413 30 H 2.981216 2.690968 3.307042 4.025908 4.226913 31 H 4.978908 5.082884 5.447590 6.085872 6.375110 32 H 5.704206 6.465140 6.806858 7.738375 8.307605 33 H 4.924488 6.246437 6.640459 7.856905 8.628144 34 H 2.873355 4.507086 5.025553 6.386557 7.178700 35 C 1.709583 3.032881 3.497860 4.830199 5.613579 36 C 2.728162 3.658516 3.583738 4.861457 5.919648 37 O 3.930874 4.917800 4.805863 5.995391 7.068671 38 C 5.107711 5.887494 5.477262 6.532441 7.748999 39 C 6.310388 7.188537 6.853741 7.878717 9.051669 40 H 7.212729 7.991089 7.514853 8.456648 9.693548 41 H 6.464446 7.236556 6.932186 7.885217 8.981774 42 H 6.444954 7.561328 7.395880 8.525085 9.655438 43 H 5.253521 6.116302 5.688052 6.780537 8.042837 44 H 5.277978 5.712887 5.074760 5.961509 7.225549 45 O 3.072707 3.600478 3.158067 4.351197 5.560172 46 H 2.408243 3.783523 4.395300 5.666084 6.328143 6 7 8 9 10 6 C 0.000000 7 C 1.392048 0.000000 8 H 2.140612 1.082524 0.000000 9 H 1.083647 2.146031 2.457362 0.000000 10 H 2.148396 3.392614 4.278924 2.478861 0.000000 11 H 3.389678 3.862734 4.945186 4.288568 2.479097 12 H 3.871476 3.395647 4.296002 4.955104 4.294580 13 C 4.517035 3.144554 2.636235 5.052715 6.482443 14 C 4.750385 3.532020 2.972278 5.164727 6.687308 15 C 5.625762 4.516188 3.728300 5.813868 7.639154 16 C 6.214216 5.077168 4.135153 6.308700 8.329396 17 C 6.036933 4.815305 3.897917 6.214820 8.166330 18 C 5.230878 3.906746 3.182418 5.612901 7.283675 19 H 5.475919 4.187072 3.592302 5.907689 7.438230 20 H 6.784582 5.615699 4.674819 6.889715 8.911834 21 H 7.063670 6.012569 5.024610 7.039370 9.176482 22 H 6.121958 5.153553 4.420740 6.233866 8.035327 23 H 4.621811 3.536422 3.248301 5.119482 6.354021 24 C 4.983128 3.806495 3.926337 5.802453 6.436283 25 C 6.358430 5.159318 5.226381 7.189328 7.751073 26 C 7.291237 6.179902 6.234275 8.079452 8.589663 27 C 7.098844 6.141705 6.213590 7.807726 8.302556 28 C 5.902713 5.063482 5.174288 6.557768 7.092565 29 C 4.698499 3.747355 3.899231 5.420083 6.045888 30 H 3.766220 2.979005 3.203704 4.430919 5.118873 31 H 6.067334 5.423934 5.544612 6.616402 7.113963 32 H 8.032302 7.137538 7.199132 8.704190 9.153993 33 H 8.332565 7.195346 7.230920 9.134470 9.612380 34 H 6.830647 5.576347 5.627289 7.689675 8.236878 35 C 5.340801 4.171357 4.401510 6.246217 6.660425 36 C 5.967353 4.981676 5.438653 6.973278 6.901692 37 O 7.147662 6.184310 6.592526 8.132078 8.009415 38 C 8.044967 7.216699 7.751348 9.076699 8.606624 39 C 9.309167 8.461387 8.925251 10.307565 9.891585 40 H 10.067756 9.293697 9.825032 11.089271 10.479236 41 H 9.220326 8.421489 8.869125 10.175314 9.788889 42 H 9.785318 8.820339 9.174538 10.763747 10.554027 43 H 8.351741 7.494519 8.031096 9.405289 8.913578 44 H 7.686414 7.024036 7.682907 8.730124 7.998740 45 O 5.822850 4.996058 5.622239 6.883947 6.486255 46 H 5.925545 4.720741 4.769211 6.737914 7.363239 11 12 13 14 15 11 H 0.000000 12 H 2.474311 0.000000 13 C 6.300154 4.589314 0.000000 14 C 6.686185 5.180786 1.399754 0.000000 15 C 7.923111 6.546653 2.418432 1.388873 0.000000 16 C 8.716983 7.297448 2.794263 2.410556 1.392317 17 C 8.427968 6.895106 2.417108 2.781239 2.407025 18 C 7.276275 5.612561 1.395065 2.411349 2.782069 19 H 7.311800 5.601788 2.152330 3.395585 3.864157 20 H 9.243258 7.729976 3.395533 3.864608 3.390871 21 H 9.709440 8.363070 3.877804 3.392012 2.150282 22 H 8.410384 7.170760 3.397830 2.143036 1.083398 23 H 6.219966 4.797804 2.155952 1.083018 2.143216 24 C 5.537578 3.508951 2.947968 4.258190 5.359170 25 C 6.614616 4.385058 3.725859 4.989045 6.007173 26 C 7.449329 5.375624 4.923027 6.245797 7.165159 27 C 7.363039 5.630359 5.428808 6.817076 7.703475 28 C 6.412242 4.977693 4.933874 6.308803 7.217400 29 C 5.416116 3.883754 3.740097 5.067574 6.069703 30 H 4.821453 3.720344 3.781843 4.982649 5.965369 31 H 6.647175 5.573153 5.711089 7.057301 7.908346 32 H 8.217470 6.588312 6.462139 7.854893 8.687302 33 H 8.352156 6.195240 5.695947 6.958384 7.825338 34 H 6.979600 4.591298 3.742708 4.824548 5.838884 35 C 5.458746 3.172634 2.825404 3.255195 4.555580 36 C 5.227122 2.857791 4.181392 4.646308 5.959019 37 O 6.260147 4.048098 5.110824 5.341492 6.544972 38 C 6.568233 4.548241 6.458897 6.743799 7.970357 39 C 7.905056 5.977145 7.439452 7.542594 8.646057 40 H 8.357382 6.573599 8.441947 8.588152 9.717131 41 H 7.930767 6.153919 7.459441 7.362363 8.410899 42 H 8.648874 6.550359 7.415356 7.543594 8.555212 43 H 6.792410 4.690089 6.700728 7.187054 8.427810 44 H 5.856813 4.122379 6.749802 6.998102 8.282492 45 O 4.553710 2.203103 4.796772 5.446177 6.805827 46 H 6.331224 4.163385 2.831550 2.898049 4.042408 16 17 18 19 20 16 C 0.000000 17 C 1.389553 0.000000 18 C 2.411288 1.392078 0.000000 19 H 3.388280 2.144032 1.082130 0.000000 20 H 2.149033 1.083379 2.145359 2.462049 0.000000 21 H 1.083542 2.148516 3.393570 4.282307 2.478026 22 H 2.151310 3.390307 3.865460 4.947553 4.288433 23 H 3.389823 3.864242 3.394837 4.294488 4.947617 24 C 5.476711 4.540755 3.161131 2.633306 5.072635 25 C 6.035162 5.049866 3.776127 3.158959 5.465706 26 C 7.005232 5.866066 4.692578 3.849479 6.061632 27 C 7.442916 6.205792 5.057138 4.080545 6.287607 28 C 7.005930 5.806900 4.623112 3.694932 5.956853 29 C 6.036766 4.982045 3.690149 2.969653 5.350648 30 H 5.994585 5.046308 3.830248 3.283856 5.464863 31 H 7.632413 6.415842 5.325920 4.393914 6.475209 32 H 8.336907 7.049731 5.987599 4.964550 7.009904 33 H 7.633715 6.513502 5.435148 4.626277 6.648889 34 H 5.982216 5.157705 3.967785 3.579040 5.659782 35 C 5.329283 5.082250 3.956850 4.231969 5.993149 36 C 6.743738 6.437814 5.244043 5.351556 7.302255 37 O 7.408611 7.249232 6.182673 6.378322 8.127015 38 C 8.832644 8.623164 7.502172 7.598361 9.472955 39 C 9.553785 9.478032 8.482081 8.666952 10.334082 40 H 10.622416 10.510558 9.475021 9.604452 11.353082 41 H 9.428465 9.508716 8.594472 8.907624 10.423963 42 H 9.367723 9.270335 8.344266 8.513506 10.068554 43 H 9.158500 8.789291 7.605054 7.548013 9.557260 44 H 9.220751 9.039576 7.877924 7.988240 9.929569 45 O 7.517242 7.067575 5.767103 5.696730 7.873245 46 H 4.896999 4.860382 3.958905 4.430911 5.806503 21 22 23 24 25 21 H 0.000000 22 H 2.479333 0.000000 23 H 4.283175 2.462176 0.000000 24 C 6.515900 6.338678 4.626430 0.000000 25 C 7.025730 6.982187 5.376215 1.395432 0.000000 26 C 7.931015 8.180747 6.713095 2.414333 1.389632 27 C 8.345718 8.755812 7.337578 2.789434 2.409800 28 C 7.929828 8.259752 6.813634 2.415696 2.782870 29 C 7.025355 7.074820 5.500716 1.396389 2.411945 30 H 6.966577 6.920844 5.367753 2.155281 3.396145 31 H 8.509066 8.945592 7.578253 3.395783 3.866356 32 H 9.190400 9.750369 8.405407 3.873119 3.391725 33 H 8.513674 8.817370 7.417968 3.394306 2.144717 34 H 6.958858 6.738004 5.121517 2.144151 1.083182 35 C 6.365173 5.185670 2.981543 2.977647 3.277388 36 C 7.779996 6.539912 4.253997 3.505944 3.576925 37 O 8.380526 6.983432 4.839420 4.745085 4.572922 38 C 9.812239 8.394729 6.204047 5.677382 5.398692 39 C 10.459031 8.942466 6.951175 6.980194 6.590285 40 H 11.538536 10.017118 7.982908 7.766654 7.338295 41 H 10.294424 8.581772 6.659357 7.390735 7.149251 42 H 10.229443 8.871629 7.060885 7.013884 6.450897 43 H 10.157817 8.960427 6.779066 5.459292 4.996558 44 H 10.223334 8.675449 6.362518 5.933982 5.866919 45 O 8.584670 7.452587 5.100263 3.412100 3.558053 46 H 5.862154 4.556124 2.585643 3.754949 3.919300 26 27 28 29 30 26 C 0.000000 27 C 1.391524 0.000000 28 C 2.409200 1.391208 0.000000 29 C 2.782534 2.410047 1.390708 0.000000 30 H 3.865180 3.388243 2.143283 1.082771 0.000000 31 H 3.392450 2.150496 1.083514 2.145670 2.463208 32 H 2.149692 1.083693 2.148862 3.391844 4.281676 33 H 1.083447 2.150289 3.392047 3.865923 4.948512 34 H 2.152801 3.394796 3.865884 3.389960 4.287018 35 C 4.647158 5.534890 5.365352 4.234191 4.553236 36 C 4.783905 5.702613 5.658563 4.681979 5.072332 37 O 5.709653 6.778141 6.895764 5.988318 6.427905 38 C 6.340153 7.373826 7.578927 6.810465 7.275436 39 C 7.514540 8.651087 8.950915 8.190331 8.681571 40 H 8.152971 9.251887 9.593548 8.911387 9.411300 41 H 8.193294 9.312783 9.499662 8.615232 9.008913 42 H 7.320066 8.553990 8.985645 8.293352 8.881259 43 H 5.747234 6.778519 7.123796 6.532948 7.110303 44 H 6.820146 7.710014 7.759601 6.935679 7.269064 45 O 4.567386 5.298628 5.199908 4.338786 4.708754 46 H 5.281887 6.264675 6.166804 5.049082 5.368840 31 32 33 34 35 31 H 0.000000 32 H 2.477649 0.000000 33 H 4.289151 2.478102 0.000000 34 H 4.949312 4.291001 2.478100 0.000000 35 C 6.322644 6.579031 5.212959 2.798172 0.000000 36 C 6.606604 6.675159 5.232415 3.062499 1.417521 37 O 7.877924 7.695522 5.952622 3.820999 2.320547 38 C 8.519047 8.193840 6.469746 4.705862 3.638139 39 C 9.925644 9.441973 7.509572 5.758499 4.692529 40 H 10.535840 9.978512 8.090941 6.554515 5.655106 41 H 10.468610 10.166850 8.272000 6.314764 4.803511 42 H 10.005404 9.308847 7.193232 5.516832 4.807192 43 H 8.056539 7.508860 5.774299 4.353697 3.962287 44 H 8.622892 8.544946 7.067219 5.324634 3.958455 45 O 6.063658 6.215426 5.074843 3.331983 2.367712 46 H 7.143385 7.294724 5.744382 3.266874 1.078460 36 37 38 39 40 36 C 0.000000 37 O 1.372675 0.000000 38 C 2.381061 1.436615 0.000000 39 C 3.660171 2.382201 1.515269 0.000000 40 H 4.502668 3.336806 2.148926 1.092889 0.000000 41 H 3.947106 2.646226 2.161692 1.091882 1.771124 42 H 3.949138 2.646845 2.161868 1.091956 1.771041 43 H 2.648218 2.072547 1.092337 2.170349 2.508237 44 H 2.645948 2.072239 1.092437 2.170049 2.507904 45 O 1.232683 2.268580 2.645061 4.133951 4.752586 46 H 2.179167 2.523116 3.956909 4.705403 5.754228 41 42 43 44 45 41 H 0.000000 42 H 1.769588 0.000000 43 H 3.077747 2.521686 0.000000 44 H 2.521104 3.077724 1.760308 0.000000 45 O 4.568533 4.565391 2.592759 2.599173 0.000000 46 H 4.670498 4.676746 4.418138 4.412012 3.315463 46 46 H 0.000000 Stoichiometry C22H21O2P Framework group C1[X(C22H21O2P)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.213678 0.034275 -0.198811 2 6 0 -0.690801 -1.651151 0.354709 3 6 0 0.269996 -2.462549 0.971720 4 6 0 -0.068648 -3.745522 1.383977 5 6 0 -1.358633 -4.232502 1.191092 6 6 0 -2.315599 -3.430048 0.581411 7 6 0 -1.984640 -2.143759 0.164607 8 1 0 -2.739192 -1.532034 -0.313203 9 1 0 -3.321347 -3.802222 0.425692 10 1 0 -1.615822 -5.234550 1.513984 11 1 0 0.681082 -4.367646 1.858409 12 1 0 1.272784 -2.080928 1.121507 13 6 0 -1.551943 0.603813 -1.302308 14 6 0 -1.654751 0.050063 -2.583753 15 6 0 -2.650515 0.476371 -3.453055 16 6 0 -3.556234 1.455322 -3.053210 17 6 0 -3.461731 2.005972 -1.780924 18 6 0 -2.464314 1.582374 -0.907079 19 1 0 -2.395729 2.022209 0.079251 20 1 0 -4.162078 2.769578 -1.464490 21 1 0 -4.332257 1.786767 -3.732911 22 1 0 -2.719223 0.043217 -4.443715 23 1 0 -0.955323 -0.713349 -2.901451 24 6 0 -0.281440 1.058859 1.318622 25 6 0 0.482766 2.225525 1.364531 26 6 0 0.431147 3.051419 2.480915 27 6 0 -0.381846 2.716888 3.559559 28 6 0 -1.140151 1.551109 3.522231 29 6 0 -1.088566 0.721716 2.407100 30 1 0 -1.669362 -0.191997 2.392991 31 1 0 -1.766441 1.281675 4.364351 32 1 0 -0.417358 3.358726 4.432011 33 1 0 1.033561 3.951396 2.512488 34 1 0 1.126718 2.469561 0.528436 35 6 0 1.235284 0.191230 -1.092425 36 6 0 2.495910 -0.069810 -0.499091 37 8 0 3.541202 0.182053 -1.352417 38 6 0 4.854595 -0.063643 -0.824691 39 6 0 5.854803 0.268797 -1.913319 40 1 0 6.870945 0.094242 -1.550839 41 1 0 5.693475 -0.353696 -2.795748 42 1 0 5.772728 1.315474 -2.213483 43 1 0 5.007649 0.551742 0.064733 44 1 0 4.929383 -1.108558 -0.514890 45 8 0 2.696471 -0.466948 0.650502 46 1 0 1.161464 0.542585 -2.109370 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2097122 0.1567912 0.1541852 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 859 symmetry adapted cartesian basis functions of A symmetry. There are 809 symmetry adapted basis functions of A symmetry. 809 basis functions, 1232 primitive gaussians, 859 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2270.3002400565 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.26D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 9.89D-07 NBFU= 803 Initial guess from the checkpoint file: "/scratch/webmo-13362/124567/Gau-8359.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000641 -0.000033 0.000142 Ang= -0.08 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1343.09697813 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000008569 0.000008064 -0.000010492 2 6 -0.000024440 0.000025542 -0.000000444 3 6 0.000004650 -0.000006902 0.000002087 4 6 0.000002740 -0.000001260 0.000002938 5 6 -0.000002258 0.000005228 -0.000002970 6 6 -0.000004406 0.000002975 0.000004709 7 6 0.000010940 -0.000011945 -0.000009732 8 1 0.000003434 0.000002424 -0.000005911 9 1 0.000002016 0.000003713 -0.000003271 10 1 -0.000001034 0.000002256 -0.000001569 11 1 -0.000002346 0.000001760 -0.000001073 12 1 -0.000002745 0.000000687 0.000003649 13 6 -0.000001055 -0.000011209 -0.000000890 14 6 0.000002262 0.000008091 0.000000471 15 6 0.000000197 -0.000000267 0.000001987 16 6 0.000004327 0.000003649 -0.000004997 17 6 0.000000023 0.000001804 -0.000000028 18 6 0.000003164 0.000010960 -0.000002481 19 1 0.000002407 -0.000003828 -0.000001318 20 1 0.000004565 0.000000220 -0.000002975 21 1 0.000004312 0.000004666 -0.000001949 22 1 0.000002163 0.000004812 -0.000001407 23 1 -0.000000191 0.000002545 -0.000004730 24 6 -0.000009796 -0.000005904 0.000000749 25 6 0.000003547 -0.000000726 -0.000002710 26 6 -0.000000875 -0.000008135 -0.000000429 27 6 0.000004988 0.000000723 0.000002481 28 6 0.000009984 0.000000370 -0.000004118 29 6 -0.000002544 -0.000007144 0.000004124 30 1 0.000005066 0.000000519 -0.000001710 31 1 0.000002530 -0.000004484 -0.000000941 32 1 0.000002731 -0.000005651 -0.000000130 33 1 0.000001375 -0.000004835 0.000001864 34 1 0.000004121 -0.000001009 -0.000002791 35 6 0.000012441 -0.000009011 0.000018294 36 6 -0.000000540 0.000032563 0.000003192 37 8 -0.000010588 -0.000026240 -0.000000075 38 6 -0.000005535 0.000006168 0.000004055 39 6 -0.000003385 -0.000003236 -0.000002096 40 1 -0.000006983 -0.000001817 0.000004295 41 1 -0.000005276 -0.000000748 0.000003080 42 1 -0.000004493 -0.000003296 0.000004426 43 1 -0.000004280 -0.000003301 0.000004683 44 1 -0.000004523 -0.000005731 -0.000000022 45 8 -0.000004509 -0.000003561 0.000004592 46 1 -0.000000753 0.000000503 -0.000000414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032563 RMS 0.000006690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022923 RMS 0.000003888 Search for a local minimum. Step number 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 DE= -4.70D-07 DEPred=-1.53D-08 R= 3.08D+01 Trust test= 3.08D+01 RLast= 2.38D-03 DXMaxT set to 1.28D+00 ITU= 0 0 0 0 1 1 1 1 0 1 0 1 1 1 1 -1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00088 0.00221 0.00333 0.00514 0.01283 Eigenvalues --- 0.01374 0.01651 0.01738 0.02124 0.02195 Eigenvalues --- 0.02241 0.02638 0.02749 0.02812 0.02824 Eigenvalues --- 0.02829 0.02833 0.02837 0.02840 0.02844 Eigenvalues --- 0.02845 0.02856 0.02858 0.02859 0.02860 Eigenvalues --- 0.02861 0.02863 0.02865 0.02866 0.02867 Eigenvalues --- 0.02869 0.02872 0.02900 0.02939 0.02955 Eigenvalues --- 0.03041 0.05327 0.05504 0.05609 0.05629 Eigenvalues --- 0.06571 0.07463 0.08000 0.09563 0.11343 Eigenvalues --- 0.13654 0.13711 0.15888 0.15943 0.15974 Eigenvalues --- 0.15994 0.15998 0.15999 0.16000 0.16001 Eigenvalues --- 0.16002 0.16003 0.16005 0.16014 0.16017 Eigenvalues --- 0.16030 0.16057 0.16069 0.16180 0.16254 Eigenvalues --- 0.16657 0.18276 0.19289 0.21975 0.21996 Eigenvalues --- 0.22013 0.22063 0.22113 0.22169 0.22317 Eigenvalues --- 0.23466 0.23648 0.23976 0.24347 0.25253 Eigenvalues --- 0.25849 0.26019 0.26105 0.26723 0.27806 Eigenvalues --- 0.28814 0.29208 0.31170 0.31806 0.32047 Eigenvalues --- 0.32129 0.32169 0.32476 0.33210 0.33218 Eigenvalues --- 0.33229 0.33249 0.33251 0.33262 0.33269 Eigenvalues --- 0.33278 0.33286 0.33328 0.33357 0.33457 Eigenvalues --- 0.33526 0.33611 0.33771 0.36563 0.41462 Eigenvalues --- 0.44125 0.47907 0.50405 0.50456 0.50792 Eigenvalues --- 0.50916 0.50987 0.51320 0.55397 0.55989 Eigenvalues --- 0.56090 0.56496 0.56602 0.56639 0.56714 Eigenvalues --- 0.56778 0.56885 0.56969 0.57202 0.58261 Eigenvalues --- 0.67335 0.95497 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-8.00600125D-09. DidBck=F Rises=F RFO-DIIS coefs: 2.15219 -0.68965 -0.77761 0.24636 0.06872 Iteration 1 RMS(Cart)= 0.00130538 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.47149 -0.00001 -0.00005 0.00001 -0.00004 3.47145 R2 3.45000 0.00000 0.00000 0.00002 0.00002 3.45002 R3 3.46236 -0.00001 0.00008 -0.00003 0.00005 3.46241 R4 3.23064 -0.00001 -0.00005 -0.00002 -0.00007 3.23057 R5 2.64710 0.00001 -0.00001 0.00000 -0.00001 2.64709 R6 2.64077 -0.00002 0.00000 -0.00001 -0.00001 2.64076 R7 2.62574 0.00000 0.00001 0.00000 0.00002 2.62575 R8 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 R9 2.63101 0.00000 -0.00001 0.00000 -0.00002 2.63099 R10 2.04773 0.00000 0.00001 0.00000 0.00000 2.04774 R11 2.62626 0.00000 0.00001 0.00000 0.00001 2.62627 R12 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R13 2.63059 0.00000 0.00000 0.00000 -0.00001 2.63058 R14 2.04780 0.00000 0.00001 0.00000 0.00000 2.04780 R15 2.04567 0.00000 0.00001 -0.00001 0.00000 2.04568 R16 2.64515 0.00000 0.00001 -0.00001 0.00000 2.64515 R17 2.63629 0.00000 -0.00002 0.00001 -0.00002 2.63627 R18 2.62459 0.00000 0.00000 0.00000 -0.00001 2.62458 R19 2.04661 0.00000 0.00001 0.00000 0.00000 2.04661 R20 2.63110 0.00000 -0.00001 0.00000 -0.00001 2.63109 R21 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 R22 2.62587 0.00000 0.00000 0.00000 0.00000 2.62587 R23 2.04760 0.00000 0.00001 0.00000 0.00000 2.04760 R24 2.63065 0.00000 -0.00001 0.00000 -0.00001 2.63064 R25 2.04729 0.00000 0.00000 0.00000 0.00000 2.04729 R26 2.04493 0.00000 -0.00001 0.00000 -0.00001 2.04492 R27 2.63698 0.00001 0.00002 0.00000 0.00002 2.63701 R28 2.63879 0.00000 -0.00002 0.00000 -0.00002 2.63877 R29 2.62602 0.00000 0.00001 -0.00001 0.00000 2.62602 R30 2.04692 0.00000 0.00001 0.00000 0.00001 2.04693 R31 2.62960 0.00000 -0.00001 0.00000 -0.00001 2.62959 R32 2.04742 0.00000 0.00000 0.00000 0.00000 2.04742 R33 2.62900 0.00000 -0.00001 0.00000 -0.00001 2.62899 R34 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R35 2.62806 0.00001 0.00001 0.00000 0.00002 2.62808 R36 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 R37 2.04614 0.00000 0.00000 0.00000 0.00000 2.04614 R38 2.67873 -0.00002 0.00008 -0.00003 0.00005 2.67878 R39 2.03799 0.00000 0.00000 0.00000 0.00000 2.03800 R40 2.59398 0.00002 0.00005 -0.00002 0.00002 2.59400 R41 2.32943 0.00000 -0.00007 0.00002 -0.00005 2.32938 R42 2.71481 -0.00001 0.00005 -0.00002 0.00003 2.71484 R43 2.86344 0.00000 0.00000 0.00000 0.00000 2.86344 R44 2.06422 0.00000 -0.00002 -0.00001 -0.00003 2.06418 R45 2.06441 0.00000 0.00002 0.00001 0.00003 2.06444 R46 2.06526 0.00000 0.00001 0.00000 0.00000 2.06526 R47 2.06336 0.00000 0.00000 0.00000 0.00000 2.06336 R48 2.06350 0.00000 0.00000 0.00000 0.00000 2.06350 A1 1.85246 -0.00001 -0.00007 -0.00003 -0.00010 1.85236 A2 1.82751 0.00000 -0.00004 0.00004 0.00000 1.82751 A3 2.05089 0.00000 0.00001 -0.00001 0.00000 2.05089 A4 1.87448 0.00000 -0.00002 0.00001 -0.00001 1.87446 A5 1.85115 0.00000 0.00007 -0.00001 0.00006 1.85121 A6 1.99645 0.00000 0.00004 0.00000 0.00004 1.99649 A7 2.07832 0.00000 0.00000 0.00003 0.00003 2.07835 A8 2.12104 0.00000 0.00001 -0.00003 -0.00002 2.12102 A9 2.08378 0.00000 -0.00001 0.00001 -0.00001 2.08378 A10 2.09251 0.00000 0.00001 0.00000 0.00001 2.09252 A11 2.08489 0.00000 0.00000 0.00000 0.00000 2.08489 A12 2.10578 0.00000 -0.00001 0.00000 -0.00001 2.10577 A13 2.10328 0.00000 0.00000 -0.00001 -0.00001 2.10327 A14 2.08448 0.00000 -0.00002 0.00000 -0.00002 2.08446 A15 2.09543 0.00000 0.00001 0.00001 0.00002 2.09545 A16 2.09072 0.00000 -0.00002 0.00001 0.00000 2.09071 A17 2.09672 0.00000 0.00000 0.00000 0.00000 2.09671 A18 2.09575 0.00000 0.00002 -0.00001 0.00001 2.09576 A19 2.09576 0.00000 0.00001 -0.00001 0.00001 2.09576 A20 2.09881 0.00000 0.00001 0.00000 0.00001 2.09882 A21 2.08862 0.00000 -0.00003 0.00001 -0.00001 2.08860 A22 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A23 2.10157 -0.00001 0.00003 -0.00002 0.00001 2.10158 A24 2.08128 0.00000 -0.00003 0.00002 -0.00001 2.08127 A25 2.07576 0.00000 0.00005 -0.00002 0.00002 2.07578 A26 2.12585 0.00000 -0.00004 0.00002 -0.00002 2.12583 A27 2.08153 0.00000 -0.00001 0.00001 0.00000 2.08153 A28 2.09929 0.00000 0.00002 0.00000 0.00002 2.09930 A29 2.09437 0.00000 0.00001 -0.00001 0.00001 2.09437 A30 2.08953 0.00000 -0.00003 0.00001 -0.00002 2.08951 A31 2.09724 0.00000 -0.00002 0.00000 -0.00002 2.09722 A32 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A33 2.09723 0.00000 0.00002 0.00000 0.00002 2.09725 A34 2.09131 0.00000 0.00001 0.00000 0.00001 2.09132 A35 2.09534 0.00000 0.00000 0.00001 0.00000 2.09534 A36 2.09653 0.00000 0.00000 -0.00001 -0.00001 2.09652 A37 2.09774 0.00000 0.00000 0.00000 0.00000 2.09775 A38 2.09761 0.00000 -0.00001 0.00000 -0.00001 2.09760 A39 2.08783 0.00000 0.00000 0.00000 0.00001 2.08784 A40 2.09924 0.00000 0.00000 -0.00001 0.00000 2.09924 A41 2.09657 0.00000 -0.00003 0.00000 -0.00003 2.09653 A42 2.08735 0.00000 0.00003 0.00001 0.00004 2.08739 A43 2.06522 0.00001 -0.00007 0.00000 -0.00006 2.06516 A44 2.13169 0.00000 0.00009 0.00000 0.00008 2.13177 A45 2.08605 0.00000 -0.00002 0.00000 -0.00002 2.08603 A46 2.09784 0.00000 0.00002 0.00000 0.00002 2.09786 A47 2.08122 0.00000 0.00004 0.00001 0.00005 2.08127 A48 2.10400 -0.00001 -0.00006 -0.00001 -0.00007 2.10393 A49 2.09619 0.00000 -0.00001 0.00001 0.00000 2.09619 A50 2.09029 0.00000 0.00001 -0.00001 0.00000 2.09029 A51 2.09666 0.00000 0.00000 0.00000 0.00001 2.09666 A52 2.09336 0.00000 -0.00001 0.00000 -0.00001 2.09335 A53 2.09534 0.00000 0.00002 0.00000 0.00002 2.09535 A54 2.09444 0.00000 -0.00001 0.00001 -0.00001 2.09443 A55 2.09560 0.00000 0.00002 0.00000 0.00002 2.09562 A56 2.09738 0.00000 -0.00001 0.00001 0.00000 2.09737 A57 2.09018 0.00000 0.00000 -0.00001 -0.00001 2.09016 A58 2.09726 0.00000 0.00000 0.00000 0.00000 2.09727 A59 2.09859 0.00000 0.00002 0.00000 0.00002 2.09861 A60 2.08727 0.00000 -0.00002 0.00000 -0.00002 2.08725 A61 2.11536 0.00001 0.00001 -0.00001 0.00000 2.11536 A62 2.05419 -0.00001 0.00011 -0.00003 0.00008 2.05427 A63 2.11246 -0.00001 -0.00012 0.00003 -0.00009 2.11237 A64 1.96408 -0.00002 -0.00007 0.00000 -0.00007 1.96401 A65 2.20729 0.00001 0.00002 0.00001 0.00003 2.20733 A66 2.11176 0.00001 0.00005 -0.00001 0.00003 2.11180 A67 2.02244 0.00001 0.00003 -0.00002 0.00000 2.02245 A68 1.87762 0.00000 -0.00001 -0.00001 -0.00003 1.87760 A69 1.90800 0.00000 0.00000 0.00000 0.00001 1.90801 A70 1.90746 0.00000 -0.00002 0.00000 -0.00002 1.90744 A71 1.94862 0.00000 0.00005 0.00002 0.00007 1.94868 A72 1.94808 0.00000 -0.00004 -0.00002 -0.00006 1.94803 A73 1.87377 0.00000 0.00002 0.00001 0.00003 1.87380 A74 1.91814 0.00000 0.00001 0.00000 0.00000 1.91815 A75 1.93694 0.00000 0.00000 0.00001 0.00001 1.93695 A76 1.93710 0.00000 0.00000 -0.00001 -0.00001 1.93710 A77 1.89059 0.00000 0.00000 0.00000 -0.00001 1.89058 A78 1.89036 0.00000 -0.00001 0.00001 0.00000 1.89036 A79 1.88937 0.00000 0.00000 0.00000 0.00000 1.88937 D1 2.89756 0.00000 0.00092 -0.00030 0.00061 2.89817 D2 -0.23507 0.00000 0.00089 -0.00028 0.00061 -0.23446 D3 -1.40571 0.00000 0.00084 -0.00028 0.00056 -1.40515 D4 1.74486 0.00000 0.00082 -0.00026 0.00056 1.74541 D5 0.83130 0.00000 0.00087 -0.00026 0.00062 0.83191 D6 -2.30132 0.00000 0.00085 -0.00024 0.00061 -2.30071 D7 -1.28048 0.00000 -0.00050 -0.00007 -0.00057 -1.28105 D8 1.87156 0.00000 -0.00077 -0.00015 -0.00092 1.87064 D9 3.05540 0.00000 -0.00041 -0.00010 -0.00052 3.05488 D10 -0.07574 0.00000 -0.00068 -0.00019 -0.00087 -0.07661 D11 0.91355 0.00000 -0.00049 -0.00010 -0.00059 0.91295 D12 -2.21760 -0.00001 -0.00076 -0.00018 -0.00094 -2.21854 D13 2.72594 0.00000 0.00040 0.00022 0.00062 2.72656 D14 -0.43842 0.00001 0.00035 0.00030 0.00065 -0.43777 D15 -1.59295 0.00000 0.00029 0.00021 0.00050 -1.59245 D16 1.52587 0.00000 0.00024 0.00029 0.00053 1.52640 D17 0.45634 0.00000 0.00039 0.00020 0.00059 0.45693 D18 -2.70802 0.00001 0.00034 0.00028 0.00062 -2.70740 D19 -1.15942 0.00000 -0.00011 -0.00004 -0.00015 -1.15957 D20 2.03356 0.00000 -0.00006 0.00017 0.00011 2.03367 D21 3.05680 0.00001 -0.00007 0.00001 -0.00006 3.05674 D22 -0.03340 0.00001 -0.00002 0.00022 0.00019 -0.03321 D23 0.99421 0.00000 -0.00011 0.00000 -0.00011 0.99410 D24 -2.09600 0.00000 -0.00007 0.00022 0.00015 -2.09585 D25 -3.12951 0.00000 0.00003 0.00000 0.00003 -3.12948 D26 0.01103 0.00000 -0.00003 0.00002 -0.00001 0.01102 D27 0.00331 0.00000 0.00005 -0.00002 0.00004 0.00335 D28 -3.13934 0.00000 0.00000 0.00000 0.00000 -3.13934 D29 3.12994 0.00000 -0.00004 -0.00001 -0.00005 3.12989 D30 -0.00560 0.00000 -0.00006 -0.00002 -0.00008 -0.00568 D31 -0.00265 0.00000 -0.00007 0.00001 -0.00006 -0.00271 D32 -3.13819 0.00000 -0.00009 0.00000 -0.00008 -3.13828 D33 -0.00210 0.00000 0.00000 0.00001 0.00001 -0.00209 D34 3.13912 0.00000 -0.00004 0.00002 -0.00002 3.13910 D35 3.14057 0.00000 0.00006 -0.00001 0.00005 3.14062 D36 -0.00140 0.00000 0.00002 0.00000 0.00002 -0.00138 D37 0.00019 0.00000 -0.00004 0.00000 -0.00004 0.00015 D38 3.14036 0.00000 0.00002 -0.00002 0.00000 3.14036 D39 -3.14103 0.00000 0.00000 0.00000 -0.00001 -3.14104 D40 -0.00086 0.00000 0.00006 -0.00002 0.00004 -0.00082 D41 0.00048 0.00000 0.00003 -0.00002 0.00002 0.00050 D42 3.13937 0.00000 0.00008 -0.00001 0.00007 3.13944 D43 -3.13969 0.00000 -0.00003 0.00000 -0.00002 -3.13971 D44 -0.00080 0.00000 0.00001 0.00001 0.00002 -0.00077 D45 0.00076 0.00000 0.00002 0.00001 0.00003 0.00080 D46 3.13637 0.00000 0.00004 0.00001 0.00006 3.13643 D47 -3.13814 0.00000 -0.00002 0.00000 -0.00002 -3.13816 D48 -0.00253 0.00000 0.00000 0.00001 0.00001 -0.00252 D49 -3.12571 0.00000 -0.00030 -0.00009 -0.00039 -3.12610 D50 0.01463 0.00000 -0.00025 -0.00010 -0.00035 0.01427 D51 0.00571 0.00000 -0.00004 -0.00001 -0.00005 0.00566 D52 -3.13715 0.00000 0.00001 -0.00002 -0.00001 -3.13716 D53 3.12651 0.00000 0.00030 0.00009 0.00039 3.12690 D54 -0.00700 0.00000 0.00026 0.00009 0.00035 -0.00665 D55 -0.00460 0.00000 0.00003 0.00001 0.00004 -0.00456 D56 -3.13811 0.00000 -0.00001 0.00001 0.00000 -3.13812 D57 -0.00352 0.00000 0.00001 0.00001 0.00001 -0.00351 D58 3.13839 0.00000 -0.00004 0.00003 -0.00001 3.13838 D59 3.13933 0.00000 -0.00004 0.00002 -0.00003 3.13930 D60 -0.00195 0.00000 -0.00008 0.00004 -0.00005 -0.00200 D61 0.00017 0.00000 0.00004 0.00000 0.00004 0.00021 D62 3.14135 0.00000 0.00002 0.00001 0.00003 3.14138 D63 3.14145 0.00000 0.00008 -0.00002 0.00006 3.14151 D64 -0.00056 0.00000 0.00006 -0.00001 0.00005 -0.00051 D65 0.00093 0.00000 -0.00005 0.00000 -0.00005 0.00088 D66 3.13930 0.00000 0.00002 -0.00002 0.00000 3.13930 D67 -3.14024 0.00000 -0.00003 -0.00001 -0.00004 -3.14029 D68 -0.00188 0.00000 0.00003 -0.00003 0.00001 -0.00187 D69 0.00131 0.00000 0.00001 0.00000 0.00001 0.00132 D70 3.13486 0.00000 0.00006 0.00000 0.00005 3.13492 D71 -3.13707 0.00000 -0.00005 0.00001 -0.00004 -3.13711 D72 -0.00352 0.00000 -0.00001 0.00002 0.00001 -0.00352 D73 3.10945 0.00000 -0.00006 0.00006 0.00000 3.10944 D74 -0.04949 0.00000 -0.00001 0.00003 0.00003 -0.04946 D75 -0.00999 0.00000 -0.00001 -0.00002 -0.00003 -0.01002 D76 3.11426 0.00000 0.00004 -0.00005 0.00000 3.11426 D77 -3.10669 0.00000 0.00004 -0.00007 -0.00003 -3.10672 D78 0.04681 0.00000 0.00006 -0.00005 0.00001 0.04682 D79 0.01187 0.00000 -0.00001 0.00001 0.00000 0.01187 D80 -3.11781 0.00000 0.00001 0.00003 0.00004 -3.11777 D81 0.00193 0.00000 0.00001 0.00001 0.00003 0.00196 D82 3.13293 0.00000 0.00003 0.00000 0.00003 3.13296 D83 -3.12210 0.00000 -0.00004 0.00004 0.00000 -3.12210 D84 0.00891 0.00000 -0.00003 0.00003 0.00000 0.00891 D85 0.00433 0.00000 0.00001 0.00000 0.00001 0.00433 D86 3.13575 0.00000 0.00000 -0.00001 0.00000 3.13575 D87 -3.12664 0.00000 0.00000 0.00001 0.00000 -3.12663 D88 0.00479 0.00000 -0.00001 0.00000 -0.00001 0.00478 D89 -0.00244 0.00000 -0.00003 -0.00001 -0.00004 -0.00248 D90 3.13032 0.00000 -0.00002 -0.00001 -0.00004 3.13028 D91 -3.13387 0.00000 -0.00003 0.00000 -0.00003 -3.13390 D92 -0.00111 0.00000 -0.00002 -0.00001 -0.00003 -0.00114 D93 -0.00569 0.00000 0.00004 0.00000 0.00003 -0.00566 D94 3.12407 0.00000 0.00002 -0.00002 0.00000 3.12406 D95 -3.13849 0.00000 0.00003 0.00001 0.00003 -3.13846 D96 -0.00873 0.00000 0.00001 -0.00001 0.00000 -0.00874 D97 -3.08252 0.00000 0.00026 0.00011 0.00038 -3.08215 D98 0.04792 0.00000 0.00019 0.00015 0.00034 0.04826 D99 0.00597 0.00000 0.00022 -0.00011 0.00011 0.00608 D100 3.13641 0.00000 0.00015 -0.00007 0.00008 3.13649 D101 -3.13779 0.00000 -0.00008 0.00001 -0.00007 -3.13786 D102 0.01427 0.00000 -0.00001 -0.00002 -0.00004 0.01423 D103 3.13887 0.00001 0.00148 0.00082 0.00230 3.14117 D104 -1.02533 0.00000 0.00153 0.00084 0.00237 -1.02296 D105 1.02085 0.00001 0.00155 0.00085 0.00240 1.02325 D106 -3.14119 0.00000 0.00017 0.00007 0.00024 -3.14095 D107 -1.05040 0.00000 0.00017 0.00007 0.00025 -1.05015 D108 1.05137 0.00000 0.00018 0.00007 0.00025 1.05162 D109 1.04859 0.00000 0.00015 0.00006 0.00021 1.04880 D110 3.13938 0.00000 0.00015 0.00006 0.00021 3.13959 D111 -1.04204 0.00000 0.00015 0.00006 0.00022 -1.04182 D112 -1.04876 0.00000 0.00012 0.00005 0.00016 -1.04860 D113 1.04203 0.00000 0.00012 0.00005 0.00016 1.04220 D114 -3.13939 0.00000 0.00012 0.00005 0.00017 -3.13922 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.008060 0.001800 NO RMS Displacement 0.001305 0.001200 NO Predicted change in Energy=-4.373884D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.039913 -0.168784 0.057995 2 6 0 -0.017278 0.029233 1.883409 3 6 0 0.855803 -0.725048 2.677749 4 6 0 0.817006 -0.599273 4.060989 5 6 0 -0.082641 0.273975 4.666351 6 6 0 -0.949066 1.025942 3.881945 7 6 0 -0.917434 0.905529 2.495479 8 1 0 -1.601627 1.494102 1.897713 9 1 0 -1.653700 1.706444 4.345305 10 1 0 -0.108471 0.366433 5.745837 11 1 0 1.494196 -1.188087 4.668390 12 1 0 1.555513 -1.403158 2.204221 13 6 0 -1.476033 0.619197 -0.585484 14 6 0 -2.704324 -0.027319 -0.404838 15 6 0 -3.872670 0.537986 -0.899163 16 6 0 -3.829770 1.754744 -1.574586 17 6 0 -2.613950 2.403265 -1.753642 18 6 0 -1.440477 1.839360 -1.260849 19 1 0 -0.498115 2.349614 -1.411142 20 1 0 -2.573549 3.349233 -2.280165 21 1 0 -4.742307 2.194104 -1.959689 22 1 0 -4.817614 0.027649 -0.756377 23 1 0 -2.746251 -0.973017 0.121306 24 6 0 1.460299 0.857540 -0.477004 25 6 0 2.082149 0.548037 -1.687282 26 6 0 3.138320 1.324171 -2.149013 27 6 0 3.582070 2.412813 -1.404516 28 6 0 2.970654 2.721428 -0.193577 29 6 0 1.914907 1.944958 0.271813 30 1 0 1.455395 2.182274 1.223088 31 1 0 3.320008 3.561935 0.394218 32 1 0 4.409312 3.014299 -1.762676 33 1 0 3.621274 1.072734 -3.085706 34 1 0 1.742652 -0.311639 -2.252074 35 6 0 0.045797 -1.761283 -0.563662 36 6 0 1.142977 -2.631463 -0.343601 37 8 0 0.994229 -3.837343 -0.982348 38 6 0 2.065286 -4.777958 -0.803479 39 6 0 1.709797 -6.029419 -1.580338 40 1 0 2.502240 -6.773825 -1.469420 41 1 0 0.776966 -6.464171 -1.215614 42 1 0 1.592011 -5.809577 -2.643430 43 1 0 2.998489 -4.334802 -1.158312 44 1 0 2.187968 -4.986848 0.261775 45 8 0 2.149674 -2.386829 0.324348 46 1 0 -0.792175 -2.065681 -1.170478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.837013 0.000000 3 C 2.799682 1.400781 0.000000 4 C 4.100385 2.415141 1.389488 0.000000 5 C 4.631199 2.794448 2.415215 1.392261 0.000000 6 C 4.126505 2.419877 2.788119 2.406739 1.389763 7 C 2.830546 1.397428 2.415859 2.779125 2.410068 8 H 2.973955 2.157824 3.401771 3.861576 3.385467 9 H 4.976527 3.398800 3.871756 3.391394 2.150178 10 H 5.714895 3.878192 3.396221 2.151234 1.083746 11 H 4.940613 3.394487 2.141168 1.083615 2.150358 12 H 2.902932 2.151357 1.083353 2.153882 3.399765 13 C 1.825670 2.927705 4.230029 5.322820 5.444492 14 C 2.786585 3.529799 4.760638 5.715812 5.716726 15 C 4.089496 4.781797 6.062014 6.920226 6.738618 16 C 4.619494 5.428647 6.796052 7.674218 7.428523 17 C 4.115878 5.060323 6.439159 7.388954 7.222030 18 C 2.821976 3.897231 5.230837 6.274163 6.279001 19 H 2.964821 4.058255 5.292039 6.353715 6.435590 20 H 4.967254 5.906967 7.276066 8.203463 7.994744 21 H 5.702974 6.463897 7.833653 8.657799 8.324890 22 H 4.929234 5.478293 6.674386 7.439690 7.203237 23 H 2.900604 3.399530 4.423989 5.325184 5.413616 24 C 1.832229 2.905319 3.580848 4.809315 5.401418 25 C 2.780387 4.174516 4.709370 5.996626 6.717893 26 C 4.086554 5.281580 5.718987 6.903061 7.610958 27 C 4.620656 5.426529 5.826114 6.825686 7.406765 28 C 4.123816 4.526535 4.959366 5.810902 6.239514 29 C 2.833589 3.162370 3.746887 4.694289 5.108263 30 H 2.981360 2.690794 3.305763 4.024702 4.226490 31 H 4.978989 5.082828 5.446562 6.084889 6.374937 32 H 5.704254 6.465234 6.806432 7.738064 8.307792 33 H 4.924467 6.246604 6.640578 7.857148 8.628522 34 H 2.873351 4.507302 5.025989 6.387043 7.179084 35 C 1.709546 3.032834 3.498091 4.830366 5.613538 36 C 2.728153 3.658562 3.584055 4.861735 5.919741 37 O 3.930822 4.917939 4.806439 5.995978 7.068974 38 C 5.107716 5.887744 5.477945 6.533197 7.749494 39 C 6.310284 7.189409 6.855433 7.880871 9.053548 40 H 7.212671 7.991936 7.516480 8.458755 9.695400 41 H 6.465078 7.238720 6.935563 7.889308 8.985491 42 H 6.444009 7.561335 7.396579 8.526261 9.656446 43 H 5.252455 6.114877 5.686545 6.778949 8.041199 44 H 5.279149 5.714358 5.076863 5.963588 7.227186 45 O 3.072745 3.600515 3.158182 4.351304 5.560225 46 H 2.408264 3.783564 4.395678 5.666398 6.328191 6 7 8 9 10 6 C 0.000000 7 C 1.392044 0.000000 8 H 2.140603 1.082526 0.000000 9 H 1.083648 2.146021 2.457337 0.000000 10 H 2.148406 3.392620 4.278926 2.478881 0.000000 11 H 3.389683 3.862735 4.945190 4.288582 2.479106 12 H 3.871459 3.395634 4.295997 4.955088 4.294570 13 C 4.516753 3.144257 2.635812 5.052361 6.482264 14 C 4.750452 3.531999 2.971936 5.164649 6.687622 15 C 5.625349 4.515761 3.727507 5.813223 7.639021 16 C 6.213158 5.076248 4.133935 6.307354 8.328509 17 C 6.035619 4.814189 3.896636 6.213276 8.165066 18 C 5.229863 3.905844 3.181461 5.611782 7.282679 19 H 5.474690 4.186036 3.591401 5.906414 7.436880 20 H 6.782936 5.614373 4.673415 6.887796 8.910130 21 H 7.062433 6.011539 5.023289 7.037773 9.175399 22 H 6.121787 5.153313 4.420096 6.233446 8.035520 23 H 4.622565 3.536976 3.248456 5.120092 6.355104 24 C 4.983356 3.806780 3.926816 5.802783 6.436302 25 C 6.358690 5.159534 5.226608 7.189615 7.751326 26 C 7.291647 6.180267 6.234738 8.079959 8.589969 27 C 7.099386 6.142264 6.214456 7.808501 8.302730 28 C 5.903283 5.064162 5.175478 6.558680 7.092507 29 C 4.698935 3.747968 3.900363 5.420810 6.045721 30 H 3.766703 2.979828 3.205321 4.431830 5.118419 31 H 6.067989 5.424731 5.546072 6.617529 7.113756 32 H 8.032902 7.138138 7.200057 8.705057 9.154197 33 H 8.332968 7.195656 7.231232 9.134925 9.612805 34 H 6.830861 5.576452 5.627223 7.689816 8.237295 35 C 5.340580 4.171097 4.401126 6.245909 6.660387 36 C 5.967286 4.981565 5.438440 6.973139 6.901794 37 O 7.147677 6.184220 6.592233 8.131973 8.009754 38 C 8.045171 7.216770 7.751221 9.076800 8.607179 39 C 9.310435 8.462159 8.925566 10.308730 9.893728 40 H 10.069011 9.294465 9.825372 11.090438 10.481366 41 H 9.223128 8.423520 8.870436 10.177961 9.793006 42 H 9.785801 8.820337 9.174150 10.764182 10.555309 43 H 8.350147 7.493044 8.029725 9.403686 8.911907 44 H 7.687670 7.025174 7.683752 8.731196 8.000387 45 O 5.822860 4.996057 5.622221 6.883940 6.486310 46 H 5.925346 4.720490 4.768760 6.737582 7.363291 11 12 13 14 15 11 H 0.000000 12 H 2.474296 0.000000 13 C 6.300137 4.589406 0.000000 14 C 6.686747 5.181344 1.399755 0.000000 15 C 7.923396 6.547076 2.418441 1.388870 0.000000 16 C 8.716628 7.297465 2.794256 2.410537 1.392314 17 C 8.427168 6.894778 2.417095 2.781219 2.407026 18 C 7.275549 5.612182 1.395056 2.411339 2.782077 19 H 7.310631 5.601030 2.152296 3.395558 3.864161 20 H 9.242090 7.729430 3.395524 3.864590 3.390868 21 H 9.708996 8.363073 3.877798 3.392000 2.150282 22 H 8.411007 7.171408 3.397836 2.143034 1.083398 23 H 6.221222 4.798825 2.155957 1.083019 2.143200 24 C 5.537221 3.508389 2.947987 4.258200 5.359188 25 C 6.614709 4.385009 3.725545 4.988589 6.006754 26 C 7.449266 5.375337 4.922790 6.245411 7.164788 27 C 7.362465 5.629525 5.428838 6.817063 7.703474 28 C 6.411158 4.976371 4.934166 6.309169 7.217780 29 C 5.415058 3.882428 3.740465 5.068040 6.070157 30 H 4.819848 3.718597 3.782515 4.983543 5.966231 31 H 6.645663 5.571508 5.711526 7.057889 7.908964 32 H 8.216845 6.587440 6.462165 7.854869 8.687289 33 H 8.352351 6.195219 5.695555 6.957756 7.824712 34 H 6.980166 4.591841 3.742180 4.823765 5.838156 35 C 5.459009 3.173118 2.825443 3.254999 4.555610 36 C 5.227499 2.858378 4.181449 4.646185 5.959091 37 O 6.260940 4.049015 5.110816 5.341263 6.545008 38 C 6.569222 4.549221 6.458927 6.743638 7.970429 39 C 7.907691 5.979045 7.439310 7.542643 8.646314 40 H 8.359984 6.575409 8.441846 8.588189 9.717368 41 H 7.935552 6.157538 7.459703 7.362731 8.411270 42 H 8.650459 6.551152 7.414659 7.543493 8.555510 43 H 6.790815 4.688640 6.700118 7.186390 8.427576 44 H 5.859195 4.125038 6.750592 6.998273 8.282687 45 O 4.553826 2.203307 4.796847 5.446126 6.805891 46 H 6.331670 4.164034 2.831687 2.897833 4.042542 16 17 18 19 20 16 C 0.000000 17 C 1.389553 0.000000 18 C 2.411288 1.392075 0.000000 19 H 3.388289 2.144048 1.082124 0.000000 20 H 2.149029 1.083380 2.145361 2.462086 0.000000 21 H 1.083544 2.148513 3.393568 4.282319 2.478011 22 H 2.151316 3.390313 3.865468 4.947556 4.288435 23 H 3.389800 3.864223 3.394829 4.294460 4.947599 24 C 5.476723 4.540769 3.161153 2.633303 5.072657 25 C 6.034867 5.049715 3.776010 3.159065 5.465687 26 C 7.004972 5.865950 4.692508 3.849629 6.061644 27 C 7.442939 6.205856 5.057219 4.080680 6.287709 28 C 7.006242 5.807137 4.623331 3.695006 5.957028 29 C 6.037109 4.982275 3.690367 2.969640 5.350778 30 H 5.995226 5.046715 3.830615 3.283805 5.465068 31 H 7.632918 6.416204 5.326230 4.393985 6.475460 32 H 8.336925 7.049798 5.987682 4.964697 7.010016 33 H 7.633261 6.513273 5.434992 4.626441 6.648848 34 H 5.981706 5.157434 3.967573 3.579172 5.659714 35 C 5.329581 5.082694 3.957236 4.232439 5.993724 36 C 6.744060 6.438261 5.244410 5.352005 7.302847 37 O 7.408991 7.249761 6.183067 6.378823 8.127745 38 C 8.833034 8.623690 7.502564 7.598852 9.473680 39 C 9.554058 9.478132 8.481980 8.666700 10.334211 40 H 10.622707 10.510717 9.474992 9.604304 11.353292 41 H 9.428756 9.508902 8.594634 8.907686 10.424112 42 H 9.367875 9.269984 8.343485 8.512318 10.068150 43 H 9.158656 8.789507 7.604946 7.547952 9.557748 44 H 9.221413 9.040691 7.879157 7.989829 9.930949 45 O 7.517468 7.067896 5.767383 5.697070 7.873673 46 H 4.897544 4.861114 3.959522 4.431616 5.807408 21 22 23 24 25 21 H 0.000000 22 H 2.479347 0.000000 23 H 4.283158 2.462154 0.000000 24 C 6.515910 6.338688 4.626443 0.000000 25 C 7.025450 6.981698 5.375690 1.395443 0.000000 26 C 7.930757 8.180298 6.712644 2.414355 1.389632 27 C 8.345736 8.755786 7.337549 2.789456 2.409795 28 C 7.930132 8.260164 6.814035 2.415694 2.782845 29 C 7.025680 7.075315 5.501238 1.396378 2.411931 30 H 6.967189 6.921801 5.368763 2.155286 3.396145 31 H 8.509569 8.946280 7.578902 3.395776 3.866331 32 H 9.190411 9.750327 8.405364 3.873142 3.391728 33 H 8.513218 8.816621 7.417237 3.394325 2.144715 34 H 6.958372 6.737159 5.120606 2.144196 1.083186 35 C 6.365526 5.185574 2.980952 2.977678 3.277532 36 C 7.780386 6.539870 4.253548 3.505943 3.577254 37 O 8.381014 6.983319 4.838761 4.744947 4.572971 38 C 9.812736 8.394664 6.203522 5.677274 5.398853 39 C 10.459440 8.942822 6.951198 6.979241 6.588855 40 H 11.538959 10.017422 7.982884 7.765840 7.337139 41 H 10.294744 8.582188 6.659819 7.390531 7.148220 42 H 10.229858 8.872286 7.060920 7.011505 6.447768 43 H 10.158186 8.960133 6.777983 5.458079 4.996159 44 H 10.223976 8.675251 6.362160 5.935670 5.868985 45 O 8.584939 7.452568 5.100016 3.412233 3.558743 46 H 5.862778 4.556058 2.584769 3.754967 3.919228 26 27 28 29 30 26 C 0.000000 27 C 1.391521 0.000000 28 C 2.409184 1.391204 0.000000 29 C 2.782537 2.410062 1.390717 0.000000 30 H 3.865183 3.388244 2.143277 1.082772 0.000000 31 H 3.392436 2.150489 1.083514 2.145671 2.463183 32 H 2.149700 1.083694 2.148856 3.391856 4.281667 33 H 1.083448 2.150290 3.392036 3.865927 4.948517 34 H 2.152763 3.394769 3.865863 3.389972 4.287059 35 C 4.647264 5.534921 5.365301 4.234125 4.553140 36 C 4.784135 5.702582 5.658300 4.681692 5.071902 37 O 5.709593 6.777876 6.895353 5.987952 6.427473 38 C 6.340177 7.373539 7.578421 6.810027 7.274872 39 C 7.512613 8.649139 8.949312 8.189213 8.680772 40 H 8.151318 9.250112 9.592029 8.910332 9.410483 41 H 8.191795 9.311560 9.499056 8.615150 9.009359 42 H 7.316138 8.550026 8.982232 8.290700 8.879094 43 H 5.746740 6.777278 7.121929 6.531063 7.108057 44 H 6.822319 7.712006 7.761280 6.937190 7.270289 45 O 4.567981 5.298801 5.199668 4.338462 4.708127 46 H 5.281801 6.264640 6.166818 5.049131 5.368972 31 32 33 34 35 31 H 0.000000 32 H 2.477636 0.000000 33 H 4.289143 2.478121 0.000000 34 H 4.949292 4.290973 2.478034 0.000000 35 C 6.322550 6.579064 5.213099 2.798485 0.000000 36 C 6.606211 6.675129 5.232798 3.063244 1.417548 37 O 7.877404 7.695239 5.952675 3.821377 2.320527 38 C 8.518370 8.193521 6.469951 4.706434 3.638155 39 C 9.923997 9.439781 7.507360 5.757196 4.692495 40 H 10.534221 9.976487 8.089073 6.553576 5.655093 41 H 10.468115 10.165364 8.269963 6.313513 4.803832 42 H 10.001926 9.304499 7.188862 5.513907 4.806755 43 H 8.054327 7.507660 5.774440 4.354226 3.961691 44 H 8.624428 8.546996 7.069550 5.326849 3.959105 45 O 6.063197 6.215611 5.075692 3.333171 2.367735 46 H 7.143416 7.294681 5.744240 3.266782 1.078463 36 37 38 39 40 36 C 0.000000 37 O 1.372687 0.000000 38 C 2.381088 1.436633 0.000000 39 C 3.660178 2.382189 1.515267 0.000000 40 H 4.502691 3.336804 2.148928 1.092890 0.000000 41 H 3.947660 2.646100 2.161698 1.091883 1.771123 42 H 3.948576 2.646931 2.161861 1.091957 1.771042 43 H 2.647271 2.072556 1.092320 2.170382 2.508363 44 H 2.646946 2.072249 1.092453 2.170018 2.507805 45 O 1.232656 2.268589 2.645111 4.133978 4.752645 46 H 2.179139 2.522978 3.956794 4.705217 5.754055 41 42 43 44 45 41 H 0.000000 42 H 1.769590 0.000000 43 H 3.077769 2.521650 0.000000 44 H 2.521128 3.077704 1.760328 0.000000 45 O 4.569522 4.564416 2.591016 2.601054 0.000000 46 H 4.670220 4.676610 4.417940 4.412008 3.315436 46 46 H 0.000000 Stoichiometry C22H21O2P Framework group C1[X(C22H21O2P)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.213570 0.034460 -0.198845 2 6 0 -0.691807 -1.651241 0.352804 3 6 0 0.268288 -2.463801 0.969370 4 6 0 -0.071220 -3.747018 1.380178 5 6 0 -1.361381 -4.233094 1.186258 6 6 0 -2.317668 -3.429470 0.577040 7 6 0 -1.985844 -2.142930 0.161716 8 1 0 -2.739898 -1.530282 -0.315701 9 1 0 -3.323574 -3.800904 0.420572 10 1 0 -1.619248 -5.235331 1.508020 11 1 0 0.677998 -4.370031 1.854256 12 1 0 1.271235 -2.082900 1.119925 13 6 0 -1.551720 0.606095 -1.301414 14 6 0 -1.654782 0.054356 -2.583707 15 6 0 -2.650745 0.481970 -3.452133 16 6 0 -3.556412 1.460254 -3.050553 17 6 0 -3.461622 2.008954 -1.777446 18 6 0 -2.464008 1.584027 -0.904476 19 1 0 -2.395204 2.022289 0.082532 20 1 0 -4.161937 2.772036 -1.459675 21 1 0 -4.332621 1.792714 -3.729550 22 1 0 -2.719632 0.050370 -4.443459 23 1 0 -0.955412 -0.708548 -2.902752 24 6 0 -0.280401 1.057366 1.319793 25 6 0 0.484090 2.223825 1.366565 26 6 0 0.433243 3.048545 2.483850 27 6 0 -0.379235 2.713033 3.562573 28 6 0 -1.137781 1.547444 3.524403 29 6 0 -1.086997 0.719236 2.408344 30 1 0 -1.667990 -0.194342 2.393609 31 1 0 -1.763648 1.277217 4.366585 32 1 0 -0.414158 3.353939 4.435736 33 1 0 1.035856 3.948367 2.516048 34 1 0 1.127665 2.468679 0.530413 35 6 0 1.235308 0.191400 -1.092527 36 6 0 2.495892 -0.071074 -0.499672 37 8 0 3.541167 0.181473 -1.352836 38 6 0 4.854556 -0.065474 -0.825638 39 6 0 5.854845 0.271122 -1.912909 40 1 0 6.870979 0.095529 -1.550902 41 1 0 5.693821 -0.348241 -2.797595 42 1 0 5.772545 1.318850 -2.209324 43 1 0 5.007121 0.546862 0.065951 44 1 0 4.929724 -1.111456 -0.519494 45 8 0 2.696419 -0.469841 0.649335 46 1 0 1.161649 0.544083 -2.109027 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2097276 0.1567885 0.1541797 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 859 symmetry adapted cartesian basis functions of A symmetry. There are 809 symmetry adapted basis functions of A symmetry. 809 basis functions, 1232 primitive gaussians, 859 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2270.3009804422 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.26D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 9.89D-07 NBFU= 803 Initial guess from the checkpoint file: "/scratch/webmo-13362/124567/Gau-8359.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000605 -0.000081 0.000235 Ang= -0.07 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1343.09697884 A.U. after 8 cycles NFock= 8 Conv=0.85D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000005601 0.000023192 -0.000006686 2 6 -0.000020066 0.000028034 0.000006523 3 6 0.000008633 -0.000008015 0.000006717 4 6 0.000005064 -0.000008826 -0.000004384 5 6 -0.000006652 0.000010809 -0.000001595 6 6 -0.000002340 0.000003736 0.000008943 7 6 0.000005783 -0.000007696 -0.000009935 8 1 0.000005944 0.000000129 -0.000004756 9 1 0.000002277 0.000001971 -0.000002233 10 1 -0.000002071 0.000002502 -0.000001733 11 1 -0.000003062 0.000003596 -0.000000363 12 1 -0.000003764 -0.000001289 0.000002262 13 6 -0.000002596 -0.000015407 0.000001711 14 6 0.000003572 0.000002094 0.000002344 15 6 0.000002698 -0.000001585 -0.000001127 16 6 0.000000720 0.000006556 -0.000008044 17 6 -0.000000790 0.000005124 -0.000000595 18 6 0.000003146 0.000011942 -0.000002738 19 1 0.000003729 0.000000006 -0.000003227 20 1 0.000004887 -0.000000625 -0.000003575 21 1 0.000005366 0.000004165 -0.000002308 22 1 0.000001791 0.000006086 -0.000000506 23 1 0.000001625 0.000003813 -0.000004417 24 6 -0.000013624 -0.000019958 -0.000010890 25 6 0.000005508 0.000000853 -0.000007663 26 6 -0.000003630 -0.000010632 -0.000000645 27 6 0.000006602 0.000003238 0.000006065 28 6 0.000007535 0.000000874 -0.000001536 29 6 0.000001388 -0.000001283 0.000009293 30 1 0.000002677 -0.000000919 -0.000003089 31 1 0.000001904 -0.000004403 -0.000000979 32 1 0.000002557 -0.000006821 -0.000000665 33 1 0.000001227 -0.000004768 0.000002197 34 1 0.000001431 -0.000001925 0.000003040 35 6 0.000026612 -0.000030078 0.000010879 36 6 -0.000035416 0.000032714 -0.000011765 37 8 0.000003709 -0.000026457 0.000002933 38 6 -0.000017186 0.000012029 0.000003382 39 6 -0.000002024 -0.000006649 -0.000000879 40 1 -0.000007438 -0.000001676 0.000004171 41 1 -0.000004630 -0.000000877 0.000002730 42 1 -0.000004667 -0.000002642 0.000005243 43 1 -0.000003217 -0.000005635 0.000003957 44 1 -0.000002498 -0.000003423 -0.000000183 45 8 0.000014065 0.000001290 0.000015245 46 1 -0.000000379 0.000006837 -0.000001121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035416 RMS 0.000008901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027969 RMS 0.000004232 Search for a local minimum. Step number 22 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 DE= -7.15D-07 DEPred=-4.37D-08 R= 1.63D+01 Trust test= 1.63D+01 RLast= 5.08D-03 DXMaxT set to 1.28D+00 ITU= 0 0 0 0 0 1 1 1 1 0 1 0 1 1 1 1 -1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00094 0.00216 0.00333 0.00467 0.01296 Eigenvalues --- 0.01365 0.01625 0.01744 0.02121 0.02197 Eigenvalues --- 0.02263 0.02599 0.02739 0.02810 0.02824 Eigenvalues --- 0.02829 0.02833 0.02839 0.02840 0.02844 Eigenvalues --- 0.02844 0.02856 0.02858 0.02859 0.02860 Eigenvalues --- 0.02861 0.02864 0.02865 0.02866 0.02867 Eigenvalues --- 0.02868 0.02872 0.02896 0.02942 0.02957 Eigenvalues --- 0.03061 0.05323 0.05505 0.05619 0.05637 Eigenvalues --- 0.06581 0.07422 0.07767 0.09538 0.11331 Eigenvalues --- 0.13657 0.13763 0.15880 0.15936 0.15987 Eigenvalues --- 0.15993 0.15998 0.15999 0.16000 0.16001 Eigenvalues --- 0.16002 0.16003 0.16007 0.16012 0.16017 Eigenvalues --- 0.16036 0.16077 0.16099 0.16211 0.16247 Eigenvalues --- 0.16501 0.17955 0.19308 0.21984 0.21997 Eigenvalues --- 0.22013 0.22069 0.22117 0.22138 0.22317 Eigenvalues --- 0.23481 0.23664 0.23903 0.24404 0.25246 Eigenvalues --- 0.25966 0.26030 0.26085 0.26924 0.28131 Eigenvalues --- 0.29076 0.29969 0.30898 0.31777 0.32029 Eigenvalues --- 0.32131 0.32155 0.32423 0.33210 0.33219 Eigenvalues --- 0.33229 0.33250 0.33251 0.33264 0.33269 Eigenvalues --- 0.33280 0.33287 0.33330 0.33370 0.33458 Eigenvalues --- 0.33515 0.33739 0.33808 0.36265 0.41299 Eigenvalues --- 0.44223 0.48277 0.50402 0.50461 0.50787 Eigenvalues --- 0.50935 0.51001 0.51300 0.55273 0.55859 Eigenvalues --- 0.56102 0.56465 0.56594 0.56640 0.56714 Eigenvalues --- 0.56787 0.56917 0.57005 0.57099 0.58294 Eigenvalues --- 0.65409 0.96307 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-5.92443068D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.72764 -1.75722 0.54830 0.50721 -0.02592 Iteration 1 RMS(Cart)= 0.00022280 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.47145 0.00000 -0.00001 0.00002 0.00001 3.47146 R2 3.45002 0.00000 -0.00002 0.00000 -0.00002 3.44999 R3 3.46241 -0.00002 -0.00004 -0.00002 -0.00006 3.46235 R4 3.23057 0.00000 -0.00002 0.00004 0.00002 3.23060 R5 2.64709 0.00001 0.00002 0.00000 0.00003 2.64712 R6 2.64076 -0.00002 -0.00004 0.00000 -0.00004 2.64072 R7 2.62575 -0.00001 -0.00001 0.00000 -0.00001 2.62574 R8 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 R9 2.63099 0.00001 0.00001 0.00001 0.00001 2.63101 R10 2.04774 0.00000 0.00000 0.00000 -0.00001 2.04773 R11 2.62627 0.00000 0.00000 0.00000 -0.00001 2.62626 R12 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R13 2.63058 0.00001 0.00001 0.00000 0.00001 2.63059 R14 2.04780 0.00000 -0.00001 0.00000 -0.00001 2.04779 R15 2.04568 0.00000 0.00000 0.00000 0.00000 2.04567 R16 2.64515 -0.00001 -0.00001 0.00000 -0.00001 2.64514 R17 2.63627 0.00001 0.00002 0.00000 0.00002 2.63629 R18 2.62458 0.00000 0.00000 0.00000 0.00000 2.62458 R19 2.04661 0.00000 0.00000 0.00000 -0.00001 2.04660 R20 2.63109 0.00001 0.00000 0.00000 0.00001 2.63110 R21 2.04733 0.00000 0.00000 0.00000 0.00000 2.04732 R22 2.62587 0.00000 0.00000 0.00000 0.00000 2.62587 R23 2.04760 0.00000 0.00000 0.00000 0.00000 2.04760 R24 2.63064 0.00000 0.00000 0.00000 0.00000 2.63064 R25 2.04729 0.00000 0.00000 0.00000 0.00000 2.04729 R26 2.04492 0.00000 0.00000 0.00000 0.00000 2.04492 R27 2.63701 0.00000 0.00000 0.00000 0.00000 2.63701 R28 2.63877 0.00001 0.00000 0.00000 0.00001 2.63878 R29 2.62602 -0.00001 -0.00001 0.00000 -0.00001 2.62601 R30 2.04693 0.00000 0.00000 0.00000 0.00000 2.04692 R31 2.62959 0.00001 0.00001 0.00000 0.00001 2.62961 R32 2.04742 0.00000 0.00000 0.00000 0.00000 2.04742 R33 2.62899 0.00000 -0.00001 0.00000 -0.00001 2.62899 R34 2.04788 0.00000 0.00000 0.00000 0.00000 2.04788 R35 2.62808 0.00000 0.00001 0.00000 0.00001 2.62808 R36 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 R37 2.04614 0.00000 0.00000 0.00000 -0.00001 2.04614 R38 2.67878 -0.00003 -0.00004 -0.00001 -0.00006 2.67872 R39 2.03800 0.00000 0.00000 -0.00001 0.00000 2.03800 R40 2.59400 0.00002 0.00005 0.00001 0.00006 2.59406 R41 2.32938 0.00002 0.00000 0.00001 0.00001 2.32939 R42 2.71484 -0.00001 -0.00004 0.00000 -0.00003 2.71481 R43 2.86344 0.00000 0.00001 0.00001 0.00002 2.86346 R44 2.06418 0.00000 0.00001 -0.00001 0.00000 2.06418 R45 2.06444 0.00000 0.00000 0.00000 0.00000 2.06443 R46 2.06526 0.00000 0.00000 0.00000 0.00000 2.06526 R47 2.06336 0.00000 0.00000 0.00000 0.00000 2.06336 R48 2.06350 0.00000 0.00000 0.00000 0.00000 2.06349 A1 1.85236 0.00000 -0.00003 0.00001 -0.00002 1.85234 A2 1.82751 0.00000 0.00002 0.00002 0.00004 1.82755 A3 2.05089 0.00000 -0.00006 0.00000 -0.00006 2.05083 A4 1.87446 0.00000 0.00004 -0.00001 0.00003 1.87449 A5 1.85121 0.00000 0.00001 0.00000 0.00002 1.85122 A6 1.99649 0.00000 0.00002 -0.00002 0.00000 1.99649 A7 2.07835 -0.00001 -0.00003 0.00000 -0.00003 2.07832 A8 2.12102 0.00000 0.00003 -0.00001 0.00002 2.12104 A9 2.08378 0.00000 0.00000 0.00001 0.00001 2.08379 A10 2.09252 0.00000 0.00000 -0.00001 -0.00001 2.09251 A11 2.08489 0.00000 0.00002 0.00000 0.00002 2.08491 A12 2.10577 0.00000 -0.00002 0.00001 -0.00001 2.10577 A13 2.10327 0.00000 -0.00001 0.00000 -0.00001 2.10327 A14 2.08446 0.00000 0.00000 0.00000 0.00000 2.08447 A15 2.09545 0.00000 0.00001 -0.00001 0.00000 2.09545 A16 2.09071 0.00000 0.00001 0.00000 0.00001 2.09072 A17 2.09671 0.00000 -0.00001 0.00000 -0.00001 2.09671 A18 2.09576 0.00000 0.00000 0.00000 -0.00001 2.09575 A19 2.09576 0.00000 -0.00001 0.00000 -0.00001 2.09575 A20 2.09882 0.00000 0.00001 -0.00001 0.00000 2.09882 A21 2.08860 0.00000 0.00000 0.00001 0.00001 2.08861 A22 2.10032 0.00000 0.00001 0.00000 0.00000 2.10032 A23 2.10158 -0.00001 -0.00003 0.00000 -0.00003 2.10155 A24 2.08127 0.00001 0.00002 0.00000 0.00003 2.08129 A25 2.07578 -0.00001 -0.00001 0.00000 -0.00001 2.07577 A26 2.12583 0.00000 0.00001 0.00000 0.00001 2.12584 A27 2.08153 0.00000 0.00000 0.00000 0.00000 2.08153 A28 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A29 2.09437 0.00000 -0.00001 0.00000 -0.00001 2.09436 A30 2.08951 0.00000 0.00000 0.00001 0.00001 2.08952 A31 2.09722 0.00000 0.00000 0.00000 0.00000 2.09722 A32 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A33 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A34 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A35 2.09534 0.00000 0.00000 0.00000 0.00000 2.09535 A36 2.09652 0.00000 0.00000 0.00000 0.00000 2.09652 A37 2.09775 0.00000 0.00000 0.00000 0.00000 2.09775 A38 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A39 2.08784 0.00000 0.00000 0.00000 0.00000 2.08783 A40 2.09924 0.00000 0.00000 0.00000 -0.00001 2.09923 A41 2.09653 0.00000 0.00000 0.00000 0.00000 2.09653 A42 2.08739 0.00000 0.00000 0.00000 0.00000 2.08739 A43 2.06516 0.00001 0.00004 -0.00001 0.00003 2.06519 A44 2.13177 -0.00001 -0.00004 0.00001 -0.00003 2.13174 A45 2.08603 0.00000 0.00000 0.00000 0.00000 2.08603 A46 2.09786 0.00000 0.00000 0.00000 -0.00001 2.09785 A47 2.08127 0.00000 0.00001 -0.00001 0.00000 2.08127 A48 2.10393 0.00000 -0.00001 0.00001 0.00001 2.10394 A49 2.09619 0.00000 0.00001 0.00000 0.00001 2.09620 A50 2.09029 0.00000 -0.00001 0.00000 -0.00001 2.09028 A51 2.09666 0.00000 0.00000 0.00000 0.00000 2.09666 A52 2.09335 0.00000 0.00000 0.00000 0.00000 2.09335 A53 2.09535 0.00000 -0.00001 -0.00001 -0.00001 2.09534 A54 2.09443 0.00000 0.00001 0.00000 0.00001 2.09445 A55 2.09562 0.00000 0.00000 0.00000 -0.00001 2.09561 A56 2.09737 0.00000 0.00001 0.00000 0.00001 2.09738 A57 2.09016 0.00000 -0.00001 0.00000 -0.00001 2.09016 A58 2.09727 0.00000 0.00000 0.00000 0.00000 2.09727 A59 2.09861 0.00000 0.00000 -0.00001 0.00000 2.09861 A60 2.08725 0.00000 -0.00001 0.00001 0.00000 2.08725 A61 2.11536 0.00001 0.00008 -0.00001 0.00008 2.11544 A62 2.05427 -0.00001 -0.00006 -0.00001 -0.00007 2.05420 A63 2.11237 0.00000 -0.00003 0.00001 -0.00002 2.11235 A64 1.96401 -0.00001 -0.00005 0.00002 -0.00003 1.96398 A65 2.20733 0.00000 0.00006 -0.00003 0.00003 2.20736 A66 2.11180 0.00000 -0.00001 0.00001 0.00000 2.11179 A67 2.02245 0.00001 -0.00002 0.00006 0.00004 2.02249 A68 1.87760 0.00000 -0.00001 0.00002 0.00001 1.87760 A69 1.90801 0.00000 0.00000 0.00002 0.00002 1.90803 A70 1.90744 0.00000 0.00003 0.00000 0.00003 1.90747 A71 1.94868 0.00000 -0.00001 0.00000 -0.00002 1.94867 A72 1.94803 0.00000 0.00000 -0.00002 -0.00002 1.94800 A73 1.87380 0.00000 0.00000 -0.00001 -0.00001 1.87379 A74 1.91815 0.00000 0.00000 0.00001 0.00001 1.91816 A75 1.93695 0.00000 -0.00001 0.00001 0.00000 1.93694 A76 1.93710 0.00000 0.00000 -0.00001 -0.00001 1.93709 A77 1.89058 0.00000 0.00000 0.00000 0.00000 1.89058 A78 1.89036 0.00000 0.00001 0.00000 0.00001 1.89037 A79 1.88937 0.00000 0.00000 0.00000 0.00000 1.88936 D1 2.89817 0.00000 -0.00017 -0.00014 -0.00031 2.89786 D2 -0.23446 0.00000 -0.00007 -0.00012 -0.00020 -0.23465 D3 -1.40515 0.00000 -0.00013 -0.00014 -0.00027 -1.40541 D4 1.74541 0.00000 -0.00003 -0.00013 -0.00016 1.74525 D5 0.83191 0.00000 -0.00013 -0.00014 -0.00027 0.83164 D6 -2.30071 0.00000 -0.00003 -0.00013 -0.00017 -2.30088 D7 -1.28105 0.00000 0.00001 -0.00006 -0.00005 -1.28110 D8 1.87064 0.00000 -0.00008 -0.00008 -0.00016 1.87048 D9 3.05488 0.00000 -0.00002 -0.00008 -0.00010 3.05478 D10 -0.07661 0.00000 -0.00011 -0.00010 -0.00021 -0.07682 D11 0.91295 0.00000 -0.00007 -0.00006 -0.00013 0.91282 D12 -2.21854 0.00000 -0.00016 -0.00007 -0.00024 -2.21878 D13 2.72656 0.00000 0.00007 0.00011 0.00017 2.72674 D14 -0.43777 0.00000 0.00012 0.00012 0.00024 -0.43752 D15 -1.59245 0.00000 0.00006 0.00012 0.00018 -1.59227 D16 1.52640 0.00000 0.00012 0.00013 0.00025 1.52665 D17 0.45693 0.00000 0.00012 0.00010 0.00022 0.45715 D18 -2.70740 0.00000 0.00017 0.00012 0.00029 -2.70711 D19 -1.15957 0.00000 -0.00006 0.00002 -0.00004 -1.15961 D20 2.03367 0.00000 0.00009 0.00007 0.00016 2.03383 D21 3.05674 0.00000 0.00000 0.00001 0.00001 3.05675 D22 -0.03321 0.00000 0.00016 0.00006 0.00022 -0.03299 D23 0.99410 0.00000 -0.00007 0.00003 -0.00003 0.99406 D24 -2.09585 0.00000 0.00009 0.00008 0.00017 -2.09568 D25 -3.12948 0.00000 0.00004 0.00003 0.00007 -3.12941 D26 0.01102 0.00000 0.00003 0.00002 0.00006 0.01108 D27 0.00335 0.00000 -0.00006 0.00002 -0.00004 0.00331 D28 -3.13934 0.00000 -0.00006 0.00001 -0.00005 -3.13939 D29 3.12989 0.00000 -0.00007 -0.00002 -0.00009 3.12980 D30 -0.00568 0.00000 -0.00008 0.00000 -0.00009 -0.00576 D31 -0.00271 0.00000 0.00003 -0.00001 0.00002 -0.00269 D32 -3.13828 0.00000 0.00002 0.00001 0.00002 -3.13825 D33 -0.00209 0.00000 0.00004 -0.00002 0.00002 -0.00206 D34 3.13910 0.00000 0.00003 0.00000 0.00003 3.13913 D35 3.14062 0.00000 0.00005 -0.00001 0.00003 3.14065 D36 -0.00138 0.00000 0.00003 0.00001 0.00004 -0.00134 D37 0.00015 0.00000 0.00001 0.00000 0.00001 0.00016 D38 3.14036 0.00000 -0.00003 0.00001 -0.00002 3.14034 D39 -3.14104 0.00000 0.00002 -0.00001 0.00001 -3.14103 D40 -0.00082 0.00000 -0.00002 -0.00001 -0.00003 -0.00085 D41 0.00050 0.00000 -0.00003 0.00001 -0.00003 0.00047 D42 3.13944 0.00000 -0.00001 -0.00001 -0.00002 3.13942 D43 -3.13971 0.00000 0.00000 0.00000 0.00001 -3.13970 D44 -0.00077 0.00000 0.00003 -0.00002 0.00001 -0.00076 D45 0.00080 0.00000 0.00001 -0.00001 0.00001 0.00081 D46 3.13643 0.00000 0.00003 -0.00002 0.00001 3.13644 D47 -3.13816 0.00000 -0.00001 0.00002 0.00001 -3.13815 D48 -0.00252 0.00000 0.00001 0.00000 0.00001 -0.00252 D49 -3.12610 0.00000 -0.00009 0.00000 -0.00009 -3.12619 D50 0.01427 0.00000 -0.00013 0.00000 -0.00013 0.01415 D51 0.00566 0.00000 0.00000 0.00001 0.00001 0.00567 D52 -3.13716 0.00000 -0.00004 0.00002 -0.00003 -3.13718 D53 3.12690 0.00000 0.00009 0.00000 0.00009 3.12699 D54 -0.00665 0.00000 0.00011 0.00001 0.00012 -0.00654 D55 -0.00456 0.00000 0.00000 -0.00002 -0.00002 -0.00458 D56 -3.13812 0.00000 0.00002 0.00000 0.00001 -3.13810 D57 -0.00351 0.00000 0.00001 -0.00001 0.00000 -0.00351 D58 3.13838 0.00000 0.00002 0.00001 0.00002 3.13840 D59 3.13930 0.00000 0.00004 -0.00001 0.00004 3.13934 D60 -0.00200 0.00000 0.00005 0.00000 0.00006 -0.00194 D61 0.00021 0.00000 -0.00001 0.00000 -0.00001 0.00020 D62 3.14138 0.00000 0.00002 0.00000 0.00001 3.14140 D63 3.14151 0.00000 -0.00002 -0.00001 -0.00003 3.14148 D64 -0.00051 0.00000 0.00001 -0.00001 -0.00001 -0.00051 D65 0.00088 0.00000 0.00000 0.00000 0.00000 0.00089 D66 3.13930 0.00000 -0.00002 0.00000 -0.00002 3.13927 D67 -3.14029 0.00000 -0.00002 0.00000 -0.00002 -3.14031 D68 -0.00187 0.00000 -0.00004 0.00000 -0.00005 -0.00192 D69 0.00132 0.00000 0.00000 0.00001 0.00001 0.00133 D70 3.13492 0.00000 -0.00002 0.00000 -0.00002 3.13490 D71 -3.13711 0.00000 0.00002 0.00001 0.00004 -3.13708 D72 -0.00352 0.00000 0.00001 0.00000 0.00001 -0.00351 D73 3.10944 0.00000 0.00004 0.00002 0.00006 3.10950 D74 -0.04946 0.00000 0.00003 0.00000 0.00003 -0.04943 D75 -0.01002 0.00000 -0.00002 0.00001 -0.00001 -0.01003 D76 3.11426 0.00000 -0.00003 -0.00002 -0.00004 3.11422 D77 -3.10672 0.00000 -0.00004 -0.00002 -0.00007 -3.10679 D78 0.04682 0.00000 -0.00003 -0.00003 -0.00007 0.04675 D79 0.01187 0.00000 0.00001 -0.00001 0.00000 0.01187 D80 -3.11777 0.00000 0.00002 -0.00002 0.00000 -3.11777 D81 0.00196 0.00000 0.00001 0.00000 0.00001 0.00197 D82 3.13296 0.00000 0.00000 -0.00001 0.00000 3.13296 D83 -3.12210 0.00000 0.00002 0.00002 0.00005 -3.12205 D84 0.00891 0.00000 0.00001 0.00002 0.00003 0.00894 D85 0.00433 0.00000 0.00000 -0.00001 -0.00001 0.00433 D86 3.13575 0.00000 -0.00001 0.00000 -0.00001 3.13574 D87 -3.12663 0.00000 0.00001 0.00000 0.00001 -3.12663 D88 0.00478 0.00000 0.00000 0.00001 0.00001 0.00479 D89 -0.00248 0.00000 0.00000 0.00001 0.00000 -0.00248 D90 3.13028 0.00000 -0.00001 0.00001 0.00000 3.13028 D91 -3.13390 0.00000 0.00000 0.00000 0.00000 -3.13390 D92 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00114 D93 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00565 D94 3.12406 0.00000 -0.00001 0.00001 0.00000 3.12406 D95 -3.13846 0.00000 0.00001 0.00000 0.00001 -3.13845 D96 -0.00874 0.00000 -0.00001 0.00001 0.00000 -0.00873 D97 -3.08215 0.00000 0.00002 0.00000 0.00002 -3.08213 D98 0.04826 0.00000 0.00006 0.00001 0.00007 0.04832 D99 0.00608 0.00000 -0.00014 -0.00005 -0.00020 0.00588 D100 3.13649 0.00000 -0.00010 -0.00004 -0.00014 3.13634 D101 -3.13786 0.00000 -0.00011 -0.00001 -0.00012 -3.13798 D102 0.01423 0.00000 -0.00015 -0.00002 -0.00017 0.01406 D103 3.14117 0.00000 0.00006 0.00030 0.00036 3.14153 D104 -1.02296 0.00000 0.00004 0.00032 0.00036 -1.02260 D105 1.02325 0.00000 0.00006 0.00032 0.00037 1.02362 D106 -3.14095 0.00000 0.00000 0.00003 0.00003 -3.14092 D107 -1.05015 0.00000 0.00000 0.00003 0.00003 -1.05012 D108 1.05162 0.00000 -0.00001 0.00003 0.00002 1.05164 D109 1.04880 0.00000 0.00001 -0.00001 0.00001 1.04880 D110 3.13959 0.00000 0.00001 0.00000 0.00000 3.13960 D111 -1.04182 0.00000 0.00000 -0.00001 -0.00001 -1.04183 D112 -1.04860 0.00000 0.00003 0.00002 0.00005 -1.04855 D113 1.04220 0.00000 0.00002 0.00003 0.00005 1.04225 D114 -3.13922 0.00000 0.00002 0.00002 0.00004 -3.13918 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000801 0.001800 YES RMS Displacement 0.000223 0.001200 YES Predicted change in Energy=-2.372020D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.837 -DE/DX = 0.0 ! ! R2 R(1,13) 1.8257 -DE/DX = 0.0 ! ! R3 R(1,24) 1.8322 -DE/DX = 0.0 ! ! R4 R(1,35) 1.7095 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4008 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3974 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3895 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0834 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3923 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0836 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3898 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0837 -DE/DX = 0.0 ! ! R13 R(6,7) 1.392 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0836 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0825 -DE/DX = 0.0 ! ! R16 R(13,14) 1.3998 -DE/DX = 0.0 ! ! R17 R(13,18) 1.3951 -DE/DX = 0.0 ! ! R18 R(14,15) 1.3889 -DE/DX = 0.0 ! ! R19 R(14,23) 1.083 -DE/DX = 0.0 ! ! R20 R(15,16) 1.3923 -DE/DX = 0.0 ! ! R21 R(15,22) 1.0834 -DE/DX = 0.0 ! ! R22 R(16,17) 1.3896 -DE/DX = 0.0 ! ! R23 R(16,21) 1.0835 -DE/DX = 0.0 ! ! R24 R(17,18) 1.3921 -DE/DX = 0.0 ! ! R25 R(17,20) 1.0834 -DE/DX = 0.0 ! ! R26 R(18,19) 1.0821 -DE/DX = 0.0 ! ! R27 R(24,25) 1.3954 -DE/DX = 0.0 ! ! R28 R(24,29) 1.3964 -DE/DX = 0.0 ! ! R29 R(25,26) 1.3896 -DE/DX = 0.0 ! ! R30 R(25,34) 1.0832 -DE/DX = 0.0 ! ! R31 R(26,27) 1.3915 -DE/DX = 0.0 ! ! R32 R(26,33) 1.0834 -DE/DX = 0.0 ! ! R33 R(27,28) 1.3912 -DE/DX = 0.0 ! ! R34 R(27,32) 1.0837 -DE/DX = 0.0 ! ! R35 R(28,29) 1.3907 -DE/DX = 0.0 ! ! R36 R(28,31) 1.0835 -DE/DX = 0.0 ! ! R37 R(29,30) 1.0828 -DE/DX = 0.0 ! ! R38 R(35,36) 1.4175 -DE/DX = 0.0 ! ! R39 R(35,46) 1.0785 -DE/DX = 0.0 ! ! R40 R(36,37) 1.3727 -DE/DX = 0.0 ! ! R41 R(36,45) 1.2327 -DE/DX = 0.0 ! ! R42 R(37,38) 1.4366 -DE/DX = 0.0 ! ! R43 R(38,39) 1.5153 -DE/DX = 0.0 ! ! R44 R(38,43) 1.0923 -DE/DX = 0.0 ! ! R45 R(38,44) 1.0925 -DE/DX = 0.0 ! ! R46 R(39,40) 1.0929 -DE/DX = 0.0 ! ! R47 R(39,41) 1.0919 -DE/DX = 0.0 ! ! R48 R(39,42) 1.092 -DE/DX = 0.0 ! ! A1 A(2,1,13) 106.1326 -DE/DX = 0.0 ! ! A2 A(2,1,24) 104.7087 -DE/DX = 0.0 ! ! A3 A(2,1,35) 117.5074 -DE/DX = 0.0 ! ! A4 A(13,1,24) 107.3989 -DE/DX = 0.0 ! ! A5 A(13,1,35) 106.0664 -DE/DX = 0.0 ! ! A6 A(24,1,35) 114.3903 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.0807 -DE/DX = 0.0 ! ! A8 A(1,2,7) 121.5257 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.3916 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.8925 -DE/DX = 0.0 ! ! A11 A(2,3,12) 119.4555 -DE/DX = 0.0 ! ! A12 A(4,3,12) 120.652 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.5086 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.431 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.0604 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.7891 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.1329 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.078 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.0784 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.2533 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.6681 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.3395 -DE/DX = 0.0 ! ! A23 A(2,7,8) 120.4117 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.2479 -DE/DX = 0.0 ! ! A25 A(1,13,14) 118.9337 -DE/DX = 0.0 ! ! A26 A(1,13,18) 121.801 -DE/DX = 0.0 ! ! A27 A(14,13,18) 119.2629 -DE/DX = 0.0 ! ! A28 A(13,14,15) 120.2812 -DE/DX = 0.0 ! ! A29 A(13,14,23) 119.9988 -DE/DX = 0.0 ! ! A30 A(15,14,23) 119.7199 -DE/DX = 0.0 ! ! A31 A(14,15,16) 120.1618 -DE/DX = 0.0 ! ! A32 A(14,15,22) 119.6748 -DE/DX = 0.0 ! ! A33 A(16,15,22) 120.1634 -DE/DX = 0.0 ! ! A34 A(15,16,17) 119.8238 -DE/DX = 0.0 ! ! A35 A(15,16,21) 120.0543 -DE/DX = 0.0 ! ! A36 A(17,16,21) 120.1218 -DE/DX = 0.0 ! ! A37 A(16,17,18) 120.192 -DE/DX = 0.0 ! ! A38 A(16,17,20) 120.1834 -DE/DX = 0.0 ! ! A39 A(18,17,20) 119.6243 -DE/DX = 0.0 ! ! A40 A(13,18,17) 120.2775 -DE/DX = 0.0 ! ! A41 A(13,18,19) 120.1224 -DE/DX = 0.0 ! ! A42 A(17,18,19) 119.5985 -DE/DX = 0.0 ! ! A43 A(1,24,25) 118.3249 -DE/DX = 0.0 ! ! A44 A(1,24,29) 122.1415 -DE/DX = 0.0 ! ! A45 A(25,24,29) 119.5209 -DE/DX = 0.0 ! ! A46 A(24,25,26) 120.1984 -DE/DX = 0.0 ! ! A47 A(24,25,34) 119.2478 -DE/DX = 0.0 ! ! A48 A(26,25,34) 120.5463 -DE/DX = 0.0 ! ! A49 A(25,26,27) 120.1027 -DE/DX = 0.0 ! ! A50 A(25,26,33) 119.7646 -DE/DX = 0.0 ! ! A51 A(27,26,33) 120.1299 -DE/DX = 0.0 ! ! A52 A(26,27,28) 119.9402 -DE/DX = 0.0 ! ! A53 A(26,27,32) 120.0549 -DE/DX = 0.0 ! ! A54 A(28,27,32) 120.0023 -DE/DX = 0.0 ! ! A55 A(27,28,29) 120.0699 -DE/DX = 0.0 ! ! A56 A(27,28,31) 120.1705 -DE/DX = 0.0 ! ! A57 A(29,28,31) 119.7576 -DE/DX = 0.0 ! ! A58 A(24,29,28) 120.1644 -DE/DX = 0.0 ! ! A59 A(24,29,30) 120.2416 -DE/DX = 0.0 ! ! A60 A(28,29,30) 119.5904 -DE/DX = 0.0 ! ! A61 A(1,35,36) 121.2013 -DE/DX = 0.0 ! ! A62 A(1,35,46) 117.7012 -DE/DX = 0.0 ! ! A63 A(36,35,46) 121.03 -DE/DX = 0.0 ! ! A64 A(35,36,37) 112.5294 -DE/DX = 0.0 ! ! A65 A(35,36,45) 126.4705 -DE/DX = 0.0 ! ! A66 A(37,36,45) 120.997 -DE/DX = 0.0 ! ! A67 A(36,37,38) 115.8776 -DE/DX = 0.0 ! ! A68 A(37,38,39) 107.5783 -DE/DX = 0.0 ! ! A69 A(37,38,43) 109.321 -DE/DX = 0.0 ! ! A70 A(37,38,44) 109.2884 -DE/DX = 0.0 ! ! A71 A(39,38,43) 111.6513 -DE/DX = 0.0 ! ! A72 A(39,38,44) 111.6137 -DE/DX = 0.0 ! ! A73 A(43,38,44) 107.3609 -DE/DX = 0.0 ! ! A74 A(38,39,40) 109.9018 -DE/DX = 0.0 ! ! A75 A(38,39,41) 110.9789 -DE/DX = 0.0 ! ! A76 A(38,39,42) 110.9875 -DE/DX = 0.0 ! ! A77 A(40,39,41) 108.3222 -DE/DX = 0.0 ! ! A78 A(40,39,42) 108.3097 -DE/DX = 0.0 ! ! A79 A(41,39,42) 108.2528 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 166.053 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) -13.4333 -DE/DX = 0.0 ! ! D3 D(24,1,2,3) -80.5089 -DE/DX = 0.0 ! ! D4 D(24,1,2,7) 100.0047 -DE/DX = 0.0 ! ! D5 D(35,1,2,3) 47.6652 -DE/DX = 0.0 ! ! D6 D(35,1,2,7) -131.8211 -DE/DX = 0.0 ! ! D7 D(2,1,13,14) -73.3988 -DE/DX = 0.0 ! ! D8 D(2,1,13,18) 107.1798 -DE/DX = 0.0 ! ! D9 D(24,1,13,14) 175.032 -DE/DX = 0.0 ! ! D10 D(24,1,13,18) -4.3894 -DE/DX = 0.0 ! ! D11 D(35,1,13,14) 52.3084 -DE/DX = 0.0 ! ! D12 D(35,1,13,18) -127.1131 -DE/DX = 0.0 ! ! D13 D(2,1,24,25) 156.2206 -DE/DX = 0.0 ! ! D14 D(2,1,24,29) -25.0823 -DE/DX = 0.0 ! ! D15 D(13,1,24,25) -91.2406 -DE/DX = 0.0 ! ! D16 D(13,1,24,29) 87.4565 -DE/DX = 0.0 ! ! D17 D(35,1,24,25) 26.1802 -DE/DX = 0.0 ! ! D18 D(35,1,24,29) -155.1227 -DE/DX = 0.0 ! ! D19 D(2,1,35,36) -66.4385 -DE/DX = 0.0 ! ! D20 D(2,1,35,46) 116.5206 -DE/DX = 0.0 ! ! D21 D(13,1,35,36) 175.1384 -DE/DX = 0.0 ! ! D22 D(13,1,35,46) -1.9026 -DE/DX = 0.0 ! ! D23 D(24,1,35,36) 56.9577 -DE/DX = 0.0 ! ! D24 D(24,1,35,46) -120.0832 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) -179.3057 -DE/DX = 0.0 ! ! D26 D(1,2,3,12) 0.6315 -DE/DX = 0.0 ! ! D27 D(7,2,3,4) 0.1918 -DE/DX = 0.0 ! ! D28 D(7,2,3,12) -179.871 -DE/DX = 0.0 ! ! D29 D(1,2,7,6) 179.3294 -DE/DX = 0.0 ! ! D30 D(1,2,7,8) -0.3252 -DE/DX = 0.0 ! ! D31 D(3,2,7,6) -0.1554 -DE/DX = 0.0 ! ! D32 D(3,2,7,8) -179.81 -DE/DX = 0.0 ! ! D33 D(2,3,4,5) -0.1195 -DE/DX = 0.0 ! ! D34 D(2,3,4,11) 179.8573 -DE/DX = 0.0 ! ! D35 D(12,3,4,5) 179.944 -DE/DX = 0.0 ! ! D36 D(12,3,4,11) -0.0791 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 0.0086 -DE/DX = 0.0 ! ! D38 D(3,4,5,10) 179.9295 -DE/DX = 0.0 ! ! D39 D(11,4,5,6) -179.9681 -DE/DX = 0.0 ! ! D40 D(11,4,5,10) -0.0472 -DE/DX = 0.0 ! ! D41 D(4,5,6,7) 0.0287 -DE/DX = 0.0 ! ! D42 D(4,5,6,9) 179.8766 -DE/DX = 0.0 ! ! D43 D(10,5,6,7) -179.8922 -DE/DX = 0.0 ! ! D44 D(10,5,6,9) -0.0443 -DE/DX = 0.0 ! ! D45 D(5,6,7,2) 0.0456 -DE/DX = 0.0 ! ! D46 D(5,6,7,8) 179.7042 -DE/DX = 0.0 ! ! D47 D(9,6,7,2) -179.8032 -DE/DX = 0.0 ! ! D48 D(9,6,7,8) -0.1446 -DE/DX = 0.0 ! ! D49 D(1,13,14,15) -179.1122 -DE/DX = 0.0 ! ! D50 D(1,13,14,23) 0.8177 -DE/DX = 0.0 ! ! D51 D(18,13,14,15) 0.3241 -DE/DX = 0.0 ! ! D52 D(18,13,14,23) -179.7459 -DE/DX = 0.0 ! ! D53 D(1,13,18,17) 179.1582 -DE/DX = 0.0 ! ! D54 D(1,13,18,19) -0.3812 -DE/DX = 0.0 ! ! D55 D(14,13,18,17) -0.2614 -DE/DX = 0.0 ! ! D56 D(14,13,18,19) -179.8008 -DE/DX = 0.0 ! ! D57 D(13,14,15,16) -0.2011 -DE/DX = 0.0 ! ! D58 D(13,14,15,22) 179.8158 -DE/DX = 0.0 ! ! D59 D(23,14,15,16) 179.8688 -DE/DX = 0.0 ! ! D60 D(23,14,15,22) -0.1143 -DE/DX = 0.0 ! ! D61 D(14,15,16,17) 0.0122 -DE/DX = 0.0 ! ! D62 D(14,15,16,21) 179.988 -DE/DX = 0.0 ! ! D63 D(22,15,16,17) 179.9952 -DE/DX = 0.0 ! ! D64 D(22,15,16,21) -0.029 -DE/DX = 0.0 ! ! D65 D(15,16,17,18) 0.0506 -DE/DX = 0.0 ! ! D66 D(15,16,17,20) 179.8685 -DE/DX = 0.0 ! ! D67 D(21,16,17,18) -179.9251 -DE/DX = 0.0 ! ! D68 D(21,16,17,20) -0.1072 -DE/DX = 0.0 ! ! D69 D(16,17,18,13) 0.0757 -DE/DX = 0.0 ! ! D70 D(16,17,18,19) 179.6175 -DE/DX = 0.0 ! ! D71 D(20,17,18,13) -179.7432 -DE/DX = 0.0 ! ! D72 D(20,17,18,19) -0.2014 -DE/DX = 0.0 ! ! D73 D(1,24,25,26) 178.158 -DE/DX = 0.0 ! ! D74 D(1,24,25,34) -2.8339 -DE/DX = 0.0 ! ! D75 D(29,24,25,26) -0.5742 -DE/DX = 0.0 ! ! D76 D(29,24,25,34) 178.4339 -DE/DX = 0.0 ! ! D77 D(1,24,29,28) -178.0019 -DE/DX = 0.0 ! ! D78 D(1,24,29,30) 2.6827 -DE/DX = 0.0 ! ! D79 D(25,24,29,28) 0.6801 -DE/DX = 0.0 ! ! D80 D(25,24,29,30) -178.6353 -DE/DX = 0.0 ! ! D81 D(24,25,26,27) 0.1121 -DE/DX = 0.0 ! ! D82 D(24,25,26,33) 179.5055 -DE/DX = 0.0 ! ! D83 D(34,25,26,27) -178.883 -DE/DX = 0.0 ! ! D84 D(34,25,26,33) 0.5104 -DE/DX = 0.0 ! ! D85 D(25,26,27,28) 0.2483 -DE/DX = 0.0 ! ! D86 D(25,26,27,32) 179.6651 -DE/DX = 0.0 ! ! D87 D(33,26,27,28) -179.1429 -DE/DX = 0.0 ! ! D88 D(33,26,27,32) 0.2739 -DE/DX = 0.0 ! ! D89 D(26,27,28,29) -0.1422 -DE/DX = 0.0 ! ! D90 D(26,27,28,31) 179.352 -DE/DX = 0.0 ! ! D91 D(32,27,28,29) -179.5592 -DE/DX = 0.0 ! ! D92 D(32,27,28,31) -0.0651 -DE/DX = 0.0 ! ! D93 D(27,28,29,24) -0.3241 -DE/DX = 0.0 ! ! D94 D(27,28,29,30) 178.9957 -DE/DX = 0.0 ! ! D95 D(31,28,29,24) -179.8204 -DE/DX = 0.0 ! ! D96 D(31,28,29,30) -0.5005 -DE/DX = 0.0 ! ! D97 D(1,35,36,37) -176.5942 -DE/DX = 0.0 ! ! D98 D(1,35,36,45) 2.7649 -DE/DX = 0.0 ! ! D99 D(46,35,36,37) 0.3483 -DE/DX = 0.0 ! ! D100 D(46,35,36,45) 179.7074 -DE/DX = 0.0 ! ! D101 D(35,36,37,38) -179.786 -DE/DX = 0.0 ! ! D102 D(45,36,37,38) 0.8153 -DE/DX = 0.0 ! ! D103 D(36,37,38,39) 179.976 -DE/DX = 0.0 ! ! D104 D(36,37,38,43) -58.6112 -DE/DX = 0.0 ! ! D105 D(36,37,38,44) 58.6278 -DE/DX = 0.0 ! ! D106 D(37,38,39,40) -179.9631 -DE/DX = 0.0 ! ! D107 D(37,38,39,41) -60.1693 -DE/DX = 0.0 ! ! D108 D(37,38,39,42) 60.2532 -DE/DX = 0.0 ! ! D109 D(43,38,39,40) 60.0917 -DE/DX = 0.0 ! ! D110 D(43,38,39,41) 179.8855 -DE/DX = 0.0 ! ! D111 D(43,38,39,42) -59.6919 -DE/DX = 0.0 ! ! D112 D(44,38,39,40) -60.0804 -DE/DX = 0.0 ! ! D113 D(44,38,39,41) 59.7134 -DE/DX = 0.0 ! ! D114 D(44,38,39,42) -179.864 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.039913 -0.168784 0.057995 2 6 0 -0.017278 0.029233 1.883409 3 6 0 0.855803 -0.725048 2.677749 4 6 0 0.817006 -0.599273 4.060989 5 6 0 -0.082641 0.273975 4.666351 6 6 0 -0.949066 1.025942 3.881945 7 6 0 -0.917434 0.905529 2.495479 8 1 0 -1.601627 1.494102 1.897713 9 1 0 -1.653700 1.706444 4.345305 10 1 0 -0.108471 0.366433 5.745837 11 1 0 1.494196 -1.188087 4.668390 12 1 0 1.555513 -1.403158 2.204221 13 6 0 -1.476033 0.619197 -0.585484 14 6 0 -2.704324 -0.027319 -0.404838 15 6 0 -3.872670 0.537986 -0.899163 16 6 0 -3.829770 1.754744 -1.574586 17 6 0 -2.613950 2.403265 -1.753642 18 6 0 -1.440477 1.839360 -1.260849 19 1 0 -0.498115 2.349614 -1.411142 20 1 0 -2.573549 3.349233 -2.280165 21 1 0 -4.742307 2.194104 -1.959689 22 1 0 -4.817614 0.027649 -0.756377 23 1 0 -2.746251 -0.973017 0.121306 24 6 0 1.460299 0.857540 -0.477004 25 6 0 2.082149 0.548037 -1.687282 26 6 0 3.138320 1.324171 -2.149013 27 6 0 3.582070 2.412813 -1.404516 28 6 0 2.970654 2.721428 -0.193577 29 6 0 1.914907 1.944958 0.271813 30 1 0 1.455395 2.182274 1.223088 31 1 0 3.320008 3.561935 0.394218 32 1 0 4.409312 3.014299 -1.762676 33 1 0 3.621274 1.072734 -3.085706 34 1 0 1.742652 -0.311639 -2.252074 35 6 0 0.045797 -1.761283 -0.563662 36 6 0 1.142977 -2.631463 -0.343601 37 8 0 0.994229 -3.837343 -0.982348 38 6 0 2.065286 -4.777958 -0.803479 39 6 0 1.709797 -6.029419 -1.580338 40 1 0 2.502240 -6.773825 -1.469420 41 1 0 0.776966 -6.464171 -1.215614 42 1 0 1.592011 -5.809577 -2.643430 43 1 0 2.998489 -4.334802 -1.158312 44 1 0 2.187968 -4.986848 0.261775 45 8 0 2.149674 -2.386829 0.324348 46 1 0 -0.792175 -2.065681 -1.170478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.837013 0.000000 3 C 2.799682 1.400781 0.000000 4 C 4.100385 2.415141 1.389488 0.000000 5 C 4.631199 2.794448 2.415215 1.392261 0.000000 6 C 4.126505 2.419877 2.788119 2.406739 1.389763 7 C 2.830546 1.397428 2.415859 2.779125 2.410068 8 H 2.973955 2.157824 3.401771 3.861576 3.385467 9 H 4.976527 3.398800 3.871756 3.391394 2.150178 10 H 5.714895 3.878192 3.396221 2.151234 1.083746 11 H 4.940613 3.394487 2.141168 1.083615 2.150358 12 H 2.902932 2.151357 1.083353 2.153882 3.399765 13 C 1.825670 2.927705 4.230029 5.322820 5.444492 14 C 2.786585 3.529799 4.760638 5.715812 5.716726 15 C 4.089496 4.781797 6.062014 6.920226 6.738618 16 C 4.619494 5.428647 6.796052 7.674218 7.428523 17 C 4.115878 5.060323 6.439159 7.388954 7.222030 18 C 2.821976 3.897231 5.230837 6.274163 6.279001 19 H 2.964821 4.058255 5.292039 6.353715 6.435590 20 H 4.967254 5.906967 7.276066 8.203463 7.994744 21 H 5.702974 6.463897 7.833653 8.657799 8.324890 22 H 4.929234 5.478293 6.674386 7.439690 7.203237 23 H 2.900604 3.399530 4.423989 5.325184 5.413616 24 C 1.832229 2.905319 3.580848 4.809315 5.401418 25 C 2.780387 4.174516 4.709370 5.996626 6.717893 26 C 4.086554 5.281580 5.718987 6.903061 7.610958 27 C 4.620656 5.426529 5.826114 6.825686 7.406765 28 C 4.123816 4.526535 4.959366 5.810902 6.239514 29 C 2.833589 3.162370 3.746887 4.694289 5.108263 30 H 2.981360 2.690794 3.305763 4.024702 4.226490 31 H 4.978989 5.082828 5.446562 6.084889 6.374937 32 H 5.704254 6.465234 6.806432 7.738064 8.307792 33 H 4.924467 6.246604 6.640578 7.857148 8.628522 34 H 2.873351 4.507302 5.025989 6.387043 7.179084 35 C 1.709546 3.032834 3.498091 4.830366 5.613538 36 C 2.728153 3.658562 3.584055 4.861735 5.919741 37 O 3.930822 4.917939 4.806439 5.995978 7.068974 38 C 5.107716 5.887744 5.477945 6.533197 7.749494 39 C 6.310284 7.189409 6.855433 7.880871 9.053548 40 H 7.212671 7.991936 7.516480 8.458755 9.695400 41 H 6.465078 7.238720 6.935563 7.889308 8.985491 42 H 6.444009 7.561335 7.396579 8.526261 9.656446 43 H 5.252455 6.114877 5.686545 6.778949 8.041199 44 H 5.279149 5.714358 5.076863 5.963588 7.227186 45 O 3.072745 3.600515 3.158182 4.351304 5.560225 46 H 2.408264 3.783564 4.395678 5.666398 6.328191 6 7 8 9 10 6 C 0.000000 7 C 1.392044 0.000000 8 H 2.140603 1.082526 0.000000 9 H 1.083648 2.146021 2.457337 0.000000 10 H 2.148406 3.392620 4.278926 2.478881 0.000000 11 H 3.389683 3.862735 4.945190 4.288582 2.479106 12 H 3.871459 3.395634 4.295997 4.955088 4.294570 13 C 4.516753 3.144257 2.635812 5.052361 6.482264 14 C 4.750452 3.531999 2.971936 5.164649 6.687622 15 C 5.625349 4.515761 3.727507 5.813223 7.639021 16 C 6.213158 5.076248 4.133935 6.307354 8.328509 17 C 6.035619 4.814189 3.896636 6.213276 8.165066 18 C 5.229863 3.905844 3.181461 5.611782 7.282679 19 H 5.474690 4.186036 3.591401 5.906414 7.436880 20 H 6.782936 5.614373 4.673415 6.887796 8.910130 21 H 7.062433 6.011539 5.023289 7.037773 9.175399 22 H 6.121787 5.153313 4.420096 6.233446 8.035520 23 H 4.622565 3.536976 3.248456 5.120092 6.355104 24 C 4.983356 3.806780 3.926816 5.802783 6.436302 25 C 6.358690 5.159534 5.226608 7.189615 7.751326 26 C 7.291647 6.180267 6.234738 8.079959 8.589969 27 C 7.099386 6.142264 6.214456 7.808501 8.302730 28 C 5.903283 5.064162 5.175478 6.558680 7.092507 29 C 4.698935 3.747968 3.900363 5.420810 6.045721 30 H 3.766703 2.979828 3.205321 4.431830 5.118419 31 H 6.067989 5.424731 5.546072 6.617529 7.113756 32 H 8.032902 7.138138 7.200057 8.705057 9.154197 33 H 8.332968 7.195656 7.231232 9.134925 9.612805 34 H 6.830861 5.576452 5.627223 7.689816 8.237295 35 C 5.340580 4.171097 4.401126 6.245909 6.660387 36 C 5.967286 4.981565 5.438440 6.973139 6.901794 37 O 7.147677 6.184220 6.592233 8.131973 8.009754 38 C 8.045171 7.216770 7.751221 9.076800 8.607179 39 C 9.310435 8.462159 8.925566 10.308730 9.893728 40 H 10.069011 9.294465 9.825372 11.090438 10.481366 41 H 9.223128 8.423520 8.870436 10.177961 9.793006 42 H 9.785801 8.820337 9.174150 10.764182 10.555309 43 H 8.350147 7.493044 8.029725 9.403686 8.911907 44 H 7.687670 7.025174 7.683752 8.731196 8.000387 45 O 5.822860 4.996057 5.622221 6.883940 6.486310 46 H 5.925346 4.720490 4.768760 6.737582 7.363291 11 12 13 14 15 11 H 0.000000 12 H 2.474296 0.000000 13 C 6.300137 4.589406 0.000000 14 C 6.686747 5.181344 1.399755 0.000000 15 C 7.923396 6.547076 2.418441 1.388870 0.000000 16 C 8.716628 7.297465 2.794256 2.410537 1.392314 17 C 8.427168 6.894778 2.417095 2.781219 2.407026 18 C 7.275549 5.612182 1.395056 2.411339 2.782077 19 H 7.310631 5.601030 2.152296 3.395558 3.864161 20 H 9.242090 7.729430 3.395524 3.864590 3.390868 21 H 9.708996 8.363073 3.877798 3.392000 2.150282 22 H 8.411007 7.171408 3.397836 2.143034 1.083398 23 H 6.221222 4.798825 2.155957 1.083019 2.143200 24 C 5.537221 3.508389 2.947987 4.258200 5.359188 25 C 6.614709 4.385009 3.725545 4.988589 6.006754 26 C 7.449266 5.375337 4.922790 6.245411 7.164788 27 C 7.362465 5.629525 5.428838 6.817063 7.703474 28 C 6.411158 4.976371 4.934166 6.309169 7.217780 29 C 5.415058 3.882428 3.740465 5.068040 6.070157 30 H 4.819848 3.718597 3.782515 4.983543 5.966231 31 H 6.645663 5.571508 5.711526 7.057889 7.908964 32 H 8.216845 6.587440 6.462165 7.854869 8.687289 33 H 8.352351 6.195219 5.695555 6.957756 7.824712 34 H 6.980166 4.591841 3.742180 4.823765 5.838156 35 C 5.459009 3.173118 2.825443 3.254999 4.555610 36 C 5.227499 2.858378 4.181449 4.646185 5.959091 37 O 6.260940 4.049015 5.110816 5.341263 6.545008 38 C 6.569222 4.549221 6.458927 6.743638 7.970429 39 C 7.907691 5.979045 7.439310 7.542643 8.646314 40 H 8.359984 6.575409 8.441846 8.588189 9.717368 41 H 7.935552 6.157538 7.459703 7.362731 8.411270 42 H 8.650459 6.551152 7.414659 7.543493 8.555510 43 H 6.790815 4.688640 6.700118 7.186390 8.427576 44 H 5.859195 4.125038 6.750592 6.998273 8.282687 45 O 4.553826 2.203307 4.796847 5.446126 6.805891 46 H 6.331670 4.164034 2.831687 2.897833 4.042542 16 17 18 19 20 16 C 0.000000 17 C 1.389553 0.000000 18 C 2.411288 1.392075 0.000000 19 H 3.388289 2.144048 1.082124 0.000000 20 H 2.149029 1.083380 2.145361 2.462086 0.000000 21 H 1.083544 2.148513 3.393568 4.282319 2.478011 22 H 2.151316 3.390313 3.865468 4.947556 4.288435 23 H 3.389800 3.864223 3.394829 4.294460 4.947599 24 C 5.476723 4.540769 3.161153 2.633303 5.072657 25 C 6.034867 5.049715 3.776010 3.159065 5.465687 26 C 7.004972 5.865950 4.692508 3.849629 6.061644 27 C 7.442939 6.205856 5.057219 4.080680 6.287709 28 C 7.006242 5.807137 4.623331 3.695006 5.957028 29 C 6.037109 4.982275 3.690367 2.969640 5.350778 30 H 5.995226 5.046715 3.830615 3.283805 5.465068 31 H 7.632918 6.416204 5.326230 4.393985 6.475460 32 H 8.336925 7.049798 5.987682 4.964697 7.010016 33 H 7.633261 6.513273 5.434992 4.626441 6.648848 34 H 5.981706 5.157434 3.967573 3.579172 5.659714 35 C 5.329581 5.082694 3.957236 4.232439 5.993724 36 C 6.744060 6.438261 5.244410 5.352005 7.302847 37 O 7.408991 7.249761 6.183067 6.378823 8.127745 38 C 8.833034 8.623690 7.502564 7.598852 9.473680 39 C 9.554058 9.478132 8.481980 8.666700 10.334211 40 H 10.622707 10.510717 9.474992 9.604304 11.353292 41 H 9.428756 9.508902 8.594634 8.907686 10.424112 42 H 9.367875 9.269984 8.343485 8.512318 10.068150 43 H 9.158656 8.789507 7.604946 7.547952 9.557748 44 H 9.221413 9.040691 7.879157 7.989829 9.930949 45 O 7.517468 7.067896 5.767383 5.697070 7.873673 46 H 4.897544 4.861114 3.959522 4.431616 5.807408 21 22 23 24 25 21 H 0.000000 22 H 2.479347 0.000000 23 H 4.283158 2.462154 0.000000 24 C 6.515910 6.338688 4.626443 0.000000 25 C 7.025450 6.981698 5.375690 1.395443 0.000000 26 C 7.930757 8.180298 6.712644 2.414355 1.389632 27 C 8.345736 8.755786 7.337549 2.789456 2.409795 28 C 7.930132 8.260164 6.814035 2.415694 2.782845 29 C 7.025680 7.075315 5.501238 1.396378 2.411931 30 H 6.967189 6.921801 5.368763 2.155286 3.396145 31 H 8.509569 8.946280 7.578902 3.395776 3.866331 32 H 9.190411 9.750327 8.405364 3.873142 3.391728 33 H 8.513218 8.816621 7.417237 3.394325 2.144715 34 H 6.958372 6.737159 5.120606 2.144196 1.083186 35 C 6.365526 5.185574 2.980952 2.977678 3.277532 36 C 7.780386 6.539870 4.253548 3.505943 3.577254 37 O 8.381014 6.983319 4.838761 4.744947 4.572971 38 C 9.812736 8.394664 6.203522 5.677274 5.398853 39 C 10.459440 8.942822 6.951198 6.979241 6.588855 40 H 11.538959 10.017422 7.982884 7.765840 7.337139 41 H 10.294744 8.582188 6.659819 7.390531 7.148220 42 H 10.229858 8.872286 7.060920 7.011505 6.447768 43 H 10.158186 8.960133 6.777983 5.458079 4.996159 44 H 10.223976 8.675251 6.362160 5.935670 5.868985 45 O 8.584939 7.452568 5.100016 3.412233 3.558743 46 H 5.862778 4.556058 2.584769 3.754967 3.919228 26 27 28 29 30 26 C 0.000000 27 C 1.391521 0.000000 28 C 2.409184 1.391204 0.000000 29 C 2.782537 2.410062 1.390717 0.000000 30 H 3.865183 3.388244 2.143277 1.082772 0.000000 31 H 3.392436 2.150489 1.083514 2.145671 2.463183 32 H 2.149700 1.083694 2.148856 3.391856 4.281667 33 H 1.083448 2.150290 3.392036 3.865927 4.948517 34 H 2.152763 3.394769 3.865863 3.389972 4.287059 35 C 4.647264 5.534921 5.365301 4.234125 4.553140 36 C 4.784135 5.702582 5.658300 4.681692 5.071902 37 O 5.709593 6.777876 6.895353 5.987952 6.427473 38 C 6.340177 7.373539 7.578421 6.810027 7.274872 39 C 7.512613 8.649139 8.949312 8.189213 8.680772 40 H 8.151318 9.250112 9.592029 8.910332 9.410483 41 H 8.191795 9.311560 9.499056 8.615150 9.009359 42 H 7.316138 8.550026 8.982232 8.290700 8.879094 43 H 5.746740 6.777278 7.121929 6.531063 7.108057 44 H 6.822319 7.712006 7.761280 6.937190 7.270289 45 O 4.567981 5.298801 5.199668 4.338462 4.708127 46 H 5.281801 6.264640 6.166818 5.049131 5.368972 31 32 33 34 35 31 H 0.000000 32 H 2.477636 0.000000 33 H 4.289143 2.478121 0.000000 34 H 4.949292 4.290973 2.478034 0.000000 35 C 6.322550 6.579064 5.213099 2.798485 0.000000 36 C 6.606211 6.675129 5.232798 3.063244 1.417548 37 O 7.877404 7.695239 5.952675 3.821377 2.320527 38 C 8.518370 8.193521 6.469951 4.706434 3.638155 39 C 9.923997 9.439781 7.507360 5.757196 4.692495 40 H 10.534221 9.976487 8.089073 6.553576 5.655093 41 H 10.468115 10.165364 8.269963 6.313513 4.803832 42 H 10.001926 9.304499 7.188862 5.513907 4.806755 43 H 8.054327 7.507660 5.774440 4.354226 3.961691 44 H 8.624428 8.546996 7.069550 5.326849 3.959105 45 O 6.063197 6.215611 5.075692 3.333171 2.367735 46 H 7.143416 7.294681 5.744240 3.266782 1.078463 36 37 38 39 40 36 C 0.000000 37 O 1.372687 0.000000 38 C 2.381088 1.436633 0.000000 39 C 3.660178 2.382189 1.515267 0.000000 40 H 4.502691 3.336804 2.148928 1.092890 0.000000 41 H 3.947660 2.646100 2.161698 1.091883 1.771123 42 H 3.948576 2.646931 2.161861 1.091957 1.771042 43 H 2.647271 2.072556 1.092320 2.170382 2.508363 44 H 2.646946 2.072249 1.092453 2.170018 2.507805 45 O 1.232656 2.268589 2.645111 4.133978 4.752645 46 H 2.179139 2.522978 3.956794 4.705217 5.754055 41 42 43 44 45 41 H 0.000000 42 H 1.769590 0.000000 43 H 3.077769 2.521650 0.000000 44 H 2.521128 3.077704 1.760328 0.000000 45 O 4.569522 4.564416 2.591016 2.601054 0.000000 46 H 4.670220 4.676610 4.417940 4.412008 3.315436 46 46 H 0.000000 Stoichiometry C22H21O2P Framework group C1[X(C22H21O2P)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.213570 0.034460 -0.198845 2 6 0 -0.691807 -1.651241 0.352804 3 6 0 0.268288 -2.463801 0.969370 4 6 0 -0.071220 -3.747018 1.380178 5 6 0 -1.361381 -4.233094 1.186258 6 6 0 -2.317668 -3.429470 0.577040 7 6 0 -1.985844 -2.142930 0.161716 8 1 0 -2.739898 -1.530282 -0.315701 9 1 0 -3.323574 -3.800904 0.420572 10 1 0 -1.619248 -5.235331 1.508020 11 1 0 0.677998 -4.370031 1.854256 12 1 0 1.271235 -2.082900 1.119925 13 6 0 -1.551720 0.606095 -1.301414 14 6 0 -1.654782 0.054356 -2.583707 15 6 0 -2.650745 0.481970 -3.452133 16 6 0 -3.556412 1.460254 -3.050553 17 6 0 -3.461622 2.008954 -1.777446 18 6 0 -2.464008 1.584027 -0.904476 19 1 0 -2.395204 2.022289 0.082532 20 1 0 -4.161937 2.772036 -1.459675 21 1 0 -4.332621 1.792714 -3.729550 22 1 0 -2.719632 0.050370 -4.443459 23 1 0 -0.955412 -0.708548 -2.902752 24 6 0 -0.280401 1.057366 1.319793 25 6 0 0.484090 2.223825 1.366565 26 6 0 0.433243 3.048545 2.483850 27 6 0 -0.379235 2.713033 3.562573 28 6 0 -1.137781 1.547444 3.524403 29 6 0 -1.086997 0.719236 2.408344 30 1 0 -1.667990 -0.194342 2.393609 31 1 0 -1.763648 1.277217 4.366585 32 1 0 -0.414158 3.353939 4.435736 33 1 0 1.035856 3.948367 2.516048 34 1 0 1.127665 2.468679 0.530413 35 6 0 1.235308 0.191400 -1.092527 36 6 0 2.495892 -0.071074 -0.499672 37 8 0 3.541167 0.181473 -1.352836 38 6 0 4.854556 -0.065474 -0.825638 39 6 0 5.854845 0.271122 -1.912909 40 1 0 6.870979 0.095529 -1.550902 41 1 0 5.693821 -0.348241 -2.797595 42 1 0 5.772545 1.318850 -2.209324 43 1 0 5.007121 0.546862 0.065951 44 1 0 4.929724 -1.111456 -0.519494 45 8 0 2.696419 -0.469841 0.649335 46 1 0 1.161649 0.544083 -2.109027 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2097276 0.1567885 0.1541797 ********************************************************************** 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) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -77.11372 -19.12594 -19.06131 -10.25944 -10.20460 Alpha occ. eigenvalues -- -10.20101 -10.19687 -10.19664 -10.19502 -10.19390 Alpha occ. eigenvalues -- -10.19312 -10.19303 -10.19251 -10.19031 -10.18852 Alpha occ. eigenvalues -- -10.18830 -10.18657 -10.18632 -10.18492 -10.18483 Alpha occ. eigenvalues -- -10.18390 -10.18056 -10.17853 -10.15000 -10.12870 Alpha occ. eigenvalues -- -6.60485 -4.76683 -4.76548 -4.76424 -1.06045 Alpha occ. eigenvalues -- -0.97179 -0.88481 -0.87392 -0.86858 -0.80430 Alpha occ. eigenvalues -- -0.77083 -0.76576 -0.76310 -0.75851 -0.75830 Alpha occ. eigenvalues -- -0.75752 -0.72096 -0.66441 -0.63057 -0.62299 Alpha occ. eigenvalues -- -0.62288 -0.61435 -0.61065 -0.60843 -0.57520 Alpha occ. eigenvalues -- -0.54120 -0.53842 -0.53305 -0.51235 -0.48478 Alpha occ. eigenvalues -- -0.47591 -0.47285 -0.46959 -0.46661 -0.46499 Alpha occ. eigenvalues -- -0.46415 -0.45482 -0.44451 -0.44115 -0.43637 Alpha occ. eigenvalues -- -0.43217 -0.42867 -0.42609 -0.40088 -0.39348 Alpha occ. eigenvalues -- -0.39025 -0.38462 -0.38166 -0.38065 -0.37962 Alpha occ. eigenvalues -- -0.36900 -0.36293 -0.35881 -0.35282 -0.34765 Alpha occ. eigenvalues -- -0.34572 -0.33901 -0.32564 -0.28142 -0.27966 Alpha occ. eigenvalues -- -0.27699 -0.27125 -0.26828 -0.26739 -0.26377 Alpha occ. eigenvalues -- -0.24372 -0.19511 Alpha virt. eigenvalues -- -0.04907 -0.04396 -0.04014 -0.03613 -0.02253 Alpha virt. eigenvalues -- -0.01871 -0.00819 0.00319 0.00517 0.01416 Alpha virt. eigenvalues -- 0.01981 0.02336 0.02470 0.02869 0.03038 Alpha virt. eigenvalues -- 0.03578 0.04090 0.04130 0.04622 0.04734 Alpha virt. eigenvalues -- 0.05277 0.05391 0.05699 0.05838 0.06362 Alpha virt. eigenvalues -- 0.06506 0.06680 0.07364 0.07735 0.08179 Alpha virt. eigenvalues -- 0.08639 0.08729 0.09206 0.09307 0.09483 Alpha virt. eigenvalues -- 0.09761 0.10236 0.10240 0.10606 0.10799 Alpha virt. eigenvalues -- 0.11239 0.11576 0.11749 0.11932 0.12405 Alpha virt. eigenvalues -- 0.12734 0.12801 0.13143 0.13377 0.13596 Alpha virt. eigenvalues -- 0.13770 0.14233 0.14582 0.14650 0.14843 Alpha virt. eigenvalues -- 0.15321 0.15465 0.15908 0.16213 0.16414 Alpha virt. eigenvalues -- 0.16547 0.16773 0.17027 0.17378 0.17379 Alpha virt. eigenvalues -- 0.17529 0.17718 0.17803 0.18380 0.18490 Alpha virt. eigenvalues -- 0.18806 0.19247 0.19623 0.19684 0.19909 Alpha virt. eigenvalues -- 0.20297 0.20353 0.20578 0.20938 0.21072 Alpha virt. eigenvalues -- 0.21259 0.21337 0.21553 0.21983 0.22098 Alpha virt. eigenvalues -- 0.22314 0.22416 0.22611 0.22856 0.23599 Alpha virt. eigenvalues -- 0.23674 0.23918 0.24292 0.24529 0.24650 Alpha virt. eigenvalues -- 0.24841 0.25129 0.25262 0.25431 0.25614 Alpha virt. eigenvalues -- 0.25957 0.26076 0.26334 0.26753 0.27085 Alpha virt. eigenvalues -- 0.27288 0.27411 0.27495 0.27953 0.28273 Alpha virt. eigenvalues -- 0.28383 0.28667 0.29225 0.29443 0.29835 Alpha virt. eigenvalues -- 0.29987 0.30296 0.30610 0.30842 0.31241 Alpha virt. eigenvalues -- 0.31418 0.31902 0.32241 0.32664 0.33028 Alpha virt. eigenvalues -- 0.33250 0.33578 0.34139 0.34549 0.34777 Alpha virt. eigenvalues -- 0.35166 0.35719 0.36473 0.36615 0.37464 Alpha virt. eigenvalues -- 0.37771 0.38409 0.38823 0.39198 0.40387 Alpha virt. eigenvalues -- 0.40695 0.41435 0.43061 0.43435 0.43722 Alpha virt. eigenvalues -- 0.45214 0.45389 0.46254 0.46791 0.47061 Alpha virt. eigenvalues -- 0.47785 0.48084 0.48827 0.49270 0.49398 Alpha virt. eigenvalues -- 0.50053 0.50223 0.50622 0.50861 0.50979 Alpha virt. eigenvalues -- 0.51082 0.51625 0.51872 0.52370 0.52455 Alpha virt. eigenvalues -- 0.52977 0.53539 0.53922 0.54059 0.54689 Alpha virt. eigenvalues -- 0.55041 0.55574 0.56292 0.56662 0.57156 Alpha virt. eigenvalues -- 0.57439 0.57690 0.58358 0.58519 0.59145 Alpha virt. eigenvalues -- 0.59301 0.59506 0.60258 0.60628 0.61260 Alpha virt. eigenvalues -- 0.61395 0.61964 0.62260 0.62879 0.63057 Alpha virt. eigenvalues -- 0.63421 0.63754 0.64022 0.64207 0.64502 Alpha virt. eigenvalues -- 0.64736 0.64979 0.65274 0.65587 0.65926 Alpha virt. eigenvalues -- 0.66287 0.66600 0.66967 0.67428 0.67600 Alpha virt. eigenvalues -- 0.67792 0.68512 0.69106 0.69421 0.69872 Alpha virt. eigenvalues -- 0.70024 0.70042 0.70230 0.70607 0.71044 Alpha virt. eigenvalues -- 0.71224 0.71629 0.72369 0.72921 0.72977 Alpha virt. eigenvalues -- 0.73404 0.73667 0.74135 0.74825 0.75196 Alpha virt. eigenvalues -- 0.75615 0.75852 0.76118 0.76574 0.76833 Alpha virt. eigenvalues -- 0.77082 0.77391 0.77549 0.77928 0.78267 Alpha virt. eigenvalues -- 0.78563 0.78893 0.79529 0.79665 0.80059 Alpha virt. eigenvalues -- 0.80149 0.80258 0.80714 0.81020 0.81189 Alpha virt. eigenvalues -- 0.81648 0.81965 0.82190 0.82696 0.83105 Alpha virt. eigenvalues -- 0.83164 0.83604 0.83818 0.84345 0.85193 Alpha virt. eigenvalues -- 0.85553 0.86021 0.86728 0.87443 0.88392 Alpha virt. eigenvalues -- 0.88656 0.89188 0.89847 0.90211 0.90705 Alpha virt. eigenvalues -- 0.91913 0.92176 0.92827 0.93410 0.94134 Alpha virt. eigenvalues -- 0.94670 0.95489 0.96169 0.96635 0.97515 Alpha virt. eigenvalues -- 0.98478 0.98958 0.99635 0.99890 1.00714 Alpha virt. eigenvalues -- 1.00844 1.01240 1.02072 1.02300 1.02407 Alpha virt. eigenvalues -- 1.03716 1.03779 1.05583 1.06591 1.07901 Alpha virt. eigenvalues -- 1.09220 1.09349 1.10930 1.11957 1.13551 Alpha virt. eigenvalues -- 1.13960 1.14702 1.15008 1.15927 1.16351 Alpha virt. eigenvalues -- 1.16723 1.17669 1.18448 1.19404 1.19568 Alpha virt. eigenvalues -- 1.19996 1.20839 1.21467 1.22149 1.22509 Alpha virt. eigenvalues -- 1.23025 1.23397 1.24300 1.24426 1.24874 Alpha virt. eigenvalues -- 1.25468 1.26062 1.26644 1.26909 1.27277 Alpha virt. eigenvalues -- 1.27748 1.28753 1.28931 1.29656 1.30002 Alpha virt. eigenvalues -- 1.30810 1.31770 1.32199 1.32981 1.33578 Alpha virt. eigenvalues -- 1.33891 1.34323 1.34795 1.35280 1.35854 Alpha virt. eigenvalues -- 1.36201 1.36575 1.37033 1.37522 1.37923 Alpha virt. eigenvalues -- 1.38421 1.38712 1.39162 1.39458 1.40110 Alpha virt. eigenvalues -- 1.41589 1.42832 1.44646 1.45349 1.45859 Alpha virt. eigenvalues -- 1.47173 1.47570 1.48661 1.48916 1.49878 Alpha virt. eigenvalues -- 1.50277 1.51994 1.53926 1.54623 1.55007 Alpha virt. eigenvalues -- 1.55908 1.56073 1.56225 1.56846 1.57057 Alpha virt. eigenvalues -- 1.57173 1.58613 1.58940 1.59230 1.60182 Alpha virt. eigenvalues -- 1.60313 1.60822 1.62348 1.63597 1.63959 Alpha virt. eigenvalues -- 1.64675 1.65521 1.66912 1.67426 1.68118 Alpha virt. eigenvalues -- 1.68212 1.70150 1.71538 1.72417 1.74005 Alpha virt. eigenvalues -- 1.74724 1.75356 1.75992 1.77259 1.78755 Alpha virt. eigenvalues -- 1.79323 1.79709 1.80074 1.80372 1.81282 Alpha virt. eigenvalues -- 1.81891 1.85881 1.86836 1.88080 1.89545 Alpha virt. eigenvalues -- 1.90780 1.91931 1.93447 1.93847 1.95549 Alpha virt. eigenvalues -- 1.97995 1.99714 2.00659 2.01216 2.04359 Alpha virt. eigenvalues -- 2.06454 2.08711 2.09774 2.10729 2.13794 Alpha virt. eigenvalues -- 2.14448 2.15286 2.15612 2.16162 2.19362 Alpha virt. eigenvalues -- 2.20138 2.20794 2.22146 2.23947 2.24285 Alpha virt. eigenvalues -- 2.25437 2.26869 2.28384 2.29003 2.31575 Alpha virt. eigenvalues -- 2.32242 2.32813 2.33526 2.34015 2.35836 Alpha virt. eigenvalues -- 2.36070 2.37201 2.37892 2.40294 2.41497 Alpha virt. eigenvalues -- 2.41603 2.43073 2.46177 2.47127 2.48746 Alpha virt. eigenvalues -- 2.49572 2.51017 2.51863 2.52910 2.56271 Alpha virt. eigenvalues -- 2.57950 2.58671 2.59131 2.61406 2.63358 Alpha virt. eigenvalues -- 2.65828 2.66381 2.66890 2.67065 2.68757 Alpha virt. eigenvalues -- 2.69349 2.69596 2.70821 2.70849 2.72200 Alpha virt. eigenvalues -- 2.72962 2.73994 2.74083 2.74195 2.75233 Alpha virt. eigenvalues -- 2.75416 2.76029 2.76504 2.76831 2.77295 Alpha virt. eigenvalues -- 2.78030 2.78897 2.79767 2.82774 2.83212 Alpha virt. eigenvalues -- 2.83292 2.83923 2.84125 2.84279 2.84830 Alpha virt. eigenvalues -- 2.85349 2.85656 2.86358 2.88358 2.88826 Alpha virt. eigenvalues -- 2.89459 2.90428 2.91201 2.92257 2.92993 Alpha virt. eigenvalues -- 2.93341 2.94776 2.95464 2.95968 2.96622 Alpha virt. eigenvalues -- 2.98223 2.99318 3.00882 3.01053 3.03454 Alpha virt. eigenvalues -- 3.04572 3.06174 3.10747 3.10983 3.11752 Alpha virt. eigenvalues -- 3.12296 3.12606 3.12900 3.13776 3.14477 Alpha virt. eigenvalues -- 3.15162 3.16273 3.17505 3.17965 3.19503 Alpha virt. eigenvalues -- 3.19930 3.20523 3.21746 3.22612 3.23967 Alpha virt. eigenvalues -- 3.24253 3.25325 3.26372 3.26479 3.27059 Alpha virt. eigenvalues -- 3.28601 3.28944 3.29464 3.29644 3.29916 Alpha virt. eigenvalues -- 3.30254 3.31297 3.31480 3.32271 3.32510 Alpha virt. eigenvalues -- 3.33201 3.33585 3.34082 3.34984 3.35500 Alpha virt. eigenvalues -- 3.36090 3.36850 3.37155 3.37614 3.39151 Alpha virt. eigenvalues -- 3.39698 3.40606 3.41504 3.42174 3.42759 Alpha virt. eigenvalues -- 3.43046 3.44102 3.45013 3.45557 3.46355 Alpha virt. eigenvalues -- 3.47810 3.48332 3.49875 3.50228 3.50852 Alpha virt. eigenvalues -- 3.51003 3.51891 3.52539 3.52871 3.53313 Alpha virt. eigenvalues -- 3.53646 3.54283 3.55580 3.56022 3.57313 Alpha virt. eigenvalues -- 3.57719 3.58009 3.58111 3.59175 3.59375 Alpha virt. eigenvalues -- 3.59863 3.60123 3.60751 3.61351 3.62071 Alpha virt. eigenvalues -- 3.62656 3.63448 3.63611 3.64453 3.64868 Alpha virt. eigenvalues -- 3.65913 3.67021 3.69502 3.69851 3.70176 Alpha virt. eigenvalues -- 3.70938 3.73109 3.73769 3.74254 3.74614 Alpha virt. eigenvalues -- 3.74742 3.75804 3.76398 3.76526 3.76981 Alpha virt. eigenvalues -- 3.77033 3.77435 3.77624 3.78888 3.80504 Alpha virt. eigenvalues -- 3.81764 3.84473 3.85211 3.86799 3.87214 Alpha virt. eigenvalues -- 3.87475 3.88364 3.88815 3.89752 3.90683 Alpha virt. eigenvalues -- 3.91514 3.92427 3.92772 3.93516 3.93715 Alpha virt. eigenvalues -- 3.94578 3.95274 3.96174 3.96457 3.97514 Alpha virt. eigenvalues -- 3.98374 3.98911 3.99491 3.99736 4.00953 Alpha virt. eigenvalues -- 4.04806 4.05407 4.06806 4.09158 4.10568 Alpha virt. eigenvalues -- 4.16306 4.21132 4.22729 4.24595 4.24960 Alpha virt. eigenvalues -- 4.25613 4.44508 4.47245 4.48123 4.51860 Alpha virt. eigenvalues -- 4.52143 4.52961 4.53349 4.58635 4.63146 Alpha virt. eigenvalues -- 4.64546 4.65424 4.79414 4.81700 4.82154 Alpha virt. eigenvalues -- 4.83106 4.83989 4.84336 5.09829 5.20638 Alpha virt. eigenvalues -- 5.27246 5.28008 5.28437 5.41924 5.50006 Alpha virt. eigenvalues -- 5.84638 6.14219 6.88454 6.97300 6.99128 Alpha virt. eigenvalues -- 7.05980 7.10439 7.15969 7.28476 7.34752 Alpha virt. eigenvalues -- 7.51676 7.56272 7.68821 14.47598 14.50032 Alpha virt. eigenvalues -- 14.52983 23.68666 23.69375 23.70767 23.93037 Alpha virt. eigenvalues -- 23.97524 23.98604 23.99147 23.99734 24.00210 Alpha virt. eigenvalues -- 24.00835 24.01288 24.05357 24.07239 24.07706 Alpha virt. eigenvalues -- 24.08532 24.09670 24.10304 24.11310 24.12125 Alpha virt. eigenvalues -- 24.12938 24.12968 24.16710 50.05677 50.09421 Alpha virt. eigenvalues -- 163.90826 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 23.774438 -0.994919 -0.340846 0.940017 -0.141080 -0.130923 2 C -0.994919 7.992364 -0.245214 -0.698124 -0.449479 -1.006988 3 C -0.340846 -0.245214 6.867090 -0.768282 -0.159134 0.671236 4 C 0.940017 -0.698124 -0.768282 7.421789 0.515598 -0.733493 5 C -0.141080 -0.449479 -0.159134 0.515598 5.333192 0.651732 6 C -0.130923 -1.006988 0.671236 -0.733493 0.651732 6.781848 7 C -2.512837 0.471723 -0.327814 -0.396908 -0.032923 -0.128060 8 H -0.048565 0.043689 -0.003519 -0.002682 0.010873 -0.104142 9 H 0.001027 0.017883 0.003105 0.010458 -0.062265 0.388277 10 H -0.000937 0.008676 0.005076 -0.046348 0.419481 -0.040565 11 H -0.000387 0.010341 -0.034221 0.416228 -0.066537 0.007213 12 H -0.022574 -0.019090 0.369114 -0.033627 0.021451 -0.004909 13 C -0.989985 -0.873865 0.088306 0.232315 -0.045029 -0.222277 14 C -0.852264 0.410006 -0.234757 -0.208948 0.050992 0.089882 15 C 0.151049 0.159075 0.028265 -0.011135 -0.009064 -0.050425 16 C -0.122977 -0.018094 -0.004187 -0.004294 0.002173 0.009827 17 C 0.885667 0.165523 -0.017721 0.004775 -0.002784 -0.016288 18 C -1.158064 0.387796 0.088646 -0.013171 -0.022001 -0.112539 19 H -0.071731 -0.012834 -0.000640 0.000609 -0.000202 -0.001285 20 H -0.001032 0.000197 -0.000029 -0.000004 0.000009 0.000208 21 H -0.000773 0.000385 -0.000017 0.000001 0.000003 -0.000056 22 H -0.002434 0.000808 -0.000211 0.000024 0.000006 -0.000406 23 H -0.030826 -0.007159 -0.000623 -0.000190 0.000041 0.004232 24 C -1.613852 -0.119569 0.201605 -0.314607 -0.006886 0.246160 25 C -0.273520 -0.097154 0.019811 0.051654 0.005310 -0.024234 26 C -0.226197 0.104914 -0.051019 -0.011813 -0.001176 0.005435 27 C -0.062441 -0.053139 0.017772 0.012072 0.000155 -0.004172 28 C 0.200718 -0.135560 -0.080084 0.040679 0.008732 -0.076560 29 C -1.199628 0.064228 0.141178 0.023390 0.016848 -0.037660 30 H -0.067078 -0.025304 0.016269 -0.009892 -0.000326 0.024275 31 H -0.000275 -0.002462 0.000439 -0.000089 0.000108 0.000362 32 H -0.001230 0.000065 0.000008 0.000007 0.000003 -0.000021 33 H -0.003566 -0.000096 0.000123 0.000002 -0.000001 0.000010 34 H -0.019273 0.004322 -0.001894 -0.000722 -0.000010 0.000305 35 C -3.081042 1.479406 -0.481287 -0.697773 0.028210 0.118142 36 C 1.261573 -1.097801 0.496075 0.541457 -0.015978 -0.078065 37 O -0.061766 -0.033914 0.007649 0.018223 0.001285 -0.001154 38 C 0.114797 -0.078533 0.022906 0.037352 0.001761 -0.003798 39 C -0.018302 0.007423 0.000911 -0.001825 -0.000281 0.000102 40 H 0.000035 0.000072 -0.000040 -0.000021 0.000000 0.000000 41 H 0.000323 0.000083 -0.000233 -0.000036 0.000000 0.000002 42 H -0.000094 -0.000041 0.000103 0.000009 0.000000 0.000000 43 H 0.006446 0.000921 -0.002657 -0.000345 0.000015 0.000039 44 H -0.012417 0.002697 0.002310 -0.001487 -0.000187 -0.000063 45 O 0.123785 -0.076578 -0.025242 0.022171 0.001921 -0.012293 46 H -0.063551 -0.038414 0.007108 0.000118 -0.000406 -0.000317 7 8 9 10 11 12 1 P -2.512837 -0.048565 0.001027 -0.000937 -0.000387 -0.022574 2 C 0.471723 0.043689 0.017883 0.008676 0.010341 -0.019090 3 C -0.327814 -0.003519 0.003105 0.005076 -0.034221 0.369114 4 C -0.396908 -0.002682 0.010458 -0.046348 0.416228 -0.033627 5 C -0.032923 0.010873 -0.062265 0.419481 -0.066537 0.021451 6 C -0.128060 -0.104142 0.388277 -0.040565 0.007213 -0.004909 7 C 7.750955 0.408053 -0.020510 -0.009070 0.004540 -0.006142 8 H 0.408053 0.570107 -0.003793 -0.000494 0.000087 0.000377 9 H -0.020510 -0.003793 0.586288 -0.005679 -0.000395 0.000070 10 H -0.009070 -0.000494 -0.005679 0.587991 -0.005670 -0.000338 11 H 0.004540 0.000087 -0.000395 -0.005670 0.580791 -0.003900 12 H -0.006142 0.000377 0.000070 -0.000338 -0.003900 0.493774 13 C 0.209556 -0.072813 -0.002127 0.000082 0.000054 0.002463 14 C 0.698533 0.012398 0.000422 -0.000051 0.000078 0.000435 15 C -0.193557 0.018909 0.000216 -0.000039 0.000026 0.000610 16 C 0.060518 -0.000908 0.000051 0.000000 0.000000 -0.000054 17 C -0.208850 0.018878 0.000394 -0.000002 0.000005 0.000236 18 C -0.175712 0.033225 0.001168 -0.000007 0.000126 0.002627 19 H 0.003040 -0.000802 0.000002 0.000000 0.000000 -0.000014 20 H 0.000032 -0.000034 0.000000 0.000000 0.000000 0.000000 21 H -0.000159 0.000010 0.000000 0.000000 0.000000 0.000000 22 H -0.000146 -0.000046 0.000000 0.000000 0.000000 0.000000 23 H 0.008593 -0.000903 0.000015 0.000000 -0.000001 -0.000065 24 C 0.559020 -0.005501 0.000227 0.000463 0.000634 0.012014 25 C 0.014925 -0.005278 -0.000067 -0.000011 -0.000271 -0.006262 26 C 0.051989 -0.001386 0.000006 -0.000001 -0.000028 -0.003888 27 C -0.008942 0.000154 0.000001 0.000002 0.000012 0.000223 28 C -0.027762 0.002341 -0.000257 -0.000014 -0.000240 0.000309 29 C 0.146438 -0.001002 -0.000537 -0.000111 -0.000482 -0.000465 30 H 0.006694 -0.001345 -0.000041 0.000007 -0.000014 -0.000070 31 H 0.001409 0.000003 0.000000 0.000000 0.000000 0.000003 32 H -0.000087 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000089 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.002658 -0.000007 0.000000 0.000000 0.000000 -0.000078 35 C 0.949039 0.000430 -0.000194 0.000013 -0.000791 -0.023078 36 C -0.628005 0.002139 0.000160 -0.000002 0.001177 0.034461 37 O -0.008001 0.000001 0.000000 0.000000 0.000000 0.000666 38 C -0.019402 0.000032 0.000001 0.000000 0.000070 0.000664 39 C -0.000001 0.000001 0.000000 0.000000 -0.000002 -0.000203 40 H 0.000003 0.000000 0.000000 0.000000 0.000000 -0.000001 41 H -0.000018 0.000000 0.000000 0.000000 0.000000 0.000001 42 H 0.000006 0.000000 0.000000 0.000000 0.000000 0.000000 43 H -0.000086 0.000000 0.000000 0.000000 0.000000 -0.000001 44 H 0.000308 0.000000 0.000000 0.000000 0.000001 -0.000042 45 O 0.005865 -0.000021 -0.000002 0.000004 0.000090 0.000104 46 H -0.005378 -0.000157 0.000000 0.000000 0.000000 -0.000535 13 14 15 16 17 18 1 P -0.989985 -0.852264 0.151049 -0.122977 0.885667 -1.158064 2 C -0.873865 0.410006 0.159075 -0.018094 0.165523 0.387796 3 C 0.088306 -0.234757 0.028265 -0.004187 -0.017721 0.088646 4 C 0.232315 -0.208948 -0.011135 -0.004294 0.004775 -0.013171 5 C -0.045029 0.050992 -0.009064 0.002173 -0.002784 -0.022001 6 C -0.222277 0.089882 -0.050425 0.009827 -0.016288 -0.112539 7 C 0.209556 0.698533 -0.193557 0.060518 -0.208850 -0.175712 8 H -0.072813 0.012398 0.018909 -0.000908 0.018878 0.033225 9 H -0.002127 0.000422 0.000216 0.000051 0.000394 0.001168 10 H 0.000082 -0.000051 -0.000039 0.000000 -0.000002 -0.000007 11 H 0.000054 0.000078 0.000026 0.000000 0.000005 0.000126 12 H 0.002463 0.000435 0.000610 -0.000054 0.000236 0.002627 13 C 10.796398 -1.095202 -1.087447 -0.524475 -1.674982 0.324505 14 C -1.095202 7.965218 -0.815607 0.028100 0.355876 -0.663457 15 C -1.087447 -0.815607 7.320926 0.470614 -0.228084 0.369645 16 C -0.524475 0.028100 0.470614 5.262037 0.756567 -0.226506 17 C -1.674982 0.355876 -0.228084 0.756567 6.654554 -0.319747 18 C 0.324505 -0.663457 0.369645 -0.226506 -0.319747 7.063682 19 H 0.071112 0.010914 -0.016786 0.014098 -0.093121 0.388106 20 H 0.018309 -0.000041 0.011181 -0.061071 0.375940 -0.005165 21 H 0.004610 0.006701 -0.048429 0.419711 -0.035380 -0.008833 22 H 0.019508 -0.008720 0.381361 -0.061287 0.005681 0.004958 23 H -0.015642 0.389762 -0.056370 0.029748 -0.003700 0.002013 24 C -0.646076 0.189657 0.123684 -0.018987 -0.147580 0.251904 25 C 0.574541 -0.055959 -0.064612 0.006354 -0.169029 -0.042288 26 C 0.071049 0.100750 -0.021162 0.001057 0.001057 -0.188359 27 C -0.050929 -0.009926 0.000093 0.000321 -0.000282 0.062152 28 C 0.312989 -0.043832 -0.000900 -0.004574 -0.078262 -0.046843 29 C 0.287195 -0.122293 -0.053340 0.014610 -0.048183 0.314260 30 H -0.004483 -0.003392 -0.001333 -0.000153 0.001817 0.003803 31 H 0.002238 0.000064 0.000032 -0.000029 -0.000464 -0.002003 32 H 0.000432 -0.000028 -0.000003 0.000004 -0.000060 -0.000208 33 H 0.001293 -0.000195 0.000002 0.000004 -0.000103 -0.000519 34 H -0.007557 0.001502 -0.000311 -0.000380 0.000771 -0.004789 35 C -0.656025 1.087727 -0.110317 0.039244 -0.094039 -0.273664 36 C 0.223923 -0.888572 0.060079 -0.011412 0.057515 0.382147 37 O 0.017524 -0.009405 0.001096 0.000004 -0.000448 -0.000440 38 C 0.033142 -0.018473 0.004962 -0.000151 -0.000316 0.004425 39 C -0.006981 0.000524 -0.000391 0.000023 0.000178 0.001168 40 H -0.000021 0.000009 -0.000001 0.000000 0.000000 0.000000 41 H -0.000040 0.000096 0.000012 0.000000 -0.000001 0.000007 42 H 0.000145 -0.000060 -0.000005 0.000000 0.000000 -0.000020 43 H 0.000507 -0.000065 -0.000013 0.000000 -0.000011 -0.000026 44 H -0.000227 0.000083 0.000001 0.000001 0.000003 -0.000023 45 O 0.027061 0.008841 0.000572 -0.000087 -0.000574 -0.004354 46 H 0.118127 -0.035331 -0.008364 -0.000106 -0.003109 -0.002888 19 20 21 22 23 24 1 P -0.071731 -0.001032 -0.000773 -0.002434 -0.030826 -1.613852 2 C -0.012834 0.000197 0.000385 0.000808 -0.007159 -0.119569 3 C -0.000640 -0.000029 -0.000017 -0.000211 -0.000623 0.201605 4 C 0.000609 -0.000004 0.000001 0.000024 -0.000190 -0.314607 5 C -0.000202 0.000009 0.000003 0.000006 0.000041 -0.006886 6 C -0.001285 0.000208 -0.000056 -0.000406 0.004232 0.246160 7 C 0.003040 0.000032 -0.000159 -0.000146 0.008593 0.559020 8 H -0.000802 -0.000034 0.000010 -0.000046 -0.000903 -0.005501 9 H 0.000002 0.000000 0.000000 0.000000 0.000015 0.000227 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000463 11 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000634 12 H -0.000014 0.000000 0.000000 0.000000 -0.000065 0.012014 13 C 0.071112 0.018309 0.004610 0.019508 -0.015642 -0.646076 14 C 0.010914 -0.000041 0.006701 -0.008720 0.389762 0.189657 15 C -0.016786 0.011181 -0.048429 0.381361 -0.056370 0.123684 16 C 0.014098 -0.061071 0.419711 -0.061287 0.029748 -0.018987 17 C -0.093121 0.375940 -0.035380 0.005681 -0.003700 -0.147580 18 C 0.388106 -0.005165 -0.008833 0.004958 0.002013 0.251904 19 H 0.555398 -0.003657 -0.000477 0.000088 0.000338 -0.054047 20 H -0.003657 0.579643 -0.005579 -0.000391 0.000083 -0.001628 21 H -0.000477 -0.005579 0.583216 -0.005602 -0.000411 0.000023 22 H 0.000088 -0.000391 -0.005602 0.579456 -0.004367 -0.000090 23 H 0.000338 0.000083 -0.000411 -0.004367 0.542602 -0.003167 24 C -0.054047 -0.001628 0.000023 -0.000090 -0.003167 7.840176 25 C 0.030813 0.001049 -0.000052 0.000158 0.005694 -0.664882 26 C 0.013716 0.000414 -0.000012 0.000014 0.000791 -0.121898 27 C -0.001735 0.000022 0.000003 -0.000001 -0.000004 -0.275971 28 C 0.022953 0.000292 -0.000010 0.000010 0.000237 -1.164568 29 C 0.011914 0.000639 -0.000035 0.000121 0.002110 0.693433 30 H -0.000954 0.000001 0.000000 0.000000 -0.000032 0.036172 31 H -0.000039 0.000000 0.000000 0.000000 0.000000 0.019864 32 H 0.000015 0.000000 0.000000 0.000000 0.000000 0.004736 33 H -0.000047 0.000000 0.000000 0.000000 0.000000 0.015998 34 H -0.000606 0.000000 0.000000 0.000000 -0.000083 0.005150 35 C -0.005039 0.000133 0.000105 -0.000074 0.006697 0.434721 36 C -0.002872 -0.000059 0.000009 -0.000378 -0.006456 -0.078253 37 O 0.000003 0.000000 0.000000 -0.000001 -0.000070 0.001355 38 C -0.000048 0.000000 0.000000 -0.000002 -0.000110 -0.025035 39 C -0.000003 0.000000 0.000000 0.000000 -0.000040 -0.001917 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000003 41 H 0.000000 0.000000 0.000000 0.000000 -0.000001 -0.000003 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000096 43 H 0.000000 0.000000 0.000000 0.000000 -0.000001 -0.003979 44 H 0.000000 0.000000 0.000000 0.000000 0.000002 0.000363 45 O -0.000053 0.000000 0.000000 0.000000 -0.000271 -0.007002 46 H 0.000120 0.000000 -0.000001 0.000040 0.001160 -0.035325 25 26 27 28 29 30 1 P -0.273520 -0.226197 -0.062441 0.200718 -1.199628 -0.067078 2 C -0.097154 0.104914 -0.053139 -0.135560 0.064228 -0.025304 3 C 0.019811 -0.051019 0.017772 -0.080084 0.141178 0.016269 4 C 0.051654 -0.011813 0.012072 0.040679 0.023390 -0.009892 5 C 0.005310 -0.001176 0.000155 0.008732 0.016848 -0.000326 6 C -0.024234 0.005435 -0.004172 -0.076560 -0.037660 0.024275 7 C 0.014925 0.051989 -0.008942 -0.027762 0.146438 0.006694 8 H -0.005278 -0.001386 0.000154 0.002341 -0.001002 -0.001345 9 H -0.000067 0.000006 0.000001 -0.000257 -0.000537 -0.000041 10 H -0.000011 -0.000001 0.000002 -0.000014 -0.000111 0.000007 11 H -0.000271 -0.000028 0.000012 -0.000240 -0.000482 -0.000014 12 H -0.006262 -0.003888 0.000223 0.000309 -0.000465 -0.000070 13 C 0.574541 0.071049 -0.050929 0.312989 0.287195 -0.004483 14 C -0.055959 0.100750 -0.009926 -0.043832 -0.122293 -0.003392 15 C -0.064612 -0.021162 0.000093 -0.000900 -0.053340 -0.001333 16 C 0.006354 0.001057 0.000321 -0.004574 0.014610 -0.000153 17 C -0.169029 0.001057 -0.000282 -0.078262 -0.048183 0.001817 18 C -0.042288 -0.188359 0.062152 -0.046843 0.314260 0.003803 19 H 0.030813 0.013716 -0.001735 0.022953 0.011914 -0.000954 20 H 0.001049 0.000414 0.000022 0.000292 0.000639 0.000001 21 H -0.000052 -0.000012 0.000003 -0.000010 -0.000035 0.000000 22 H 0.000158 0.000014 -0.000001 0.000010 0.000121 0.000000 23 H 0.005694 0.000791 -0.000004 0.000237 0.002110 -0.000032 24 C -0.664882 -0.121898 -0.275971 -1.164568 0.693433 0.036172 25 C 6.552037 -0.413216 0.022285 0.587878 -0.161716 -0.004343 26 C -0.413216 6.705869 0.372316 -0.366630 -0.002534 -0.007836 27 C 0.022285 0.372316 5.218162 0.662448 -0.182122 0.017957 28 C 0.587878 -0.366630 0.662448 6.776463 -0.585242 -0.090470 29 C -0.161716 -0.002534 -0.182122 -0.585242 6.662982 0.417929 30 H -0.004343 -0.007836 0.017957 -0.090470 0.417929 0.558367 31 H 0.003266 0.012932 -0.061076 0.402306 -0.038245 -0.003753 32 H 0.003061 -0.045229 0.417561 -0.041365 -0.000923 -0.000457 33 H -0.024761 0.392617 -0.056515 0.006619 0.006529 0.000092 34 H 0.388238 -0.078459 0.011024 0.001220 -0.003333 0.000240 35 C 0.026152 0.344648 -0.054590 -0.018332 -0.090578 0.001261 36 C 0.018912 -0.263798 0.063886 -0.044546 0.196622 -0.000320 37 O 0.002196 -0.003030 0.000034 0.001114 0.005481 -0.000012 38 C 0.019021 -0.021634 -0.000715 0.002343 0.008626 -0.000096 39 C -0.001931 0.003173 0.000481 -0.000400 0.000160 -0.000002 40 H -0.000038 0.000025 0.000001 -0.000001 -0.000006 0.000000 41 H 0.000073 -0.000012 -0.000001 0.000002 0.000011 0.000000 42 H -0.000002 0.000005 0.000000 0.000000 -0.000002 0.000000 43 H 0.003335 0.000517 0.000030 0.000263 0.000665 0.000000 44 H -0.000186 0.000359 0.000017 -0.000102 -0.000224 0.000000 45 O -0.004895 -0.023737 0.002031 0.009844 -0.004293 -0.000188 46 H 0.006666 -0.000923 -0.000489 0.001225 0.004324 -0.000031 31 32 33 34 35 36 1 P -0.000275 -0.001230 -0.003566 -0.019273 -3.081042 1.261573 2 C -0.002462 0.000065 -0.000096 0.004322 1.479406 -1.097801 3 C 0.000439 0.000008 0.000123 -0.001894 -0.481287 0.496075 4 C -0.000089 0.000007 0.000002 -0.000722 -0.697773 0.541457 5 C 0.000108 0.000003 -0.000001 -0.000010 0.028210 -0.015978 6 C 0.000362 -0.000021 0.000010 0.000305 0.118142 -0.078065 7 C 0.001409 -0.000087 0.000089 0.002658 0.949039 -0.628005 8 H 0.000003 0.000000 0.000000 -0.000007 0.000430 0.002139 9 H 0.000000 0.000000 0.000000 0.000000 -0.000194 0.000160 10 H 0.000000 0.000000 0.000000 0.000000 0.000013 -0.000002 11 H 0.000000 0.000000 0.000000 0.000000 -0.000791 0.001177 12 H 0.000003 0.000000 0.000000 -0.000078 -0.023078 0.034461 13 C 0.002238 0.000432 0.001293 -0.007557 -0.656025 0.223923 14 C 0.000064 -0.000028 -0.000195 0.001502 1.087727 -0.888572 15 C 0.000032 -0.000003 0.000002 -0.000311 -0.110317 0.060079 16 C -0.000029 0.000004 0.000004 -0.000380 0.039244 -0.011412 17 C -0.000464 -0.000060 -0.000103 0.000771 -0.094039 0.057515 18 C -0.002003 -0.000208 -0.000519 -0.004789 -0.273664 0.382147 19 H -0.000039 0.000015 -0.000047 -0.000606 -0.005039 -0.002872 20 H 0.000000 0.000000 0.000000 0.000000 0.000133 -0.000059 21 H 0.000000 0.000000 0.000000 0.000000 0.000105 0.000009 22 H 0.000000 0.000000 0.000000 0.000000 -0.000074 -0.000378 23 H 0.000000 0.000000 0.000000 -0.000083 0.006697 -0.006456 24 C 0.019864 0.004736 0.015998 0.005150 0.434721 -0.078253 25 C 0.003266 0.003061 -0.024761 0.388238 0.026152 0.018912 26 C 0.012932 -0.045229 0.392617 -0.078459 0.344648 -0.263798 27 C -0.061076 0.417561 -0.056515 0.011024 -0.054590 0.063886 28 C 0.402306 -0.041365 0.006619 0.001220 -0.018332 -0.044546 29 C -0.038245 -0.000923 0.006529 -0.003333 -0.090578 0.196622 30 H -0.003753 -0.000457 0.000092 0.000240 0.001261 -0.000320 31 H 0.583540 -0.005595 -0.000400 0.000095 0.000327 -0.000334 32 H -0.005595 0.586611 -0.005722 -0.000415 -0.000064 0.000112 33 H -0.000400 -0.005722 0.583004 -0.004032 -0.000277 0.000637 34 H 0.000095 -0.000415 -0.004032 0.543868 0.052210 -0.030058 35 C 0.000327 -0.000064 -0.000277 0.052210 11.579451 -3.738749 36 C -0.000334 0.000112 0.000637 -0.030058 -3.738749 8.724516 37 O 0.000000 0.000000 -0.000005 -0.000212 -0.138269 0.332792 38 C -0.000002 0.000000 -0.000043 -0.002775 -0.421825 -0.057697 39 C 0.000000 0.000000 -0.000003 0.000109 -0.037582 0.159942 40 H 0.000000 0.000000 0.000000 0.000000 0.002111 0.004958 41 H 0.000000 0.000000 0.000000 0.000000 0.000315 -0.005416 42 H 0.000000 0.000000 0.000000 -0.000001 -0.000358 -0.005142 43 H 0.000000 0.000000 0.000000 -0.000022 0.012863 -0.019114 44 H 0.000000 0.000000 0.000000 -0.000006 0.024794 -0.028156 45 O 0.000007 -0.000002 -0.000003 -0.000298 -0.034162 0.409894 46 H 0.000000 0.000000 -0.000002 -0.000955 0.335623 0.037783 37 38 39 40 41 42 1 P -0.061766 0.114797 -0.018302 0.000035 0.000323 -0.000094 2 C -0.033914 -0.078533 0.007423 0.000072 0.000083 -0.000041 3 C 0.007649 0.022906 0.000911 -0.000040 -0.000233 0.000103 4 C 0.018223 0.037352 -0.001825 -0.000021 -0.000036 0.000009 5 C 0.001285 0.001761 -0.000281 0.000000 0.000000 0.000000 6 C -0.001154 -0.003798 0.000102 0.000000 0.000002 0.000000 7 C -0.008001 -0.019402 -0.000001 0.000003 -0.000018 0.000006 8 H 0.000001 0.000032 0.000001 0.000000 0.000000 0.000000 9 H 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000070 -0.000002 0.000000 0.000000 0.000000 12 H 0.000666 0.000664 -0.000203 -0.000001 0.000001 0.000000 13 C 0.017524 0.033142 -0.006981 -0.000021 -0.000040 0.000145 14 C -0.009405 -0.018473 0.000524 0.000009 0.000096 -0.000060 15 C 0.001096 0.004962 -0.000391 -0.000001 0.000012 -0.000005 16 C 0.000004 -0.000151 0.000023 0.000000 0.000000 0.000000 17 C -0.000448 -0.000316 0.000178 0.000000 -0.000001 0.000000 18 C -0.000440 0.004425 0.001168 0.000000 0.000007 -0.000020 19 H 0.000003 -0.000048 -0.000003 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 -0.000001 -0.000002 0.000000 0.000000 0.000000 0.000000 23 H -0.000070 -0.000110 -0.000040 0.000000 -0.000001 0.000000 24 C 0.001355 -0.025035 -0.001917 0.000003 -0.000003 -0.000096 25 C 0.002196 0.019021 -0.001931 -0.000038 0.000073 -0.000002 26 C -0.003030 -0.021634 0.003173 0.000025 -0.000012 0.000005 27 C 0.000034 -0.000715 0.000481 0.000001 -0.000001 0.000000 28 C 0.001114 0.002343 -0.000400 -0.000001 0.000002 0.000000 29 C 0.005481 0.008626 0.000160 -0.000006 0.000011 -0.000002 30 H -0.000012 -0.000096 -0.000002 0.000000 0.000000 0.000000 31 H 0.000000 -0.000002 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H -0.000005 -0.000043 -0.000003 0.000000 0.000000 0.000000 34 H -0.000212 -0.002775 0.000109 0.000000 0.000000 -0.000001 35 C -0.138269 -0.421825 -0.037582 0.002111 0.000315 -0.000358 36 C 0.332792 -0.057697 0.159942 0.004958 -0.005416 -0.005142 37 O 8.352424 0.157401 -0.061649 0.011612 -0.001318 -0.001991 38 C 0.157401 5.363956 0.001013 -0.063493 -0.028330 -0.025921 39 C -0.061649 0.001013 5.290064 0.422146 0.412780 0.410899 40 H 0.011612 -0.063493 0.422146 0.568420 -0.028924 -0.029007 41 H -0.001318 -0.028330 0.412780 -0.028924 0.566440 -0.032739 42 H -0.001991 -0.025921 0.410899 -0.029007 -0.032739 0.568462 43 H -0.038996 0.434665 -0.044208 -0.003411 0.007577 -0.008280 44 H -0.041244 0.445062 -0.042676 -0.003526 -0.008263 0.007501 45 O -0.105872 -0.061658 0.012921 0.000515 -0.000379 -0.000281 46 H 0.000502 0.009113 -0.000996 0.000004 -0.000007 -0.000008 43 44 45 46 1 P 0.006446 -0.012417 0.123785 -0.063551 2 C 0.000921 0.002697 -0.076578 -0.038414 3 C -0.002657 0.002310 -0.025242 0.007108 4 C -0.000345 -0.001487 0.022171 0.000118 5 C 0.000015 -0.000187 0.001921 -0.000406 6 C 0.000039 -0.000063 -0.012293 -0.000317 7 C -0.000086 0.000308 0.005865 -0.005378 8 H 0.000000 0.000000 -0.000021 -0.000157 9 H 0.000000 0.000000 -0.000002 0.000000 10 H 0.000000 0.000000 0.000004 0.000000 11 H 0.000000 0.000001 0.000090 0.000000 12 H -0.000001 -0.000042 0.000104 -0.000535 13 C 0.000507 -0.000227 0.027061 0.118127 14 C -0.000065 0.000083 0.008841 -0.035331 15 C -0.000013 0.000001 0.000572 -0.008364 16 C 0.000000 0.000001 -0.000087 -0.000106 17 C -0.000011 0.000003 -0.000574 -0.003109 18 C -0.000026 -0.000023 -0.004354 -0.002888 19 H 0.000000 0.000000 -0.000053 0.000120 20 H 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 -0.000001 22 H 0.000000 0.000000 0.000000 0.000040 23 H -0.000001 0.000002 -0.000271 0.001160 24 C -0.003979 0.000363 -0.007002 -0.035325 25 C 0.003335 -0.000186 -0.004895 0.006666 26 C 0.000517 0.000359 -0.023737 -0.000923 27 C 0.000030 0.000017 0.002031 -0.000489 28 C 0.000263 -0.000102 0.009844 0.001225 29 C 0.000665 -0.000224 -0.004293 0.004324 30 H 0.000000 0.000000 -0.000188 -0.000031 31 H 0.000000 0.000000 0.000007 0.000000 32 H 0.000000 0.000000 -0.000002 0.000000 33 H 0.000000 0.000000 -0.000003 -0.000002 34 H -0.000022 -0.000006 -0.000298 -0.000955 35 C 0.012863 0.024794 -0.034162 0.335623 36 C -0.019114 -0.028156 0.409894 0.037783 37 O -0.038996 -0.041244 -0.105872 0.000502 38 C 0.434665 0.445062 -0.061658 0.009113 39 C -0.044208 -0.042676 0.012921 -0.000996 40 H -0.003411 -0.003526 0.000515 0.000004 41 H 0.007577 -0.008263 -0.000379 -0.000007 42 H -0.008280 0.007501 -0.000281 -0.000008 43 H 0.590396 -0.048996 -0.007142 0.000082 44 H -0.048996 0.588049 -0.002601 0.000061 45 O -0.007142 -0.002601 8.216187 0.004854 46 H 0.000082 0.000061 0.004854 0.555929 Mulliken charges: 1 1 P 1.667508 2 C 0.751733 3 C -0.275434 4 C -0.333133 5 C -0.054149 6 C -0.208596 7 C -0.643612 8 H 0.131691 9 H 0.086097 10 H 0.087544 11 H 0.091463 12 H 0.185733 13 C 0.538798 14 C -0.341990 15 C -0.324716 16 C -0.055337 17 C -0.142316 18 C -0.414736 19 H 0.143753 20 H 0.090535 21 H 0.091049 22 H 0.091922 23 H 0.136376 24 C 0.673556 25 C -0.328721 26 C -0.329676 27 C -0.058165 28 C -0.234432 29 C -0.486742 30 H 0.137039 31 H 0.087770 32 H 0.088795 33 H 0.089271 34 H 0.144563 35 C -0.565515 36 C -0.009585 37 O -0.403567 38 C 0.168746 39 C -0.504628 40 H 0.118575 41 H 0.117997 42 H 0.116916 43 H 0.119032 44 H 0.118813 45 O -0.474676 46 H 0.114453 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 1.667508 2 C 0.751733 3 C -0.089701 4 C -0.241670 5 C 0.033396 6 C -0.122499 7 C -0.511922 13 C 0.538798 14 C -0.205614 15 C -0.232794 16 C 0.035712 17 C -0.051782 18 C -0.270983 24 C 0.673556 25 C -0.184158 26 C -0.240405 27 C 0.030629 28 C -0.146663 29 C -0.349703 35 C -0.451062 36 C -0.009585 37 O -0.403567 38 C 0.406590 39 C -0.151140 45 O -0.474676 Electronic spatial extent (au): = 9147.0083 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.6278 Y= 0.7127 Z= 0.0806 Tot= 4.6831 Quadrupole moment (field-independent basis, Debye-Ang): XX= -147.6002 YY= -142.6727 ZZ= -146.2043 XY= 0.4563 XZ= 2.5635 YZ= 2.2481 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1078 YY= 2.8197 ZZ= -0.7119 XY= 0.4563 XZ= 2.5635 YZ= 2.2481 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.2933 YYY= -20.7998 ZZZ= -7.2451 XYY= 2.1184 XXY= 9.6181 XXZ= -28.0343 XZZ= -33.0928 YZZ= 17.6677 YYZ= 37.0706 XYZ= 12.4647 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5423.8554 YYYY= -3327.9164 ZZZZ= -3179.1784 XXXY= -63.7002 XXXZ= 38.4596 YYYX= 70.6260 YYYZ= -42.1868 ZZZX= 52.0098 ZZZY= 112.7570 XXYY= -1458.9460 XXZZ= -1484.2071 YYZZ= -1102.5333 XXYZ= -42.3019 YYXZ= 20.4290 ZZXY= -43.4386 N-N= 2.270300980442D+03 E-N=-7.682735146394D+03 KE= 1.338308664238D+03 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-311+G(2d,p)\C22H21O2P1\ZDANOVSKAIA\ 24-May-2017\0\\#N B3LYP/6-311+G(2d,p) OPT=(maxcycle=100) FREQ Geom=Con nectivity\\Ylide\\0,1\P,0.0399125443,-0.1687839838,0.0579948922\C,-0.0 172781158,0.0292334149,1.8834087614\C,0.8558031313,-0.7250482434,2.677 7493266\C,0.817006419,-0.5992729208,4.0609890684\C,-0.0826410644,0.273 9745316,4.6663512203\C,-0.9490663161,1.0259422751,3.8819446276\C,-0.91 74341871,0.9055289663,2.4954791163\H,-1.6016267665,1.4941021453,1.8977 134217\H,-1.653699583,1.706443624,4.3453045581\H,-0.108471091,0.366433 0222,5.7458370334\H,1.4941956269,-1.188086677,4.6683896252\H,1.5555129 64,-1.4031575988,2.2042214551\C,-1.4760332913,0.6191968197,-0.58548415 94\C,-2.7043236596,-0.0273191198,-0.4048376408\C,-3.8726697266,0.53798 60887,-0.8991628694\C,-3.8297695391,1.7547442615,-1.5745858949\C,-2.61 39501087,2.4032652077,-1.7536423198\C,-1.4404767617,1.8393602717,-1.26 08493663\H,-0.4981149984,2.3496138087,-1.411142043\H,-2.5735490796,3.3 492326565,-2.2801651205\H,-4.7423073151,2.1941040993,-1.9596890151\H,- 4.8176136135,0.0276487431,-0.7563766271\H,-2.7462505852,-0.9730171303, 0.121306369\C,1.4602994072,0.8575403828,-0.4770042033\C,2.08214891,0.5 48037295,-1.6872819268\C,3.1383198274,1.3241710378,-2.1490127017\C,3.5 820699914,2.4128134783,-1.4045163552\C,2.9706542001,2.7214280141,-0.19 35766414\C,1.9149072744,1.9449577538,0.2718128456\H,1.4553952527,2.182 2736928,1.223088261\H,3.3200075108,3.5619348913,0.3942181497\H,4.40931 16076,3.0142992728,-1.7626755627\H,3.6212742802,1.0727344758,-3.085705 9162\H,1.7426518573,-0.3116393528,-2.2520742895\C,0.0457970547,-1.7612 834905,-0.5636620994\C,1.142976789,-2.6314634354,-0.3436012649\O,0.994 2291116,-3.8373428421,-0.9823483943\C,2.0652856485,-4.7779581069,-0.80 34794952\C,1.7097974609,-6.0294187604,-1.580337711\H,2.50224048,-6.773 824664,-1.469420393\H,0.7769655514,-6.4641714322,-1.2156140726\H,1.592 0105681,-5.8095769733,-2.6434299408\H,2.9984890296,-4.3348019832,-1.15 83118539\H,2.1879678133,-4.9868484973,0.2617747118\O,2.1496740485,-2.3 868289919,0.3243476687\H,-0.7921753054,-2.0656814404,-1.1704780997\\Ve rsion=EM64L-G09RevD.01\State=1-A\HF=-1343.0969788\RMSD=8.451e-09\RMSF= 8.901e-06\Dipole=-0.8504389,1.6342701,0.023716\Quadrupole=1.4399144,-2 .2945907,0.8546762,0.1499489,-1.7449175,-1.7334361\PG=C01 [X(C22H21O2P 1)]\\@ THE TRULY SUCCESSFUL PERFORMANCE OF RESEARCHES IN INORGANIC CHEMISTRY IS POSSIBLE ONLY TO ONE WHO IS NOT ONLY A THEORETICAL CHEMIST, BUT ALSO AN ACCOMPLISHED ANALYST AND, MOREOVER, NOT MERELY A PRACTICALLY TRAINED, MECHANICAL WORKER, BUT A THINKING CREATIVE ARTIST. -- CLEMENS WINKLER, BER. 33, 1697(1900) Job cpu time: 3 days 0 hours 0 minutes 6.5 seconds. File lengths (MBytes): RWF= 384 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Wed May 24 03:47:17 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/6=100,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/6=100,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/124567/Gau-8359.chk" ----- Ylide ----- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. P,0,0.0399125443,-0.1687839838,0.0579948922 C,0,-0.0172781158,0.0292334149,1.8834087614 C,0,0.8558031313,-0.7250482434,2.6777493266 C,0,0.817006419,-0.5992729208,4.0609890684 C,0,-0.0826410644,0.2739745316,4.6663512203 C,0,-0.9490663161,1.0259422751,3.8819446276 C,0,-0.9174341871,0.9055289663,2.4954791163 H,0,-1.6016267665,1.4941021453,1.8977134217 H,0,-1.653699583,1.706443624,4.3453045581 H,0,-0.108471091,0.3664330222,5.7458370334 H,0,1.4941956269,-1.188086677,4.6683896252 H,0,1.555512964,-1.4031575988,2.2042214551 C,0,-1.4760332913,0.6191968197,-0.5854841594 C,0,-2.7043236596,-0.0273191198,-0.4048376408 C,0,-3.8726697266,0.5379860887,-0.8991628694 C,0,-3.8297695391,1.7547442615,-1.5745858949 C,0,-2.6139501087,2.4032652077,-1.7536423198 C,0,-1.4404767617,1.8393602717,-1.2608493663 H,0,-0.4981149984,2.3496138087,-1.411142043 H,0,-2.5735490796,3.3492326565,-2.2801651205 H,0,-4.7423073151,2.1941040993,-1.9596890151 H,0,-4.8176136135,0.0276487431,-0.7563766271 H,0,-2.7462505852,-0.9730171303,0.121306369 C,0,1.4602994072,0.8575403828,-0.4770042033 C,0,2.08214891,0.548037295,-1.6872819268 C,0,3.1383198274,1.3241710378,-2.1490127017 C,0,3.5820699914,2.4128134783,-1.4045163552 C,0,2.9706542001,2.7214280141,-0.1935766414 C,0,1.9149072744,1.9449577538,0.2718128456 H,0,1.4553952527,2.1822736928,1.223088261 H,0,3.3200075108,3.5619348913,0.3942181497 H,0,4.4093116076,3.0142992728,-1.7626755627 H,0,3.6212742802,1.0727344758,-3.0857059162 H,0,1.7426518573,-0.3116393528,-2.2520742895 C,0,0.0457970547,-1.7612834905,-0.5636620994 C,0,1.142976789,-2.6314634354,-0.3436012649 O,0,0.9942291116,-3.8373428421,-0.9823483943 C,0,2.0652856485,-4.7779581069,-0.8034794952 C,0,1.7097974609,-6.0294187604,-1.580337711 H,0,2.50224048,-6.773824664,-1.469420393 H,0,0.7769655514,-6.4641714322,-1.2156140726 H,0,1.5920105681,-5.8095769733,-2.6434299408 H,0,2.9984890296,-4.3348019832,-1.1583118539 H,0,2.1879678133,-4.9868484973,0.2617747118 O,0,2.1496740485,-2.3868289919,0.3243476687 H,0,-0.7921753054,-2.0656814404,-1.1704780997 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.837 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.8257 calculate D2E/DX2 analytically ! ! R3 R(1,24) 1.8322 calculate D2E/DX2 analytically ! ! R4 R(1,35) 1.7095 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4008 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3974 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3895 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.0834 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3923 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.0836 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3898 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.0837 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.392 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.0836 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0825 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.3998 calculate D2E/DX2 analytically ! ! R17 R(13,18) 1.3951 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.3889 calculate D2E/DX2 analytically ! ! R19 R(14,23) 1.083 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.3923 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.0834 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.3896 calculate D2E/DX2 analytically ! ! R23 R(16,21) 1.0835 calculate D2E/DX2 analytically ! ! R24 R(17,18) 1.3921 calculate D2E/DX2 analytically ! ! R25 R(17,20) 1.0834 calculate D2E/DX2 analytically ! ! R26 R(18,19) 1.0821 calculate D2E/DX2 analytically ! ! R27 R(24,25) 1.3954 calculate D2E/DX2 analytically ! ! R28 R(24,29) 1.3964 calculate D2E/DX2 analytically ! ! R29 R(25,26) 1.3896 calculate D2E/DX2 analytically ! ! R30 R(25,34) 1.0832 calculate D2E/DX2 analytically ! ! R31 R(26,27) 1.3915 calculate D2E/DX2 analytically ! ! R32 R(26,33) 1.0834 calculate D2E/DX2 analytically ! ! R33 R(27,28) 1.3912 calculate D2E/DX2 analytically ! ! R34 R(27,32) 1.0837 calculate D2E/DX2 analytically ! ! R35 R(28,29) 1.3907 calculate D2E/DX2 analytically ! ! R36 R(28,31) 1.0835 calculate D2E/DX2 analytically ! ! R37 R(29,30) 1.0828 calculate D2E/DX2 analytically ! ! R38 R(35,36) 1.4175 calculate D2E/DX2 analytically ! ! R39 R(35,46) 1.0785 calculate D2E/DX2 analytically ! ! R40 R(36,37) 1.3727 calculate D2E/DX2 analytically ! ! R41 R(36,45) 1.2327 calculate D2E/DX2 analytically ! ! R42 R(37,38) 1.4366 calculate D2E/DX2 analytically ! ! R43 R(38,39) 1.5153 calculate D2E/DX2 analytically ! ! R44 R(38,43) 1.0923 calculate D2E/DX2 analytically ! ! R45 R(38,44) 1.0925 calculate D2E/DX2 analytically ! ! R46 R(39,40) 1.0929 calculate D2E/DX2 analytically ! ! R47 R(39,41) 1.0919 calculate D2E/DX2 analytically ! ! R48 R(39,42) 1.092 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 106.1326 calculate D2E/DX2 analytically ! ! A2 A(2,1,24) 104.7087 calculate D2E/DX2 analytically ! ! A3 A(2,1,35) 117.5074 calculate D2E/DX2 analytically ! ! A4 A(13,1,24) 107.3989 calculate D2E/DX2 analytically ! ! A5 A(13,1,35) 106.0664 calculate D2E/DX2 analytically ! ! A6 A(24,1,35) 114.3903 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.0807 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 121.5257 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 119.3916 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 119.8925 calculate D2E/DX2 analytically ! ! A11 A(2,3,12) 119.4555 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 120.652 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.5086 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 119.431 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 120.0604 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.7891 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 120.1329 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 120.078 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.0784 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 120.2533 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 119.6681 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 120.3395 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 120.4117 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 119.2479 calculate D2E/DX2 analytically ! ! A25 A(1,13,14) 118.9337 calculate D2E/DX2 analytically ! ! A26 A(1,13,18) 121.801 calculate D2E/DX2 analytically ! ! A27 A(14,13,18) 119.2629 calculate D2E/DX2 analytically ! ! A28 A(13,14,15) 120.2812 calculate D2E/DX2 analytically ! ! A29 A(13,14,23) 119.9988 calculate D2E/DX2 analytically ! ! A30 A(15,14,23) 119.7199 calculate D2E/DX2 analytically ! ! A31 A(14,15,16) 120.1618 calculate D2E/DX2 analytically ! ! A32 A(14,15,22) 119.6748 calculate D2E/DX2 analytically ! ! A33 A(16,15,22) 120.1634 calculate D2E/DX2 analytically ! ! A34 A(15,16,17) 119.8238 calculate D2E/DX2 analytically ! ! A35 A(15,16,21) 120.0543 calculate D2E/DX2 analytically ! ! A36 A(17,16,21) 120.1218 calculate D2E/DX2 analytically ! ! A37 A(16,17,18) 120.192 calculate D2E/DX2 analytically ! ! A38 A(16,17,20) 120.1834 calculate D2E/DX2 analytically ! ! A39 A(18,17,20) 119.6243 calculate D2E/DX2 analytically ! ! A40 A(13,18,17) 120.2775 calculate D2E/DX2 analytically ! ! A41 A(13,18,19) 120.1224 calculate D2E/DX2 analytically ! ! A42 A(17,18,19) 119.5985 calculate D2E/DX2 analytically ! ! A43 A(1,24,25) 118.3249 calculate D2E/DX2 analytically ! ! A44 A(1,24,29) 122.1415 calculate D2E/DX2 analytically ! ! A45 A(25,24,29) 119.5209 calculate D2E/DX2 analytically ! ! A46 A(24,25,26) 120.1984 calculate D2E/DX2 analytically ! ! A47 A(24,25,34) 119.2478 calculate D2E/DX2 analytically ! ! A48 A(26,25,34) 120.5463 calculate D2E/DX2 analytically ! ! A49 A(25,26,27) 120.1027 calculate D2E/DX2 analytically ! ! A50 A(25,26,33) 119.7646 calculate D2E/DX2 analytically ! ! A51 A(27,26,33) 120.1299 calculate D2E/DX2 analytically ! ! A52 A(26,27,28) 119.9402 calculate D2E/DX2 analytically ! ! A53 A(26,27,32) 120.0549 calculate D2E/DX2 analytically ! ! A54 A(28,27,32) 120.0023 calculate D2E/DX2 analytically ! ! A55 A(27,28,29) 120.0699 calculate D2E/DX2 analytically ! ! A56 A(27,28,31) 120.1705 calculate D2E/DX2 analytically ! ! A57 A(29,28,31) 119.7576 calculate D2E/DX2 analytically ! ! A58 A(24,29,28) 120.1644 calculate D2E/DX2 analytically ! ! A59 A(24,29,30) 120.2416 calculate D2E/DX2 analytically ! ! A60 A(28,29,30) 119.5904 calculate D2E/DX2 analytically ! ! A61 A(1,35,36) 121.2013 calculate D2E/DX2 analytically ! ! A62 A(1,35,46) 117.7012 calculate D2E/DX2 analytically ! ! A63 A(36,35,46) 121.03 calculate D2E/DX2 analytically ! ! A64 A(35,36,37) 112.5294 calculate D2E/DX2 analytically ! ! A65 A(35,36,45) 126.4705 calculate D2E/DX2 analytically ! ! A66 A(37,36,45) 120.997 calculate D2E/DX2 analytically ! ! A67 A(36,37,38) 115.8776 calculate D2E/DX2 analytically ! ! A68 A(37,38,39) 107.5783 calculate D2E/DX2 analytically ! ! A69 A(37,38,43) 109.321 calculate D2E/DX2 analytically ! ! A70 A(37,38,44) 109.2884 calculate D2E/DX2 analytically ! ! A71 A(39,38,43) 111.6513 calculate D2E/DX2 analytically ! ! A72 A(39,38,44) 111.6137 calculate D2E/DX2 analytically ! ! A73 A(43,38,44) 107.3609 calculate D2E/DX2 analytically ! ! A74 A(38,39,40) 109.9018 calculate D2E/DX2 analytically ! ! A75 A(38,39,41) 110.9789 calculate D2E/DX2 analytically ! ! A76 A(38,39,42) 110.9875 calculate D2E/DX2 analytically ! ! A77 A(40,39,41) 108.3222 calculate D2E/DX2 analytically ! ! A78 A(40,39,42) 108.3097 calculate D2E/DX2 analytically ! ! A79 A(41,39,42) 108.2528 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) 166.053 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,7) -13.4333 calculate D2E/DX2 analytically ! ! D3 D(24,1,2,3) -80.5089 calculate D2E/DX2 analytically ! ! D4 D(24,1,2,7) 100.0047 calculate D2E/DX2 analytically ! ! D5 D(35,1,2,3) 47.6652 calculate D2E/DX2 analytically ! ! D6 D(35,1,2,7) -131.8211 calculate D2E/DX2 analytically ! ! D7 D(2,1,13,14) -73.3988 calculate D2E/DX2 analytically ! ! D8 D(2,1,13,18) 107.1798 calculate D2E/DX2 analytically ! ! D9 D(24,1,13,14) 175.032 calculate D2E/DX2 analytically ! ! D10 D(24,1,13,18) -4.3894 calculate D2E/DX2 analytically ! ! D11 D(35,1,13,14) 52.3084 calculate D2E/DX2 analytically ! ! D12 D(35,1,13,18) -127.1131 calculate D2E/DX2 analytically ! ! D13 D(2,1,24,25) 156.2206 calculate D2E/DX2 analytically ! ! D14 D(2,1,24,29) -25.0823 calculate D2E/DX2 analytically ! ! D15 D(13,1,24,25) -91.2406 calculate D2E/DX2 analytically ! ! D16 D(13,1,24,29) 87.4565 calculate D2E/DX2 analytically ! ! D17 D(35,1,24,25) 26.1802 calculate D2E/DX2 analytically ! ! D18 D(35,1,24,29) -155.1227 calculate D2E/DX2 analytically ! ! D19 D(2,1,35,36) -66.4385 calculate D2E/DX2 analytically ! ! D20 D(2,1,35,46) 116.5206 calculate D2E/DX2 analytically ! ! D21 D(13,1,35,36) 175.1384 calculate D2E/DX2 analytically ! ! D22 D(13,1,35,46) -1.9026 calculate D2E/DX2 analytically ! ! D23 D(24,1,35,36) 56.9577 calculate D2E/DX2 analytically ! ! D24 D(24,1,35,46) -120.0832 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) -179.3057 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,12) 0.6315 calculate D2E/DX2 analytically ! ! D27 D(7,2,3,4) 0.1918 calculate D2E/DX2 analytically ! ! D28 D(7,2,3,12) -179.871 calculate D2E/DX2 analytically ! ! D29 D(1,2,7,6) 179.3294 calculate D2E/DX2 analytically ! ! D30 D(1,2,7,8) -0.3252 calculate D2E/DX2 analytically ! ! D31 D(3,2,7,6) -0.1554 calculate D2E/DX2 analytically ! ! D32 D(3,2,7,8) -179.81 calculate D2E/DX2 analytically ! ! D33 D(2,3,4,5) -0.1195 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,11) 179.8573 calculate D2E/DX2 analytically ! ! D35 D(12,3,4,5) 179.944 calculate D2E/DX2 analytically ! ! D36 D(12,3,4,11) -0.0791 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 0.0086 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,10) 179.9295 calculate D2E/DX2 analytically ! ! D39 D(11,4,5,6) -179.9681 calculate D2E/DX2 analytically ! ! D40 D(11,4,5,10) -0.0472 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,7) 0.0287 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,9) 179.8766 calculate D2E/DX2 analytically ! ! D43 D(10,5,6,7) -179.8922 calculate D2E/DX2 analytically ! ! D44 D(10,5,6,9) -0.0443 calculate D2E/DX2 analytically ! ! D45 D(5,6,7,2) 0.0456 calculate D2E/DX2 analytically ! ! D46 D(5,6,7,8) 179.7042 calculate D2E/DX2 analytically ! ! D47 D(9,6,7,2) -179.8032 calculate D2E/DX2 analytically ! ! D48 D(9,6,7,8) -0.1446 calculate D2E/DX2 analytically ! ! D49 D(1,13,14,15) -179.1122 calculate D2E/DX2 analytically ! ! D50 D(1,13,14,23) 0.8177 calculate D2E/DX2 analytically ! ! D51 D(18,13,14,15) 0.3241 calculate D2E/DX2 analytically ! ! D52 D(18,13,14,23) -179.7459 calculate D2E/DX2 analytically ! ! D53 D(1,13,18,17) 179.1582 calculate D2E/DX2 analytically ! ! D54 D(1,13,18,19) -0.3812 calculate D2E/DX2 analytically ! ! D55 D(14,13,18,17) -0.2614 calculate D2E/DX2 analytically ! ! D56 D(14,13,18,19) -179.8008 calculate D2E/DX2 analytically ! ! D57 D(13,14,15,16) -0.2011 calculate D2E/DX2 analytically ! ! D58 D(13,14,15,22) 179.8158 calculate D2E/DX2 analytically ! ! D59 D(23,14,15,16) 179.8688 calculate D2E/DX2 analytically ! ! D60 D(23,14,15,22) -0.1143 calculate D2E/DX2 analytically ! ! D61 D(14,15,16,17) 0.0122 calculate D2E/DX2 analytically ! ! D62 D(14,15,16,21) 179.988 calculate D2E/DX2 analytically ! ! D63 D(22,15,16,17) 179.9952 calculate D2E/DX2 analytically ! ! D64 D(22,15,16,21) -0.029 calculate D2E/DX2 analytically ! ! D65 D(15,16,17,18) 0.0506 calculate D2E/DX2 analytically ! ! D66 D(15,16,17,20) 179.8685 calculate D2E/DX2 analytically ! ! D67 D(21,16,17,18) -179.9251 calculate D2E/DX2 analytically ! ! D68 D(21,16,17,20) -0.1072 calculate D2E/DX2 analytically ! ! D69 D(16,17,18,13) 0.0757 calculate D2E/DX2 analytically ! ! D70 D(16,17,18,19) 179.6175 calculate D2E/DX2 analytically ! ! D71 D(20,17,18,13) -179.7432 calculate D2E/DX2 analytically ! ! D72 D(20,17,18,19) -0.2014 calculate D2E/DX2 analytically ! ! D73 D(1,24,25,26) 178.158 calculate D2E/DX2 analytically ! ! D74 D(1,24,25,34) -2.8339 calculate D2E/DX2 analytically ! ! D75 D(29,24,25,26) -0.5742 calculate D2E/DX2 analytically ! ! D76 D(29,24,25,34) 178.4339 calculate D2E/DX2 analytically ! ! D77 D(1,24,29,28) -178.0019 calculate D2E/DX2 analytically ! ! D78 D(1,24,29,30) 2.6827 calculate D2E/DX2 analytically ! ! D79 D(25,24,29,28) 0.6801 calculate D2E/DX2 analytically ! ! D80 D(25,24,29,30) -178.6353 calculate D2E/DX2 analytically ! ! D81 D(24,25,26,27) 0.1121 calculate D2E/DX2 analytically ! ! D82 D(24,25,26,33) 179.5055 calculate D2E/DX2 analytically ! ! D83 D(34,25,26,27) -178.883 calculate D2E/DX2 analytically ! ! D84 D(34,25,26,33) 0.5104 calculate D2E/DX2 analytically ! ! D85 D(25,26,27,28) 0.2483 calculate D2E/DX2 analytically ! ! D86 D(25,26,27,32) 179.6651 calculate D2E/DX2 analytically ! ! D87 D(33,26,27,28) -179.1429 calculate D2E/DX2 analytically ! ! D88 D(33,26,27,32) 0.2739 calculate D2E/DX2 analytically ! ! D89 D(26,27,28,29) -0.1422 calculate D2E/DX2 analytically ! ! D90 D(26,27,28,31) 179.352 calculate D2E/DX2 analytically ! ! D91 D(32,27,28,29) -179.5592 calculate D2E/DX2 analytically ! ! D92 D(32,27,28,31) -0.0651 calculate D2E/DX2 analytically ! ! D93 D(27,28,29,24) -0.3241 calculate D2E/DX2 analytically ! ! D94 D(27,28,29,30) 178.9957 calculate D2E/DX2 analytically ! ! D95 D(31,28,29,24) -179.8204 calculate D2E/DX2 analytically ! ! D96 D(31,28,29,30) -0.5005 calculate D2E/DX2 analytically ! ! D97 D(1,35,36,37) -176.5942 calculate D2E/DX2 analytically ! ! D98 D(1,35,36,45) 2.7649 calculate D2E/DX2 analytically ! ! D99 D(46,35,36,37) 0.3483 calculate D2E/DX2 analytically ! ! D100 D(46,35,36,45) 179.7074 calculate D2E/DX2 analytically ! ! D101 D(35,36,37,38) -179.786 calculate D2E/DX2 analytically ! ! D102 D(45,36,37,38) 0.8153 calculate D2E/DX2 analytically ! ! D103 D(36,37,38,39) 179.976 calculate D2E/DX2 analytically ! ! D104 D(36,37,38,43) -58.6112 calculate D2E/DX2 analytically ! ! D105 D(36,37,38,44) 58.6278 calculate D2E/DX2 analytically ! ! D106 D(37,38,39,40) -179.9631 calculate D2E/DX2 analytically ! ! D107 D(37,38,39,41) -60.1693 calculate D2E/DX2 analytically ! ! D108 D(37,38,39,42) 60.2532 calculate D2E/DX2 analytically ! ! D109 D(43,38,39,40) 60.0917 calculate D2E/DX2 analytically ! ! D110 D(43,38,39,41) 179.8855 calculate D2E/DX2 analytically ! ! D111 D(43,38,39,42) -59.6919 calculate D2E/DX2 analytically ! ! D112 D(44,38,39,40) -60.0804 calculate D2E/DX2 analytically ! ! D113 D(44,38,39,41) 59.7134 calculate D2E/DX2 analytically ! ! D114 D(44,38,39,42) -179.864 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 15 0 0.039913 -0.168784 0.057995 2 6 0 -0.017278 0.029233 1.883409 3 6 0 0.855803 -0.725048 2.677749 4 6 0 0.817006 -0.599273 4.060989 5 6 0 -0.082641 0.273975 4.666351 6 6 0 -0.949066 1.025942 3.881945 7 6 0 -0.917434 0.905529 2.495479 8 1 0 -1.601627 1.494102 1.897713 9 1 0 -1.653700 1.706444 4.345305 10 1 0 -0.108471 0.366433 5.745837 11 1 0 1.494196 -1.188087 4.668390 12 1 0 1.555513 -1.403158 2.204221 13 6 0 -1.476033 0.619197 -0.585484 14 6 0 -2.704324 -0.027319 -0.404838 15 6 0 -3.872670 0.537986 -0.899163 16 6 0 -3.829770 1.754744 -1.574586 17 6 0 -2.613950 2.403265 -1.753642 18 6 0 -1.440477 1.839360 -1.260849 19 1 0 -0.498115 2.349614 -1.411142 20 1 0 -2.573549 3.349233 -2.280165 21 1 0 -4.742307 2.194104 -1.959689 22 1 0 -4.817614 0.027649 -0.756377 23 1 0 -2.746251 -0.973017 0.121306 24 6 0 1.460299 0.857540 -0.477004 25 6 0 2.082149 0.548037 -1.687282 26 6 0 3.138320 1.324171 -2.149013 27 6 0 3.582070 2.412813 -1.404516 28 6 0 2.970654 2.721428 -0.193577 29 6 0 1.914907 1.944958 0.271813 30 1 0 1.455395 2.182274 1.223088 31 1 0 3.320008 3.561935 0.394218 32 1 0 4.409312 3.014299 -1.762676 33 1 0 3.621274 1.072734 -3.085706 34 1 0 1.742652 -0.311639 -2.252074 35 6 0 0.045797 -1.761283 -0.563662 36 6 0 1.142977 -2.631463 -0.343601 37 8 0 0.994229 -3.837343 -0.982348 38 6 0 2.065286 -4.777958 -0.803479 39 6 0 1.709797 -6.029419 -1.580338 40 1 0 2.502240 -6.773825 -1.469420 41 1 0 0.776966 -6.464171 -1.215614 42 1 0 1.592011 -5.809577 -2.643430 43 1 0 2.998489 -4.334802 -1.158312 44 1 0 2.187968 -4.986848 0.261775 45 8 0 2.149674 -2.386829 0.324348 46 1 0 -0.792175 -2.065681 -1.170478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.837013 0.000000 3 C 2.799682 1.400781 0.000000 4 C 4.100385 2.415141 1.389488 0.000000 5 C 4.631199 2.794448 2.415215 1.392261 0.000000 6 C 4.126505 2.419877 2.788119 2.406739 1.389763 7 C 2.830546 1.397428 2.415859 2.779125 2.410068 8 H 2.973955 2.157824 3.401771 3.861576 3.385467 9 H 4.976527 3.398800 3.871756 3.391394 2.150178 10 H 5.714895 3.878192 3.396221 2.151234 1.083746 11 H 4.940613 3.394487 2.141168 1.083615 2.150358 12 H 2.902932 2.151357 1.083353 2.153882 3.399765 13 C 1.825670 2.927705 4.230029 5.322820 5.444492 14 C 2.786585 3.529799 4.760638 5.715812 5.716726 15 C 4.089496 4.781797 6.062014 6.920226 6.738618 16 C 4.619494 5.428647 6.796052 7.674218 7.428523 17 C 4.115878 5.060323 6.439159 7.388954 7.222030 18 C 2.821976 3.897231 5.230837 6.274163 6.279001 19 H 2.964821 4.058255 5.292039 6.353715 6.435590 20 H 4.967254 5.906967 7.276066 8.203463 7.994744 21 H 5.702974 6.463897 7.833653 8.657799 8.324890 22 H 4.929234 5.478293 6.674386 7.439690 7.203237 23 H 2.900604 3.399530 4.423989 5.325184 5.413616 24 C 1.832229 2.905319 3.580848 4.809315 5.401418 25 C 2.780387 4.174516 4.709370 5.996626 6.717893 26 C 4.086554 5.281580 5.718987 6.903061 7.610958 27 C 4.620656 5.426529 5.826114 6.825686 7.406765 28 C 4.123816 4.526535 4.959366 5.810902 6.239514 29 C 2.833589 3.162370 3.746887 4.694289 5.108263 30 H 2.981360 2.690794 3.305763 4.024702 4.226490 31 H 4.978989 5.082828 5.446562 6.084889 6.374937 32 H 5.704254 6.465234 6.806432 7.738064 8.307792 33 H 4.924467 6.246604 6.640578 7.857148 8.628522 34 H 2.873351 4.507302 5.025989 6.387043 7.179084 35 C 1.709546 3.032834 3.498091 4.830366 5.613538 36 C 2.728153 3.658562 3.584055 4.861735 5.919741 37 O 3.930822 4.917939 4.806439 5.995978 7.068974 38 C 5.107716 5.887744 5.477945 6.533197 7.749494 39 C 6.310284 7.189409 6.855433 7.880871 9.053548 40 H 7.212671 7.991936 7.516480 8.458755 9.695400 41 H 6.465078 7.238720 6.935563 7.889308 8.985491 42 H 6.444009 7.561335 7.396579 8.526261 9.656446 43 H 5.252455 6.114877 5.686545 6.778949 8.041199 44 H 5.279149 5.714358 5.076863 5.963588 7.227186 45 O 3.072745 3.600515 3.158182 4.351304 5.560225 46 H 2.408264 3.783564 4.395678 5.666398 6.328191 6 7 8 9 10 6 C 0.000000 7 C 1.392044 0.000000 8 H 2.140603 1.082526 0.000000 9 H 1.083648 2.146021 2.457337 0.000000 10 H 2.148406 3.392620 4.278926 2.478881 0.000000 11 H 3.389683 3.862735 4.945190 4.288582 2.479106 12 H 3.871459 3.395634 4.295997 4.955088 4.294570 13 C 4.516753 3.144257 2.635812 5.052361 6.482264 14 C 4.750452 3.531999 2.971936 5.164649 6.687622 15 C 5.625349 4.515761 3.727507 5.813223 7.639021 16 C 6.213158 5.076248 4.133935 6.307354 8.328509 17 C 6.035619 4.814189 3.896636 6.213276 8.165066 18 C 5.229863 3.905844 3.181461 5.611782 7.282679 19 H 5.474690 4.186036 3.591401 5.906414 7.436880 20 H 6.782936 5.614373 4.673415 6.887796 8.910130 21 H 7.062433 6.011539 5.023289 7.037773 9.175399 22 H 6.121787 5.153313 4.420096 6.233446 8.035520 23 H 4.622565 3.536976 3.248456 5.120092 6.355104 24 C 4.983356 3.806780 3.926816 5.802783 6.436302 25 C 6.358690 5.159534 5.226608 7.189615 7.751326 26 C 7.291647 6.180267 6.234738 8.079959 8.589969 27 C 7.099386 6.142264 6.214456 7.808501 8.302730 28 C 5.903283 5.064162 5.175478 6.558680 7.092507 29 C 4.698935 3.747968 3.900363 5.420810 6.045721 30 H 3.766703 2.979828 3.205321 4.431830 5.118419 31 H 6.067989 5.424731 5.546072 6.617529 7.113756 32 H 8.032902 7.138138 7.200057 8.705057 9.154197 33 H 8.332968 7.195656 7.231232 9.134925 9.612805 34 H 6.830861 5.576452 5.627223 7.689816 8.237295 35 C 5.340580 4.171097 4.401126 6.245909 6.660387 36 C 5.967286 4.981565 5.438440 6.973139 6.901794 37 O 7.147677 6.184220 6.592233 8.131973 8.009754 38 C 8.045171 7.216770 7.751221 9.076800 8.607179 39 C 9.310435 8.462159 8.925566 10.308730 9.893728 40 H 10.069011 9.294465 9.825372 11.090438 10.481366 41 H 9.223128 8.423520 8.870436 10.177961 9.793006 42 H 9.785801 8.820337 9.174150 10.764182 10.555309 43 H 8.350147 7.493044 8.029725 9.403686 8.911907 44 H 7.687670 7.025174 7.683752 8.731196 8.000387 45 O 5.822860 4.996057 5.622221 6.883940 6.486310 46 H 5.925346 4.720490 4.768760 6.737582 7.363291 11 12 13 14 15 11 H 0.000000 12 H 2.474296 0.000000 13 C 6.300137 4.589406 0.000000 14 C 6.686747 5.181344 1.399755 0.000000 15 C 7.923396 6.547076 2.418441 1.388870 0.000000 16 C 8.716628 7.297465 2.794256 2.410537 1.392314 17 C 8.427168 6.894778 2.417095 2.781219 2.407026 18 C 7.275549 5.612182 1.395056 2.411339 2.782077 19 H 7.310631 5.601030 2.152296 3.395558 3.864161 20 H 9.242090 7.729430 3.395524 3.864590 3.390868 21 H 9.708996 8.363073 3.877798 3.392000 2.150282 22 H 8.411007 7.171408 3.397836 2.143034 1.083398 23 H 6.221222 4.798825 2.155957 1.083019 2.143200 24 C 5.537221 3.508389 2.947987 4.258200 5.359188 25 C 6.614709 4.385009 3.725545 4.988589 6.006754 26 C 7.449266 5.375337 4.922790 6.245411 7.164788 27 C 7.362465 5.629525 5.428838 6.817063 7.703474 28 C 6.411158 4.976371 4.934166 6.309169 7.217780 29 C 5.415058 3.882428 3.740465 5.068040 6.070157 30 H 4.819848 3.718597 3.782515 4.983543 5.966231 31 H 6.645663 5.571508 5.711526 7.057889 7.908964 32 H 8.216845 6.587440 6.462165 7.854869 8.687289 33 H 8.352351 6.195219 5.695555 6.957756 7.824712 34 H 6.980166 4.591841 3.742180 4.823765 5.838156 35 C 5.459009 3.173118 2.825443 3.254999 4.555610 36 C 5.227499 2.858378 4.181449 4.646185 5.959091 37 O 6.260940 4.049015 5.110816 5.341263 6.545008 38 C 6.569222 4.549221 6.458927 6.743638 7.970429 39 C 7.907691 5.979045 7.439310 7.542643 8.646314 40 H 8.359984 6.575409 8.441846 8.588189 9.717368 41 H 7.935552 6.157538 7.459703 7.362731 8.411270 42 H 8.650459 6.551152 7.414659 7.543493 8.555510 43 H 6.790815 4.688640 6.700118 7.186390 8.427576 44 H 5.859195 4.125038 6.750592 6.998273 8.282687 45 O 4.553826 2.203307 4.796847 5.446126 6.805891 46 H 6.331670 4.164034 2.831687 2.897833 4.042542 16 17 18 19 20 16 C 0.000000 17 C 1.389553 0.000000 18 C 2.411288 1.392075 0.000000 19 H 3.388289 2.144048 1.082124 0.000000 20 H 2.149029 1.083380 2.145361 2.462086 0.000000 21 H 1.083544 2.148513 3.393568 4.282319 2.478011 22 H 2.151316 3.390313 3.865468 4.947556 4.288435 23 H 3.389800 3.864223 3.394829 4.294460 4.947599 24 C 5.476723 4.540769 3.161153 2.633303 5.072657 25 C 6.034867 5.049715 3.776010 3.159065 5.465687 26 C 7.004972 5.865950 4.692508 3.849629 6.061644 27 C 7.442939 6.205856 5.057219 4.080680 6.287709 28 C 7.006242 5.807137 4.623331 3.695006 5.957028 29 C 6.037109 4.982275 3.690367 2.969640 5.350778 30 H 5.995226 5.046715 3.830615 3.283805 5.465068 31 H 7.632918 6.416204 5.326230 4.393985 6.475460 32 H 8.336925 7.049798 5.987682 4.964697 7.010016 33 H 7.633261 6.513273 5.434992 4.626441 6.648848 34 H 5.981706 5.157434 3.967573 3.579172 5.659714 35 C 5.329581 5.082694 3.957236 4.232439 5.993724 36 C 6.744060 6.438261 5.244410 5.352005 7.302847 37 O 7.408991 7.249761 6.183067 6.378823 8.127745 38 C 8.833034 8.623690 7.502564 7.598852 9.473680 39 C 9.554058 9.478132 8.481980 8.666700 10.334211 40 H 10.622707 10.510717 9.474992 9.604304 11.353292 41 H 9.428756 9.508902 8.594634 8.907686 10.424112 42 H 9.367875 9.269984 8.343485 8.512318 10.068150 43 H 9.158656 8.789507 7.604946 7.547952 9.557748 44 H 9.221413 9.040691 7.879157 7.989829 9.930949 45 O 7.517468 7.067896 5.767383 5.697070 7.873673 46 H 4.897544 4.861114 3.959522 4.431616 5.807408 21 22 23 24 25 21 H 0.000000 22 H 2.479347 0.000000 23 H 4.283158 2.462154 0.000000 24 C 6.515910 6.338688 4.626443 0.000000 25 C 7.025450 6.981698 5.375690 1.395443 0.000000 26 C 7.930757 8.180298 6.712644 2.414355 1.389632 27 C 8.345736 8.755786 7.337549 2.789456 2.409795 28 C 7.930132 8.260164 6.814035 2.415694 2.782845 29 C 7.025680 7.075315 5.501238 1.396378 2.411931 30 H 6.967189 6.921801 5.368763 2.155286 3.396145 31 H 8.509569 8.946280 7.578902 3.395776 3.866331 32 H 9.190411 9.750327 8.405364 3.873142 3.391728 33 H 8.513218 8.816621 7.417237 3.394325 2.144715 34 H 6.958372 6.737159 5.120606 2.144196 1.083186 35 C 6.365526 5.185574 2.980952 2.977678 3.277532 36 C 7.780386 6.539870 4.253548 3.505943 3.577254 37 O 8.381014 6.983319 4.838761 4.744947 4.572971 38 C 9.812736 8.394664 6.203522 5.677274 5.398853 39 C 10.459440 8.942822 6.951198 6.979241 6.588855 40 H 11.538959 10.017422 7.982884 7.765840 7.337139 41 H 10.294744 8.582188 6.659819 7.390531 7.148220 42 H 10.229858 8.872286 7.060920 7.011505 6.447768 43 H 10.158186 8.960133 6.777983 5.458079 4.996159 44 H 10.223976 8.675251 6.362160 5.935670 5.868985 45 O 8.584939 7.452568 5.100016 3.412233 3.558743 46 H 5.862778 4.556058 2.584769 3.754967 3.919228 26 27 28 29 30 26 C 0.000000 27 C 1.391521 0.000000 28 C 2.409184 1.391204 0.000000 29 C 2.782537 2.410062 1.390717 0.000000 30 H 3.865183 3.388244 2.143277 1.082772 0.000000 31 H 3.392436 2.150489 1.083514 2.145671 2.463183 32 H 2.149700 1.083694 2.148856 3.391856 4.281667 33 H 1.083448 2.150290 3.392036 3.865927 4.948517 34 H 2.152763 3.394769 3.865863 3.389972 4.287059 35 C 4.647264 5.534921 5.365301 4.234125 4.553140 36 C 4.784135 5.702582 5.658300 4.681692 5.071902 37 O 5.709593 6.777876 6.895353 5.987952 6.427473 38 C 6.340177 7.373539 7.578421 6.810027 7.274872 39 C 7.512613 8.649139 8.949312 8.189213 8.680772 40 H 8.151318 9.250112 9.592029 8.910332 9.410483 41 H 8.191795 9.311560 9.499056 8.615150 9.009359 42 H 7.316138 8.550026 8.982232 8.290700 8.879094 43 H 5.746740 6.777278 7.121929 6.531063 7.108057 44 H 6.822319 7.712006 7.761280 6.937190 7.270289 45 O 4.567981 5.298801 5.199668 4.338462 4.708127 46 H 5.281801 6.264640 6.166818 5.049131 5.368972 31 32 33 34 35 31 H 0.000000 32 H 2.477636 0.000000 33 H 4.289143 2.478121 0.000000 34 H 4.949292 4.290973 2.478034 0.000000 35 C 6.322550 6.579064 5.213099 2.798485 0.000000 36 C 6.606211 6.675129 5.232798 3.063244 1.417548 37 O 7.877404 7.695239 5.952675 3.821377 2.320527 38 C 8.518370 8.193521 6.469951 4.706434 3.638155 39 C 9.923997 9.439781 7.507360 5.757196 4.692495 40 H 10.534221 9.976487 8.089073 6.553576 5.655093 41 H 10.468115 10.165364 8.269963 6.313513 4.803832 42 H 10.001926 9.304499 7.188862 5.513907 4.806755 43 H 8.054327 7.507660 5.774440 4.354226 3.961691 44 H 8.624428 8.546996 7.069550 5.326849 3.959105 45 O 6.063197 6.215611 5.075692 3.333171 2.367735 46 H 7.143416 7.294681 5.744240 3.266782 1.078463 36 37 38 39 40 36 C 0.000000 37 O 1.372687 0.000000 38 C 2.381088 1.436633 0.000000 39 C 3.660178 2.382189 1.515267 0.000000 40 H 4.502691 3.336804 2.148928 1.092890 0.000000 41 H 3.947660 2.646100 2.161698 1.091883 1.771123 42 H 3.948576 2.646931 2.161861 1.091957 1.771042 43 H 2.647271 2.072556 1.092320 2.170382 2.508363 44 H 2.646946 2.072249 1.092453 2.170018 2.507805 45 O 1.232656 2.268589 2.645111 4.133978 4.752645 46 H 2.179139 2.522978 3.956794 4.705217 5.754055 41 42 43 44 45 41 H 0.000000 42 H 1.769590 0.000000 43 H 3.077769 2.521650 0.000000 44 H 2.521128 3.077704 1.760328 0.000000 45 O 4.569522 4.564416 2.591016 2.601054 0.000000 46 H 4.670220 4.676610 4.417940 4.412008 3.315436 46 46 H 0.000000 Stoichiometry C22H21O2P Framework group C1[X(C22H21O2P)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.213570 0.034460 -0.198845 2 6 0 -0.691807 -1.651241 0.352804 3 6 0 0.268288 -2.463801 0.969370 4 6 0 -0.071220 -3.747018 1.380178 5 6 0 -1.361381 -4.233094 1.186258 6 6 0 -2.317668 -3.429470 0.577040 7 6 0 -1.985844 -2.142930 0.161716 8 1 0 -2.739898 -1.530282 -0.315701 9 1 0 -3.323574 -3.800904 0.420572 10 1 0 -1.619248 -5.235331 1.508020 11 1 0 0.677998 -4.370031 1.854256 12 1 0 1.271235 -2.082900 1.119925 13 6 0 -1.551720 0.606095 -1.301414 14 6 0 -1.654782 0.054356 -2.583707 15 6 0 -2.650745 0.481970 -3.452133 16 6 0 -3.556412 1.460254 -3.050553 17 6 0 -3.461622 2.008954 -1.777446 18 6 0 -2.464008 1.584027 -0.904476 19 1 0 -2.395204 2.022289 0.082532 20 1 0 -4.161937 2.772036 -1.459675 21 1 0 -4.332621 1.792714 -3.729550 22 1 0 -2.719632 0.050370 -4.443459 23 1 0 -0.955412 -0.708548 -2.902752 24 6 0 -0.280401 1.057366 1.319793 25 6 0 0.484090 2.223825 1.366565 26 6 0 0.433243 3.048545 2.483850 27 6 0 -0.379235 2.713033 3.562573 28 6 0 -1.137781 1.547444 3.524403 29 6 0 -1.086997 0.719236 2.408344 30 1 0 -1.667990 -0.194342 2.393609 31 1 0 -1.763648 1.277217 4.366585 32 1 0 -0.414158 3.353939 4.435736 33 1 0 1.035856 3.948367 2.516048 34 1 0 1.127665 2.468679 0.530413 35 6 0 1.235308 0.191400 -1.092527 36 6 0 2.495892 -0.071074 -0.499672 37 8 0 3.541167 0.181473 -1.352836 38 6 0 4.854556 -0.065474 -0.825638 39 6 0 5.854845 0.271122 -1.912909 40 1 0 6.870979 0.095529 -1.550902 41 1 0 5.693821 -0.348241 -2.797595 42 1 0 5.772545 1.318850 -2.209324 43 1 0 5.007121 0.546862 0.065951 44 1 0 4.929724 -1.111456 -0.519494 45 8 0 2.696419 -0.469841 0.649335 46 1 0 1.161649 0.544083 -2.109027 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2097276 0.1567885 0.1541797 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 859 symmetry adapted cartesian basis functions of A symmetry. There are 809 symmetry adapted basis functions of A symmetry. 809 basis functions, 1232 primitive gaussians, 859 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2270.3009804422 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 809 RedAO= T EigKep= 1.26D-06 NBF= 809 NBsUse= 803 1.00D-06 EigRej= 9.89D-07 NBFU= 803 Initial guess from the checkpoint file: "/scratch/webmo-13362/124567/Gau-8359.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1343.09697884 A.U. after 2 cycles NFock= 2 Conv=0.58D-08 -V/T= 2.0036 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 803 NBasis= 809 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 803 NOA= 92 NOB= 92 NVA= 711 NVB= 711 **** Warning!!: The largest alpha MO coefficient is 0.14866670D+03 PrsmSu: requested number of processors reduced to: 4 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 4 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 6.54D-14 1.00D-09 XBig12= 3.43D+02 4.97D+00. AX will form 48 AO Fock derivatives at one time. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. 141 vectors produced by pass 1 Test12= 6.54D-14 1.00D-09 XBig12= 9.50D+01 1.33D+00. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. 138 vectors produced by pass 2 Test12= 6.54D-14 1.00D-09 XBig12= 7.24D-01 7.27D-02. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. 138 vectors produced by pass 3 Test12= 6.54D-14 1.00D-09 XBig12= 3.95D-03 5.36D-03. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. 138 vectors produced by pass 4 Test12= 6.54D-14 1.00D-09 XBig12= 1.15D-05 2.44D-04. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. 137 vectors produced by pass 5 Test12= 6.54D-14 1.00D-09 XBig12= 1.88D-08 9.10D-06. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. 112 vectors produced by pass 6 Test12= 6.54D-14 1.00D-09 XBig12= 3.71D-11 3.52D-07. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. 51 vectors produced by pass 7 Test12= 6.54D-14 1.00D-09 XBig12= 2.34D-12 8.27D-08. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. 8 vectors produced by pass 8 Test12= 6.54D-14 1.00D-09 XBig12= 3.33D-14 9.76D-09. 6 vectors produced by pass 9 Test12= 6.54D-14 1.00D-09 XBig12= 1.43D-14 7.34D-09. 6 vectors produced by pass 10 Test12= 6.54D-14 1.00D-09 XBig12= 1.93D-13 2.38D-08. 6 vectors produced by pass 11 Test12= 6.54D-14 1.00D-09 XBig12= 2.70D-13 3.63D-08. 6 vectors produced by pass 12 Test12= 6.54D-14 1.00D-09 XBig12= 2.34D-13 3.03D-08. 6 vectors produced by pass 13 Test12= 6.54D-14 1.00D-09 XBig12= 1.74D-13 2.35D-08. 6 vectors produced by pass 14 Test12= 6.54D-14 1.00D-09 XBig12= 4.96D-14 1.24D-08. 6 vectors produced by pass 15 Test12= 6.54D-14 1.00D-09 XBig12= 1.11D-13 1.98D-08. 6 vectors produced by pass 16 Test12= 6.54D-14 1.00D-09 XBig12= 1.77D-13 2.15D-08. 4 vectors produced by pass 17 Test12= 6.54D-14 1.00D-09 XBig12= 1.83D-14 8.73D-09. 4 vectors produced by pass 18 Test12= 6.54D-14 1.00D-09 XBig12= 1.40D-13 1.73D-08. 4 vectors produced by pass 19 Test12= 6.54D-14 1.00D-09 XBig12= 5.57D-14 1.22D-08. 4 vectors produced by pass 20 Test12= 6.54D-14 1.00D-09 XBig12= 5.65D-14 1.56D-08. 4 vectors produced by pass 21 Test12= 6.54D-14 1.00D-09 XBig12= 1.18D-13 1.96D-08. 4 vectors produced by pass 22 Test12= 6.54D-14 1.00D-09 XBig12= 5.80D-14 1.52D-08. 4 vectors produced by pass 23 Test12= 6.54D-14 1.00D-09 XBig12= 5.71D-14 1.32D-08. 4 vectors produced by pass 24 Test12= 6.54D-14 1.00D-09 XBig12= 5.15D-14 1.24D-08. 4 vectors produced by pass 25 Test12= 6.54D-14 1.00D-09 XBig12= 7.57D-14 1.46D-08. 4 vectors produced by pass 26 Test12= 6.54D-14 1.00D-09 XBig12= 3.57D-14 1.15D-08. 4 vectors produced by pass 27 Test12= 6.54D-14 1.00D-09 XBig12= 3.66D-14 9.76D-09. 4 vectors produced by pass 28 Test12= 6.54D-14 1.00D-09 XBig12= 4.80D-14 1.06D-08. 4 vectors produced by pass 29 Test12= 6.54D-14 1.00D-09 XBig12= 3.52D-14 9.85D-09. 4 vectors produced by pass 30 Test12= 6.54D-14 1.00D-09 XBig12= 5.12D-14 1.28D-08. 4 vectors produced by pass 31 Test12= 6.54D-14 1.00D-09 XBig12= 8.94D-14 1.60D-08. 4 vectors produced by pass 32 Test12= 6.54D-14 1.00D-09 XBig12= 5.42D-14 1.25D-08. 4 vectors produced by pass 33 Test12= 6.54D-14 1.00D-09 XBig12= 2.58D-14 1.06D-08. 4 vectors produced by pass 34 Test12= 6.54D-14 1.00D-09 XBig12= 9.65D-14 1.52D-08. 4 vectors produced by pass 35 Test12= 6.54D-14 1.00D-09 XBig12= 6.11D-14 1.52D-08. 4 vectors produced by pass 36 Test12= 6.54D-14 1.00D-09 XBig12= 1.06D-13 1.76D-08. 4 vectors produced by pass 37 Test12= 6.54D-14 1.00D-09 XBig12= 5.74D-14 1.47D-08. 4 vectors produced by pass 38 Test12= 6.54D-14 1.00D-09 XBig12= 7.46D-14 1.37D-08. 4 vectors produced by pass 39 Test12= 6.54D-14 1.00D-09 XBig12= 4.60D-14 1.06D-08. 4 vectors produced by pass 40 Test12= 6.54D-14 1.00D-09 XBig12= 7.36D-14 1.44D-08. 4 vectors produced by pass 41 Test12= 6.54D-14 1.00D-09 XBig12= 4.13D-14 1.07D-08. 4 vectors produced by pass 42 Test12= 6.54D-14 1.00D-09 XBig12= 5.09D-14 1.30D-08. 4 vectors produced by pass 43 Test12= 6.54D-14 1.00D-09 XBig12= 3.36D-14 8.06D-09. 4 vectors produced by pass 44 Test12= 6.54D-14 1.00D-09 XBig12= 7.41D-14 1.36D-08. 4 vectors produced by pass 45 Test12= 6.54D-14 1.00D-09 XBig12= 6.04D-14 1.63D-08. 4 vectors produced by pass 46 Test12= 6.54D-14 1.00D-09 XBig12= 5.74D-14 1.23D-08. 4 vectors produced by pass 47 Test12= 6.54D-14 1.00D-09 XBig12= 7.61D-14 1.46D-08. 4 vectors produced by pass 48 Test12= 6.54D-14 1.00D-09 XBig12= 5.30D-14 1.17D-08. 4 vectors produced by pass 49 Test12= 6.54D-14 1.00D-09 XBig12= 5.73D-14 1.35D-08. 4 vectors produced by pass 50 Test12= 6.54D-14 1.00D-09 XBig12= 5.32D-14 1.17D-08. 4 vectors produced by pass 51 Test12= 6.54D-14 1.00D-09 XBig12= 3.72D-14 9.05D-09. 4 vectors produced by pass 52 Test12= 6.54D-14 1.00D-09 XBig12= 3.69D-14 8.62D-09. 4 vectors produced by pass 53 Test12= 6.54D-14 1.00D-09 XBig12= 2.96D-14 9.52D-09. 4 vectors produced by pass 54 Test12= 6.54D-14 1.00D-09 XBig12= 3.87D-14 8.43D-09. 4 vectors produced by pass 55 Test12= 6.54D-14 1.00D-09 XBig12= 2.21D-14 7.13D-09. 4 vectors produced by pass 56 Test12= 6.54D-14 1.00D-09 XBig12= 4.02D-14 9.18D-09. 4 vectors produced by pass 57 Test12= 6.54D-14 1.00D-09 XBig12= 1.93D-14 7.24D-09. 4 vectors produced by pass 58 Test12= 6.54D-14 1.00D-09 XBig12= 3.32D-14 9.48D-09. 4 vectors produced by pass 59 Test12= 6.54D-14 1.00D-09 XBig12= 7.99D-14 1.44D-08. 4 vectors produced by pass 60 Test12= 6.54D-14 1.00D-09 XBig12= 5.52D-14 1.41D-08. 4 vectors produced by pass 61 Test12= 6.54D-14 1.00D-09 XBig12= 5.27D-14 1.08D-08. 4 vectors produced by pass 62 Test12= 6.54D-14 1.00D-09 XBig12= 3.15D-14 8.49D-09. 4 vectors produced by pass 63 Test12= 6.54D-14 1.00D-09 XBig12= 2.27D-14 7.95D-09. 4 vectors produced by pass 64 Test12= 6.54D-14 1.00D-09 XBig12= 3.12D-14 8.20D-09. 4 vectors produced by pass 65 Test12= 6.54D-14 1.00D-09 XBig12= 5.12D-14 1.29D-08. 4 vectors produced by pass 66 Test12= 6.54D-14 1.00D-09 XBig12= 4.19D-14 1.33D-08. 4 vectors produced by pass 67 Test12= 6.54D-14 1.00D-09 XBig12= 5.87D-14 1.15D-08. 4 vectors produced by pass 68 Test12= 6.54D-14 1.00D-09 XBig12= 2.63D-14 7.98D-09. 4 vectors produced by pass 69 Test12= 6.54D-14 1.00D-09 XBig12= 4.71D-14 1.02D-08. 4 vectors produced by pass 70 Test12= 6.54D-14 1.00D-09 XBig12= 2.90D-14 8.06D-09. 4 vectors produced by pass 71 Test12= 6.54D-14 1.00D-09 XBig12= 2.40D-14 8.50D-09. 4 vectors produced by pass 72 Test12= 6.54D-14 1.00D-09 XBig12= 5.13D-14 1.09D-08. 4 vectors produced by pass 73 Test12= 6.54D-14 1.00D-09 XBig12= 6.14D-14 1.32D-08. 4 vectors produced by pass 74 Test12= 6.54D-14 1.00D-09 XBig12= 3.83D-14 1.08D-08. 4 vectors produced by pass 75 Test12= 6.54D-14 1.00D-09 XBig12= 3.42D-14 1.04D-08. 4 vectors produced by pass 76 Test12= 6.54D-14 1.00D-09 XBig12= 3.28D-14 9.10D-09. 4 vectors produced by pass 77 Test12= 6.54D-14 1.00D-09 XBig12= 3.27D-14 9.46D-09. 4 vectors produced by pass 78 Test12= 6.54D-14 1.00D-09 XBig12= 2.17D-14 8.28D-09. 4 vectors produced by pass 79 Test12= 6.54D-14 1.00D-09 XBig12= 1.45D-14 5.50D-09. 4 vectors produced by pass 80 Test12= 6.54D-14 1.00D-09 XBig12= 3.00D-14 7.96D-09. 4 vectors produced by pass 81 Test12= 6.54D-14 1.00D-09 XBig12= 1.35D-14 5.68D-09. 4 vectors produced by pass 82 Test12= 6.54D-14 1.00D-09 XBig12= 3.82D-14 9.20D-09. 4 vectors produced by pass 83 Test12= 6.54D-14 1.00D-09 XBig12= 1.95D-14 7.51D-09. 4 vectors produced by pass 84 Test12= 6.54D-14 1.00D-09 XBig12= 3.98D-14 1.06D-08. 4 vectors produced by pass 85 Test12= 6.54D-14 1.00D-09 XBig12= 3.65D-14 8.58D-09. 4 vectors produced by pass 86 Test12= 6.54D-14 1.00D-09 XBig12= 1.38D-14 6.30D-09. 4 vectors produced by pass 87 Test12= 6.54D-14 1.00D-09 XBig12= 2.82D-14 9.18D-09. 4 vectors produced by pass 88 Test12= 6.54D-14 1.00D-09 XBig12= 3.54D-14 8.24D-09. 4 vectors produced by pass 89 Test12= 6.54D-14 1.00D-09 XBig12= 2.76D-14 8.07D-09. 4 vectors produced by pass 90 Test12= 6.54D-14 1.00D-09 XBig12= 2.78D-14 8.23D-09. 4 vectors produced by pass 91 Test12= 6.54D-14 1.00D-09 XBig12= 2.68D-14 8.55D-09. 4 vectors produced by pass 92 Test12= 6.54D-14 1.00D-09 XBig12= 2.01D-14 7.36D-09. 4 vectors produced by pass 93 Test12= 6.54D-14 1.00D-09 XBig12= 2.57D-14 8.79D-09. 4 vectors produced by pass 94 Test12= 6.54D-14 1.00D-09 XBig12= 1.06D-14 5.18D-09. 4 vectors produced by pass 95 Test12= 6.54D-14 1.00D-09 XBig12= 4.77D-14 1.23D-08. 4 vectors produced by pass 96 Test12= 6.54D-14 1.00D-09 XBig12= 1.88D-14 6.76D-09. 4 vectors produced by pass 97 Test12= 6.54D-14 1.00D-09 XBig12= 2.14D-14 8.62D-09. 4 vectors produced by pass 98 Test12= 6.54D-14 1.00D-09 XBig12= 3.72D-14 8.10D-09. 4 vectors produced by pass 99 Test12= 6.54D-14 1.00D-09 XBig12= 3.09D-14 7.88D-09. 4 vectors produced by pass100 Test12= 6.54D-14 1.00D-09 XBig12= 3.55D-14 8.75D-09. 4 vectors produced by pass101 Test12= 6.54D-14 1.00D-09 XBig12= 2.88D-14 7.93D-09. 4 vectors produced by pass102 Test12= 6.54D-14 1.00D-09 XBig12= 1.23D-14 5.11D-09. 4 vectors produced by pass103 Test12= 6.54D-14 1.00D-09 XBig12= 3.95D-14 9.04D-09. 4 vectors produced by pass104 Test12= 6.54D-14 1.00D-09 XBig12= 1.20D-14 4.83D-09. 4 vectors produced by pass105 Test12= 6.54D-14 1.00D-09 XBig12= 1.74D-14 6.63D-09. 4 vectors produced by pass106 Test12= 6.54D-14 1.00D-09 XBig12= 4.43D-14 9.23D-09. 4 vectors produced by pass107 Test12= 6.54D-14 1.00D-09 XBig12= 2.56D-14 7.60D-09. 4 vectors produced by pass108 Test12= 6.54D-14 1.00D-09 XBig12= 7.35D-15 5.13D-09. 4 vectors produced by pass109 Test12= 6.54D-14 1.00D-09 XBig12= 3.63D-14 1.04D-08. 4 vectors produced by pass110 Test12= 6.54D-14 1.00D-09 XBig12= 1.58D-14 5.55D-09. 4 vectors produced by pass111 Test12= 6.54D-14 1.00D-09 XBig12= 2.52D-14 7.75D-09. 4 vectors produced by pass112 Test12= 6.54D-14 1.00D-09 XBig12= 2.70D-14 8.00D-09. 4 vectors produced by pass113 Test12= 6.54D-14 1.00D-09 XBig12= 3.34D-15 3.07D-09. 4 vectors produced by pass114 Test12= 6.54D-14 1.00D-09 XBig12= 2.36D-14 7.72D-09. 4 vectors produced by pass115 Test12= 6.54D-14 1.00D-09 XBig12= 9.13D-15 4.91D-09. 4 vectors produced by pass116 Test12= 6.54D-14 1.00D-09 XBig12= 2.55D-14 7.53D-09. 4 vectors produced by pass117 Test12= 6.54D-14 1.00D-09 XBig12= 1.96D-14 6.92D-09. 4 vectors produced by pass118 Test12= 6.54D-14 1.00D-09 XBig12= 1.97D-14 7.07D-09. 4 vectors produced by pass119 Test12= 6.54D-14 1.00D-09 XBig12= 1.82D-14 5.71D-09. 4 vectors produced by pass120 Test12= 6.54D-14 1.00D-09 XBig12= 1.29D-14 4.90D-09. 4 vectors produced by pass121 Test12= 6.54D-14 1.00D-09 XBig12= 1.14D-14 5.58D-09. 4 vectors produced by pass122 Test12= 6.54D-14 1.00D-09 XBig12= 2.75D-14 8.98D-09. 4 vectors produced by pass123 Test12= 6.54D-14 1.00D-09 XBig12= 1.61D-14 7.65D-09. 4 vectors produced by pass124 Test12= 6.54D-14 1.00D-09 XBig12= 4.13D-14 9.26D-09. 4 vectors produced by pass125 Test12= 6.54D-14 1.00D-09 XBig12= 2.25D-14 7.92D-09. 4 vectors produced by pass126 Test12= 6.54D-14 1.00D-09 XBig12= 2.33D-14 7.41D-09. 4 vectors produced by pass127 Test12= 6.54D-14 1.00D-09 XBig12= 2.59D-14 8.05D-09. 4 vectors produced by pass128 Test12= 6.54D-14 1.00D-09 XBig12= 9.50D-15 4.18D-09. 4 vectors produced by pass129 Test12= 6.54D-14 1.00D-09 XBig12= 3.42D-14 7.83D-09. 4 vectors produced by pass130 Test12= 6.54D-14 1.00D-09 XBig12= 2.12D-14 9.78D-09. 4 vectors produced by pass131 Test12= 6.54D-14 1.00D-09 XBig12= 9.69D-15 4.32D-09. 4 vectors produced by pass132 Test12= 6.54D-14 1.00D-09 XBig12= 3.54D-14 1.24D-08. 4 vectors produced by pass133 Test12= 6.54D-14 1.00D-09 XBig12= 1.58D-14 5.24D-09. 4 vectors produced by pass134 Test12= 6.54D-14 1.00D-09 XBig12= 2.09D-14 7.99D-09. 4 vectors produced by pass135 Test12= 6.54D-14 1.00D-09 XBig12= 2.08D-14 6.59D-09. 4 vectors produced by pass136 Test12= 6.54D-14 1.00D-09 XBig12= 2.08D-14 6.93D-09. 4 vectors produced by pass137 Test12= 6.54D-14 1.00D-09 XBig12= 2.45D-14 8.17D-09. 4 vectors produced by pass138 Test12= 6.54D-14 1.00D-09 XBig12= 4.45D-14 8.78D-09. 4 vectors produced by pass139 Test12= 6.54D-14 1.00D-09 XBig12= 9.09D-15 5.04D-09. 4 vectors produced by pass140 Test12= 6.54D-14 1.00D-09 XBig12= 2.24D-14 7.37D-09. 4 vectors produced by pass141 Test12= 6.54D-14 1.00D-09 XBig12= 1.47D-14 5.73D-09. 4 vectors produced by pass142 Test12= 6.54D-14 1.00D-09 XBig12= 2.27D-14 7.90D-09. 4 vectors produced by pass143 Test12= 6.54D-14 1.00D-09 XBig12= 2.22D-14 6.39D-09. 4 vectors produced by pass144 Test12= 6.54D-14 1.00D-09 XBig12= 2.75D-14 8.81D-09. 4 vectors produced by pass145 Test12= 6.54D-14 1.00D-09 XBig12= 3.93D-14 8.13D-09. 4 vectors produced by pass146 Test12= 6.54D-14 1.00D-09 XBig12= 1.05D-14 5.51D-09. 4 vectors produced by pass147 Test12= 6.54D-14 1.00D-09 XBig12= 2.85D-14 9.48D-09. 4 vectors produced by pass148 Test12= 6.54D-14 1.00D-09 XBig12= 2.69D-14 8.97D-09. 4 vectors produced by pass149 Test12= 6.54D-14 1.00D-09 XBig12= 1.16D-14 5.49D-09. 4 vectors produced by pass150 Test12= 6.54D-14 1.00D-09 XBig12= 1.29D-14 4.64D-09. 4 vectors produced by pass151 Test12= 6.54D-14 1.00D-09 XBig12= 2.18D-14 6.30D-09. 4 vectors produced by pass152 Test12= 6.54D-14 1.00D-09 XBig12= 1.59D-14 5.73D-09. 4 vectors produced by pass153 Test12= 6.54D-14 1.00D-09 XBig12= 3.26D-14 7.52D-09. 4 vectors produced by pass154 Test12= 6.54D-14 1.00D-09 XBig12= 1.31D-14 4.81D-09. 4 vectors produced by pass155 Test12= 6.54D-14 1.00D-09 XBig12= 3.18D-14 7.09D-09. 4 vectors produced by pass156 Test12= 6.54D-14 1.00D-09 XBig12= 1.61D-14 5.57D-09. 4 vectors produced by pass157 Test12= 6.54D-14 1.00D-09 XBig12= 2.44D-14 6.41D-09. 4 vectors produced by pass158 Test12= 6.54D-14 1.00D-09 XBig12= 1.02D-14 4.54D-09. 4 vectors produced by pass159 Test12= 6.54D-14 1.00D-09 XBig12= 1.13D-14 4.34D-09. 4 vectors produced by pass160 Test12= 6.54D-14 1.00D-09 XBig12= 4.12D-14 9.90D-09. 4 vectors produced by pass161 Test12= 6.54D-14 1.00D-09 XBig12= 2.06D-14 6.47D-09. 4 vectors produced by pass162 Test12= 6.54D-14 1.00D-09 XBig12= 1.85D-14 5.57D-09. 4 vectors produced by pass163 Test12= 6.54D-14 1.00D-09 XBig12= 8.99D-15 4.69D-09. 4 vectors produced by pass164 Test12= 6.54D-14 1.00D-09 XBig12= 1.57D-14 5.54D-09. 4 vectors produced by pass165 Test12= 6.54D-14 1.00D-09 XBig12= 3.39D-14 7.24D-09. 4 vectors produced by pass166 Test12= 6.54D-14 1.00D-09 XBig12= 1.07D-14 4.16D-09. 4 vectors produced by pass167 Test12= 6.54D-14 1.00D-09 XBig12= 2.62D-14 7.37D-09. 4 vectors produced by pass168 Test12= 6.54D-14 1.00D-09 XBig12= 1.06D-14 4.42D-09. 4 vectors produced by pass169 Test12= 6.54D-14 1.00D-09 XBig12= 2.07D-14 5.97D-09. 4 vectors produced by pass170 Test12= 6.54D-14 1.00D-09 XBig12= 1.92D-14 5.47D-09. 4 vectors produced by pass171 Test12= 6.54D-14 1.00D-09 XBig12= 1.51D-14 5.24D-09. 4 vectors produced by pass172 Test12= 6.54D-14 1.00D-09 XBig12= 3.74D-14 1.01D-08. 4 vectors produced by pass173 Test12= 6.54D-14 1.00D-09 XBig12= 9.42D-15 4.45D-09. 4 vectors produced by pass174 Test12= 6.54D-14 1.00D-09 XBig12= 1.69D-14 5.98D-09. 4 vectors produced by pass175 Test12= 6.54D-14 1.00D-09 XBig12= 7.82D-15 3.39D-09. 4 vectors produced by pass176 Test12= 6.54D-14 1.00D-09 XBig12= 1.18D-14 4.98D-09. 4 vectors produced by pass177 Test12= 6.54D-14 1.00D-09 XBig12= 1.30D-14 5.42D-09. 4 vectors produced by pass178 Test12= 6.54D-14 1.00D-09 XBig12= 1.10D-14 4.58D-09. 4 vectors produced by pass179 Test12= 6.54D-14 1.00D-09 XBig12= 1.13D-14 4.38D-09. 4 vectors produced by pass180 Test12= 6.54D-14 1.00D-09 XBig12= 2.38D-14 7.95D-09. 4 vectors produced by pass181 Test12= 6.54D-14 1.00D-09 XBig12= 1.21D-14 5.35D-09. 4 vectors produced by pass182 Test12= 6.54D-14 1.00D-09 XBig12= 1.97D-14 6.88D-09. 4 vectors produced by pass183 Test12= 6.54D-14 1.00D-09 XBig12= 1.62D-14 6.50D-09. 4 vectors produced by pass184 Test12= 6.54D-14 1.00D-09 XBig12= 2.05D-14 6.80D-09. 4 vectors produced by pass185 Test12= 6.54D-14 1.00D-09 XBig12= 1.82D-14 5.82D-09. 4 vectors produced by pass186 Test12= 6.54D-14 1.00D-09 XBig12= 1.48D-14 5.06D-09. 4 vectors produced by pass187 Test12= 6.54D-14 1.00D-09 XBig12= 1.41D-14 6.09D-09. 4 vectors produced by pass188 Test12= 6.54D-14 1.00D-09 XBig12= 1.39D-14 4.84D-09. 4 vectors produced by pass189 Test12= 6.54D-14 1.00D-09 XBig12= 5.63D-15 3.47D-09. 4 vectors produced by pass190 Test12= 6.54D-14 1.00D-09 XBig12= 7.75D-15 3.79D-09. 4 vectors produced by pass191 Test12= 6.54D-14 1.00D-09 XBig12= 1.89D-14 5.93D-09. 4 vectors produced by pass192 Test12= 6.54D-14 1.00D-09 XBig12= 5.15D-15 3.34D-09. 4 vectors produced by pass193 Test12= 6.54D-14 1.00D-09 XBig12= 8.54D-15 4.92D-09. 4 vectors produced by pass194 Test12= 6.54D-14 1.00D-09 XBig12= 1.64D-14 6.17D-09. 4 vectors produced by pass195 Test12= 6.54D-14 1.00D-09 XBig12= 1.45D-14 6.11D-09. 4 vectors produced by pass196 Test12= 6.54D-14 1.00D-09 XBig12= 9.79D-15 4.22D-09. 4 vectors produced by pass197 Test12= 6.54D-14 1.00D-09 XBig12= 1.13D-14 4.68D-09. 4 vectors produced by pass198 Test12= 6.54D-14 1.00D-09 XBig12= 1.37D-14 5.84D-09. 4 vectors produced by pass199 Test12= 6.54D-14 1.00D-09 XBig12= 8.19D-15 4.00D-09. 4 vectors produced by pass200 Test12= 6.54D-14 1.00D-09 XBig12= 1.10D-14 4.76D-09. 4 vectors produced by pass201 Test12= 6.54D-14 1.00D-09 XBig12= 1.87D-14 7.02D-09. 4 vectors produced by pass202 Test12= 6.54D-14 1.00D-09 XBig12= 9.18D-15 5.05D-09. 4 vectors produced by pass203 Test12= 6.54D-14 1.00D-09 XBig12= 6.01D-15 3.32D-09. 4 vectors produced by pass204 Test12= 6.54D-14 1.00D-09 XBig12= 5.62D-15 4.20D-09. 4 vectors produced by pass205 Test12= 6.54D-14 1.00D-09 XBig12= 1.15D-14 5.08D-09. 4 vectors produced by pass206 Test12= 6.54D-14 1.00D-09 XBig12= 7.70D-15 3.92D-09. 4 vectors produced by pass207 Test12= 6.54D-14 1.00D-09 XBig12= 1.34D-14 6.06D-09. 4 vectors produced by pass208 Test12= 6.54D-14 1.00D-09 XBig12= 1.11D-14 4.33D-09. 4 vectors produced by pass209 Test12= 6.54D-14 1.00D-09 XBig12= 1.21D-14 5.66D-09. 4 vectors produced by pass210 Test12= 6.54D-14 1.00D-09 XBig12= 1.38D-14 4.74D-09. 4 vectors produced by pass211 Test12= 6.54D-14 1.00D-09 XBig12= 8.98D-15 4.56D-09. 4 vectors produced by pass212 Test12= 6.54D-14 1.00D-09 XBig12= 1.12D-14 4.38D-09. 4 vectors produced by pass213 Test12= 6.54D-14 1.00D-09 XBig12= 1.89D-14 5.50D-09. 4 vectors produced by pass214 Test12= 6.54D-14 1.00D-09 XBig12= 1.32D-14 4.73D-09. 4 vectors produced by pass215 Test12= 6.54D-14 1.00D-09 XBig12= 1.47D-14 4.99D-09. 4 vectors produced by pass216 Test12= 6.54D-14 1.00D-09 XBig12= 7.59D-15 3.84D-09. 4 vectors produced by pass217 Test12= 6.54D-14 1.00D-09 XBig12= 6.07D-15 3.55D-09. 4 vectors produced by pass218 Test12= 6.54D-14 1.00D-09 XBig12= 2.79D-15 2.41D-09. 4 vectors produced by pass219 Test12= 6.54D-14 1.00D-09 XBig12= 2.22D-14 6.28D-09. 4 vectors produced by pass220 Test12= 6.54D-14 1.00D-09 XBig12= 1.47D-14 4.71D-09. 4 vectors produced by pass221 Test12= 6.54D-14 1.00D-09 XBig12= 1.16D-14 4.56D-09. 4 vectors produced by pass222 Test12= 6.54D-14 1.00D-09 XBig12= 1.21D-14 5.73D-09. 4 vectors produced by pass223 Test12= 6.54D-14 1.00D-09 XBig12= 9.22D-15 4.31D-09. 4 vectors produced by pass224 Test12= 6.54D-14 1.00D-09 XBig12= 1.40D-14 5.51D-09. 4 vectors produced by pass225 Test12= 6.54D-14 1.00D-09 XBig12= 8.89D-15 3.59D-09. 4 vectors produced by pass226 Test12= 6.54D-14 1.00D-09 XBig12= 1.32D-14 4.76D-09. 4 vectors produced by pass227 Test12= 6.54D-14 1.00D-09 XBig12= 1.33D-14 5.01D-09. 4 vectors produced by pass228 Test12= 6.54D-14 1.00D-09 XBig12= 1.33D-14 5.44D-09. 4 vectors produced by pass229 Test12= 6.54D-14 1.00D-09 XBig12= 1.15D-14 4.51D-09. 3 vectors produced by pass230 Test12= 6.54D-14 1.00D-09 XBig12= 4.85D-15 2.86D-09. 3 vectors produced by pass231 Test12= 6.54D-14 1.00D-09 XBig12= 1.23D-14 4.16D-09. 3 vectors produced by pass232 Test12= 6.54D-14 1.00D-09 XBig12= 7.65D-15 4.39D-09. 3 vectors produced by pass233 Test12= 6.54D-14 1.00D-09 XBig12= 7.46D-15 3.23D-09. 3 vectors produced by pass234 Test12= 6.54D-14 1.00D-09 XBig12= 1.37D-14 4.98D-09. 3 vectors produced by pass235 Test12= 6.54D-14 1.00D-09 XBig12= 7.38D-15 3.39D-09. 3 vectors produced by pass236 Test12= 6.54D-14 1.00D-09 XBig12= 1.37D-14 4.10D-09. 3 vectors produced by pass237 Test12= 6.54D-14 1.00D-09 XBig12= 1.13D-14 4.24D-09. 3 vectors produced by pass238 Test12= 6.54D-14 1.00D-09 XBig12= 7.04D-15 4.01D-09. 3 vectors produced by pass239 Test12= 6.54D-14 1.00D-09 XBig12= 1.47D-14 5.36D-09. 3 vectors produced by pass240 Test12= 6.54D-14 1.00D-09 XBig12= 5.72D-15 2.72D-09. 3 vectors produced by pass241 Test12= 6.54D-14 1.00D-09 XBig12= 2.29D-14 6.12D-09. 3 vectors produced by pass242 Test12= 6.54D-14 1.00D-09 XBig12= 1.20D-14 4.58D-09. 2 vectors produced by pass243 Test12= 6.54D-14 1.00D-09 XBig12= 3.28D-15 2.30D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 1945 with 141 vectors. Isotropic polarizability for W= 0.000000 295.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -77.11372 -19.12594 -19.06131 -10.25944 -10.20460 Alpha occ. eigenvalues -- -10.20101 -10.19687 -10.19664 -10.19502 -10.19390 Alpha occ. eigenvalues -- -10.19312 -10.19303 -10.19251 -10.19031 -10.18852 Alpha occ. eigenvalues -- -10.18830 -10.18657 -10.18632 -10.18492 -10.18483 Alpha occ. eigenvalues -- -10.18390 -10.18056 -10.17853 -10.15000 -10.12870 Alpha occ. eigenvalues -- -6.60485 -4.76683 -4.76548 -4.76424 -1.06045 Alpha occ. eigenvalues -- -0.97179 -0.88481 -0.87392 -0.86858 -0.80430 Alpha occ. eigenvalues -- -0.77083 -0.76576 -0.76310 -0.75851 -0.75830 Alpha occ. eigenvalues -- -0.75752 -0.72096 -0.66441 -0.63057 -0.62299 Alpha occ. eigenvalues -- -0.62288 -0.61435 -0.61065 -0.60843 -0.57520 Alpha occ. eigenvalues -- -0.54120 -0.53842 -0.53305 -0.51235 -0.48478 Alpha occ. eigenvalues -- -0.47591 -0.47285 -0.46959 -0.46661 -0.46499 Alpha occ. eigenvalues -- -0.46415 -0.45482 -0.44451 -0.44115 -0.43637 Alpha occ. eigenvalues -- -0.43217 -0.42867 -0.42609 -0.40088 -0.39348 Alpha occ. eigenvalues -- -0.39024 -0.38462 -0.38166 -0.38065 -0.37962 Alpha occ. eigenvalues -- -0.36900 -0.36293 -0.35881 -0.35282 -0.34765 Alpha occ. eigenvalues -- -0.34572 -0.33901 -0.32564 -0.28142 -0.27966 Alpha occ. eigenvalues -- -0.27699 -0.27125 -0.26828 -0.26739 -0.26377 Alpha occ. eigenvalues -- -0.24372 -0.19511 Alpha virt. eigenvalues -- -0.04907 -0.04396 -0.04014 -0.03613 -0.02253 Alpha virt. eigenvalues -- -0.01871 -0.00819 0.00319 0.00517 0.01416 Alpha virt. eigenvalues -- 0.01981 0.02336 0.02470 0.02869 0.03038 Alpha virt. eigenvalues -- 0.03578 0.04090 0.04130 0.04622 0.04734 Alpha virt. eigenvalues -- 0.05277 0.05391 0.05699 0.05838 0.06362 Alpha virt. eigenvalues -- 0.06506 0.06680 0.07364 0.07735 0.08179 Alpha virt. eigenvalues -- 0.08639 0.08729 0.09206 0.09307 0.09483 Alpha virt. eigenvalues -- 0.09761 0.10236 0.10240 0.10606 0.10799 Alpha virt. eigenvalues -- 0.11239 0.11576 0.11749 0.11932 0.12405 Alpha virt. eigenvalues -- 0.12734 0.12801 0.13143 0.13377 0.13596 Alpha virt. eigenvalues -- 0.13770 0.14233 0.14582 0.14650 0.14843 Alpha virt. eigenvalues -- 0.15321 0.15465 0.15908 0.16213 0.16414 Alpha virt. eigenvalues -- 0.16547 0.16773 0.17027 0.17378 0.17379 Alpha virt. eigenvalues -- 0.17529 0.17718 0.17803 0.18380 0.18490 Alpha virt. eigenvalues -- 0.18806 0.19247 0.19623 0.19684 0.19909 Alpha virt. eigenvalues -- 0.20297 0.20353 0.20578 0.20938 0.21072 Alpha virt. eigenvalues -- 0.21259 0.21337 0.21553 0.21983 0.22098 Alpha virt. eigenvalues -- 0.22314 0.22416 0.22611 0.22856 0.23599 Alpha virt. eigenvalues -- 0.23674 0.23918 0.24292 0.24529 0.24650 Alpha virt. eigenvalues -- 0.24841 0.25129 0.25262 0.25431 0.25614 Alpha virt. eigenvalues -- 0.25957 0.26076 0.26334 0.26753 0.27085 Alpha virt. eigenvalues -- 0.27288 0.27411 0.27495 0.27953 0.28273 Alpha virt. eigenvalues -- 0.28383 0.28667 0.29225 0.29443 0.29835 Alpha virt. eigenvalues -- 0.29987 0.30296 0.30610 0.30842 0.31241 Alpha virt. eigenvalues -- 0.31418 0.31902 0.32241 0.32664 0.33028 Alpha virt. eigenvalues -- 0.33250 0.33578 0.34139 0.34549 0.34777 Alpha virt. eigenvalues -- 0.35166 0.35719 0.36473 0.36615 0.37464 Alpha virt. eigenvalues -- 0.37771 0.38409 0.38823 0.39198 0.40387 Alpha virt. eigenvalues -- 0.40695 0.41435 0.43061 0.43435 0.43722 Alpha virt. eigenvalues -- 0.45214 0.45389 0.46254 0.46791 0.47061 Alpha virt. eigenvalues -- 0.47785 0.48084 0.48827 0.49270 0.49398 Alpha virt. eigenvalues -- 0.50053 0.50223 0.50622 0.50861 0.50979 Alpha virt. eigenvalues -- 0.51082 0.51625 0.51872 0.52370 0.52455 Alpha virt. eigenvalues -- 0.52977 0.53539 0.53922 0.54059 0.54689 Alpha virt. eigenvalues -- 0.55041 0.55574 0.56292 0.56662 0.57156 Alpha virt. eigenvalues -- 0.57439 0.57690 0.58358 0.58519 0.59145 Alpha virt. eigenvalues -- 0.59301 0.59506 0.60258 0.60628 0.61260 Alpha virt. eigenvalues -- 0.61395 0.61964 0.62260 0.62879 0.63057 Alpha virt. eigenvalues -- 0.63421 0.63754 0.64022 0.64207 0.64502 Alpha virt. eigenvalues -- 0.64736 0.64979 0.65274 0.65587 0.65926 Alpha virt. eigenvalues -- 0.66287 0.66600 0.66967 0.67428 0.67600 Alpha virt. eigenvalues -- 0.67792 0.68512 0.69106 0.69421 0.69872 Alpha virt. eigenvalues -- 0.70024 0.70042 0.70230 0.70607 0.71044 Alpha virt. eigenvalues -- 0.71224 0.71629 0.72369 0.72921 0.72977 Alpha virt. eigenvalues -- 0.73404 0.73667 0.74135 0.74825 0.75196 Alpha virt. eigenvalues -- 0.75615 0.75852 0.76118 0.76574 0.76833 Alpha virt. eigenvalues -- 0.77082 0.77391 0.77549 0.77928 0.78267 Alpha virt. eigenvalues -- 0.78563 0.78893 0.79529 0.79665 0.80059 Alpha virt. eigenvalues -- 0.80149 0.80258 0.80714 0.81020 0.81189 Alpha virt. eigenvalues -- 0.81648 0.81965 0.82190 0.82696 0.83105 Alpha virt. eigenvalues -- 0.83164 0.83604 0.83818 0.84345 0.85193 Alpha virt. eigenvalues -- 0.85553 0.86021 0.86728 0.87443 0.88392 Alpha virt. eigenvalues -- 0.88656 0.89188 0.89847 0.90211 0.90705 Alpha virt. eigenvalues -- 0.91913 0.92176 0.92827 0.93410 0.94134 Alpha virt. eigenvalues -- 0.94670 0.95489 0.96169 0.96635 0.97515 Alpha virt. eigenvalues -- 0.98478 0.98958 0.99635 0.99890 1.00714 Alpha virt. eigenvalues -- 1.00844 1.01240 1.02072 1.02300 1.02407 Alpha virt. eigenvalues -- 1.03716 1.03779 1.05583 1.06591 1.07901 Alpha virt. eigenvalues -- 1.09220 1.09349 1.10930 1.11957 1.13551 Alpha virt. eigenvalues -- 1.13960 1.14702 1.15008 1.15927 1.16351 Alpha virt. eigenvalues -- 1.16723 1.17669 1.18448 1.19404 1.19568 Alpha virt. eigenvalues -- 1.19996 1.20839 1.21467 1.22149 1.22509 Alpha virt. eigenvalues -- 1.23025 1.23397 1.24300 1.24426 1.24874 Alpha virt. eigenvalues -- 1.25468 1.26062 1.26644 1.26909 1.27277 Alpha virt. eigenvalues -- 1.27748 1.28753 1.28931 1.29656 1.30002 Alpha virt. eigenvalues -- 1.30810 1.31770 1.32199 1.32981 1.33578 Alpha virt. eigenvalues -- 1.33891 1.34323 1.34795 1.35280 1.35854 Alpha virt. eigenvalues -- 1.36201 1.36575 1.37033 1.37522 1.37923 Alpha virt. eigenvalues -- 1.38421 1.38712 1.39162 1.39458 1.40110 Alpha virt. eigenvalues -- 1.41589 1.42832 1.44646 1.45349 1.45859 Alpha virt. eigenvalues -- 1.47173 1.47570 1.48661 1.48916 1.49878 Alpha virt. eigenvalues -- 1.50277 1.51994 1.53926 1.54623 1.55007 Alpha virt. eigenvalues -- 1.55908 1.56073 1.56225 1.56846 1.57057 Alpha virt. eigenvalues -- 1.57173 1.58613 1.58940 1.59230 1.60182 Alpha virt. eigenvalues -- 1.60313 1.60822 1.62348 1.63597 1.63959 Alpha virt. eigenvalues -- 1.64675 1.65521 1.66912 1.67426 1.68118 Alpha virt. eigenvalues -- 1.68212 1.70150 1.71538 1.72417 1.74005 Alpha virt. eigenvalues -- 1.74724 1.75356 1.75992 1.77259 1.78755 Alpha virt. eigenvalues -- 1.79323 1.79709 1.80074 1.80372 1.81282 Alpha virt. eigenvalues -- 1.81891 1.85881 1.86836 1.88080 1.89545 Alpha virt. eigenvalues -- 1.90780 1.91931 1.93447 1.93847 1.95549 Alpha virt. eigenvalues -- 1.97995 1.99714 2.00659 2.01216 2.04359 Alpha virt. eigenvalues -- 2.06454 2.08711 2.09774 2.10729 2.13794 Alpha virt. eigenvalues -- 2.14448 2.15286 2.15612 2.16162 2.19362 Alpha virt. eigenvalues -- 2.20138 2.20794 2.22146 2.23947 2.24285 Alpha virt. eigenvalues -- 2.25437 2.26869 2.28384 2.29003 2.31575 Alpha virt. eigenvalues -- 2.32242 2.32813 2.33526 2.34015 2.35836 Alpha virt. eigenvalues -- 2.36070 2.37201 2.37892 2.40294 2.41497 Alpha virt. eigenvalues -- 2.41603 2.43073 2.46177 2.47127 2.48746 Alpha virt. eigenvalues -- 2.49572 2.51017 2.51863 2.52910 2.56271 Alpha virt. eigenvalues -- 2.57950 2.58671 2.59131 2.61406 2.63358 Alpha virt. eigenvalues -- 2.65828 2.66381 2.66890 2.67065 2.68757 Alpha virt. eigenvalues -- 2.69349 2.69596 2.70821 2.70849 2.72200 Alpha virt. eigenvalues -- 2.72962 2.73994 2.74083 2.74195 2.75233 Alpha virt. eigenvalues -- 2.75416 2.76029 2.76504 2.76831 2.77295 Alpha virt. eigenvalues -- 2.78030 2.78897 2.79767 2.82774 2.83212 Alpha virt. eigenvalues -- 2.83292 2.83923 2.84125 2.84279 2.84830 Alpha virt. eigenvalues -- 2.85349 2.85656 2.86358 2.88358 2.88826 Alpha virt. eigenvalues -- 2.89459 2.90428 2.91201 2.92257 2.92993 Alpha virt. eigenvalues -- 2.93341 2.94776 2.95464 2.95968 2.96622 Alpha virt. eigenvalues -- 2.98223 2.99318 3.00882 3.01053 3.03454 Alpha virt. eigenvalues -- 3.04572 3.06174 3.10747 3.10983 3.11752 Alpha virt. eigenvalues -- 3.12296 3.12606 3.12900 3.13776 3.14477 Alpha virt. eigenvalues -- 3.15162 3.16273 3.17505 3.17965 3.19503 Alpha virt. eigenvalues -- 3.19930 3.20523 3.21746 3.22612 3.23967 Alpha virt. eigenvalues -- 3.24253 3.25325 3.26372 3.26479 3.27059 Alpha virt. eigenvalues -- 3.28601 3.28944 3.29464 3.29644 3.29916 Alpha virt. eigenvalues -- 3.30254 3.31297 3.31480 3.32271 3.32510 Alpha virt. eigenvalues -- 3.33201 3.33585 3.34082 3.34984 3.35500 Alpha virt. eigenvalues -- 3.36090 3.36850 3.37155 3.37614 3.39151 Alpha virt. eigenvalues -- 3.39698 3.40606 3.41504 3.42174 3.42759 Alpha virt. eigenvalues -- 3.43046 3.44102 3.45013 3.45557 3.46355 Alpha virt. eigenvalues -- 3.47810 3.48332 3.49875 3.50228 3.50852 Alpha virt. eigenvalues -- 3.51003 3.51891 3.52539 3.52871 3.53313 Alpha virt. eigenvalues -- 3.53646 3.54283 3.55580 3.56022 3.57313 Alpha virt. eigenvalues -- 3.57719 3.58009 3.58111 3.59175 3.59375 Alpha virt. eigenvalues -- 3.59863 3.60123 3.60751 3.61351 3.62071 Alpha virt. eigenvalues -- 3.62656 3.63448 3.63611 3.64453 3.64868 Alpha virt. eigenvalues -- 3.65913 3.67021 3.69502 3.69851 3.70176 Alpha virt. eigenvalues -- 3.70938 3.73109 3.73769 3.74254 3.74614 Alpha virt. eigenvalues -- 3.74742 3.75804 3.76398 3.76526 3.76981 Alpha virt. eigenvalues -- 3.77033 3.77435 3.77624 3.78888 3.80504 Alpha virt. eigenvalues -- 3.81764 3.84473 3.85211 3.86799 3.87214 Alpha virt. eigenvalues -- 3.87475 3.88364 3.88815 3.89752 3.90683 Alpha virt. eigenvalues -- 3.91514 3.92427 3.92772 3.93516 3.93715 Alpha virt. eigenvalues -- 3.94578 3.95274 3.96174 3.96457 3.97514 Alpha virt. eigenvalues -- 3.98374 3.98911 3.99491 3.99736 4.00953 Alpha virt. eigenvalues -- 4.04806 4.05407 4.06806 4.09158 4.10569 Alpha virt. eigenvalues -- 4.16306 4.21132 4.22729 4.24595 4.24960 Alpha virt. eigenvalues -- 4.25613 4.44508 4.47245 4.48123 4.51860 Alpha virt. eigenvalues -- 4.52143 4.52961 4.53349 4.58635 4.63146 Alpha virt. eigenvalues -- 4.64546 4.65424 4.79414 4.81700 4.82154 Alpha virt. eigenvalues -- 4.83106 4.83989 4.84336 5.09829 5.20638 Alpha virt. eigenvalues -- 5.27246 5.28008 5.28437 5.41924 5.50006 Alpha virt. eigenvalues -- 5.84638 6.14219 6.88454 6.97300 6.99128 Alpha virt. eigenvalues -- 7.05980 7.10439 7.15969 7.28476 7.34752 Alpha virt. eigenvalues -- 7.51676 7.56272 7.68821 14.47598 14.50032 Alpha virt. eigenvalues -- 14.52983 23.68666 23.69375 23.70767 23.93037 Alpha virt. eigenvalues -- 23.97524 23.98604 23.99147 23.99734 24.00210 Alpha virt. eigenvalues -- 24.00835 24.01288 24.05357 24.07239 24.07706 Alpha virt. eigenvalues -- 24.08532 24.09670 24.10304 24.11310 24.12125 Alpha virt. eigenvalues -- 24.12938 24.12968 24.16710 50.05677 50.09421 Alpha virt. eigenvalues -- 163.90826 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 23.774438 -0.994919 -0.340846 0.940017 -0.141080 -0.130922 2 C -0.994919 7.992364 -0.245214 -0.698124 -0.449479 -1.006988 3 C -0.340846 -0.245214 6.867090 -0.768282 -0.159134 0.671236 4 C 0.940017 -0.698124 -0.768282 7.421790 0.515598 -0.733493 5 C -0.141080 -0.449479 -0.159134 0.515598 5.333192 0.651732 6 C -0.130922 -1.006988 0.671236 -0.733493 0.651732 6.781848 7 C -2.512838 0.471723 -0.327814 -0.396908 -0.032923 -0.128060 8 H -0.048565 0.043689 -0.003519 -0.002682 0.010873 -0.104142 9 H 0.001027 0.017883 0.003105 0.010458 -0.062265 0.388277 10 H -0.000937 0.008676 0.005076 -0.046348 0.419481 -0.040565 11 H -0.000387 0.010341 -0.034221 0.416228 -0.066537 0.007213 12 H -0.022574 -0.019090 0.369114 -0.033627 0.021451 -0.004909 13 C -0.989985 -0.873865 0.088306 0.232315 -0.045029 -0.222277 14 C -0.852264 0.410006 -0.234757 -0.208948 0.050992 0.089882 15 C 0.151049 0.159075 0.028265 -0.011135 -0.009064 -0.050425 16 C -0.122977 -0.018094 -0.004187 -0.004294 0.002173 0.009827 17 C 0.885667 0.165523 -0.017721 0.004775 -0.002784 -0.016288 18 C -1.158064 0.387796 0.088646 -0.013171 -0.022001 -0.112539 19 H -0.071731 -0.012834 -0.000640 0.000609 -0.000202 -0.001285 20 H -0.001032 0.000197 -0.000029 -0.000004 0.000009 0.000208 21 H -0.000773 0.000385 -0.000017 0.000001 0.000003 -0.000056 22 H -0.002434 0.000808 -0.000211 0.000024 0.000006 -0.000406 23 H -0.030826 -0.007159 -0.000623 -0.000190 0.000041 0.004232 24 C -1.613852 -0.119569 0.201605 -0.314607 -0.006886 0.246160 25 C -0.273521 -0.097154 0.019811 0.051654 0.005310 -0.024234 26 C -0.226197 0.104914 -0.051019 -0.011813 -0.001176 0.005435 27 C -0.062441 -0.053139 0.017772 0.012072 0.000155 -0.004172 28 C 0.200718 -0.135560 -0.080084 0.040679 0.008732 -0.076560 29 C -1.199628 0.064228 0.141178 0.023390 0.016848 -0.037660 30 H -0.067078 -0.025304 0.016269 -0.009892 -0.000326 0.024275 31 H -0.000275 -0.002462 0.000439 -0.000089 0.000108 0.000362 32 H -0.001230 0.000065 0.000008 0.000007 0.000003 -0.000021 33 H -0.003566 -0.000096 0.000123 0.000002 -0.000001 0.000010 34 H -0.019273 0.004322 -0.001894 -0.000722 -0.000010 0.000305 35 C -3.081042 1.479407 -0.481288 -0.697773 0.028210 0.118142 36 C 1.261573 -1.097801 0.496075 0.541457 -0.015978 -0.078065 37 O -0.061766 -0.033914 0.007649 0.018223 0.001285 -0.001154 38 C 0.114797 -0.078533 0.022906 0.037352 0.001761 -0.003798 39 C -0.018302 0.007423 0.000911 -0.001825 -0.000281 0.000102 40 H 0.000035 0.000072 -0.000040 -0.000021 0.000000 0.000000 41 H 0.000323 0.000083 -0.000233 -0.000036 0.000000 0.000002 42 H -0.000094 -0.000041 0.000103 0.000009 0.000000 0.000000 43 H 0.006446 0.000921 -0.002657 -0.000345 0.000015 0.000039 44 H -0.012417 0.002697 0.002310 -0.001487 -0.000187 -0.000063 45 O 0.123785 -0.076578 -0.025242 0.022171 0.001921 -0.012293 46 H -0.063551 -0.038414 0.007108 0.000118 -0.000406 -0.000317 7 8 9 10 11 12 1 P -2.512838 -0.048565 0.001027 -0.000937 -0.000387 -0.022574 2 C 0.471723 0.043689 0.017883 0.008676 0.010341 -0.019090 3 C -0.327814 -0.003519 0.003105 0.005076 -0.034221 0.369114 4 C -0.396908 -0.002682 0.010458 -0.046348 0.416228 -0.033627 5 C -0.032923 0.010873 -0.062265 0.419481 -0.066537 0.021451 6 C -0.128060 -0.104142 0.388277 -0.040565 0.007213 -0.004909 7 C 7.750955 0.408053 -0.020510 -0.009070 0.004540 -0.006142 8 H 0.408053 0.570107 -0.003793 -0.000494 0.000087 0.000377 9 H -0.020510 -0.003793 0.586288 -0.005679 -0.000395 0.000070 10 H -0.009070 -0.000494 -0.005679 0.587991 -0.005670 -0.000338 11 H 0.004540 0.000087 -0.000395 -0.005670 0.580791 -0.003900 12 H -0.006142 0.000377 0.000070 -0.000338 -0.003900 0.493774 13 C 0.209556 -0.072814 -0.002127 0.000082 0.000054 0.002463 14 C 0.698533 0.012398 0.000422 -0.000051 0.000078 0.000435 15 C -0.193557 0.018909 0.000216 -0.000039 0.000026 0.000610 16 C 0.060518 -0.000908 0.000051 0.000000 0.000000 -0.000054 17 C -0.208850 0.018878 0.000394 -0.000002 0.000005 0.000236 18 C -0.175712 0.033225 0.001168 -0.000007 0.000126 0.002627 19 H 0.003040 -0.000802 0.000002 0.000000 0.000000 -0.000014 20 H 0.000032 -0.000034 0.000000 0.000000 0.000000 0.000000 21 H -0.000159 0.000010 0.000000 0.000000 0.000000 0.000000 22 H -0.000146 -0.000046 0.000000 0.000000 0.000000 0.000000 23 H 0.008593 -0.000903 0.000015 0.000000 -0.000001 -0.000065 24 C 0.559020 -0.005501 0.000227 0.000463 0.000634 0.012014 25 C 0.014925 -0.005278 -0.000067 -0.000011 -0.000271 -0.006262 26 C 0.051989 -0.001386 0.000006 -0.000001 -0.000028 -0.003888 27 C -0.008942 0.000154 0.000001 0.000002 0.000012 0.000223 28 C -0.027762 0.002341 -0.000257 -0.000014 -0.000240 0.000309 29 C 0.146438 -0.001001 -0.000537 -0.000111 -0.000482 -0.000465 30 H 0.006694 -0.001345 -0.000041 0.000007 -0.000014 -0.000070 31 H 0.001409 0.000003 0.000000 0.000000 0.000000 0.000003 32 H -0.000087 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000089 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.002658 -0.000007 0.000000 0.000000 0.000000 -0.000078 35 C 0.949039 0.000430 -0.000194 0.000013 -0.000791 -0.023078 36 C -0.628005 0.002139 0.000160 -0.000002 0.001177 0.034461 37 O -0.008001 0.000001 0.000000 0.000000 0.000000 0.000666 38 C -0.019402 0.000032 0.000001 0.000000 0.000070 0.000664 39 C -0.000001 0.000001 0.000000 0.000000 -0.000002 -0.000203 40 H 0.000003 0.000000 0.000000 0.000000 0.000000 -0.000001 41 H -0.000018 0.000000 0.000000 0.000000 0.000000 0.000001 42 H 0.000006 0.000000 0.000000 0.000000 0.000000 0.000000 43 H -0.000086 0.000000 0.000000 0.000000 0.000000 -0.000001 44 H 0.000308 0.000000 0.000000 0.000000 0.000001 -0.000042 45 O 0.005865 -0.000021 -0.000002 0.000004 0.000090 0.000104 46 H -0.005378 -0.000157 0.000000 0.000000 0.000000 -0.000535 13 14 15 16 17 18 1 P -0.989985 -0.852264 0.151049 -0.122977 0.885667 -1.158064 2 C -0.873865 0.410006 0.159075 -0.018094 0.165523 0.387796 3 C 0.088306 -0.234757 0.028265 -0.004187 -0.017721 0.088646 4 C 0.232315 -0.208948 -0.011135 -0.004294 0.004775 -0.013171 5 C -0.045029 0.050992 -0.009064 0.002173 -0.002784 -0.022001 6 C -0.222277 0.089882 -0.050425 0.009827 -0.016288 -0.112539 7 C 0.209556 0.698533 -0.193557 0.060518 -0.208850 -0.175712 8 H -0.072814 0.012398 0.018909 -0.000908 0.018878 0.033225 9 H -0.002127 0.000422 0.000216 0.000051 0.000394 0.001168 10 H 0.000082 -0.000051 -0.000039 0.000000 -0.000002 -0.000007 11 H 0.000054 0.000078 0.000026 0.000000 0.000005 0.000126 12 H 0.002463 0.000435 0.000610 -0.000054 0.000236 0.002627 13 C 10.796399 -1.095202 -1.087448 -0.524475 -1.674982 0.324505 14 C -1.095202 7.965219 -0.815608 0.028100 0.355876 -0.663457 15 C -1.087448 -0.815608 7.320926 0.470614 -0.228084 0.369645 16 C -0.524475 0.028100 0.470614 5.262037 0.756567 -0.226506 17 C -1.674982 0.355876 -0.228084 0.756567 6.654554 -0.319747 18 C 0.324505 -0.663457 0.369645 -0.226506 -0.319747 7.063682 19 H 0.071112 0.010914 -0.016786 0.014098 -0.093121 0.388106 20 H 0.018309 -0.000041 0.011181 -0.061071 0.375940 -0.005165 21 H 0.004610 0.006701 -0.048429 0.419711 -0.035380 -0.008833 22 H 0.019508 -0.008720 0.381361 -0.061287 0.005681 0.004958 23 H -0.015642 0.389762 -0.056370 0.029748 -0.003700 0.002013 24 C -0.646076 0.189657 0.123684 -0.018987 -0.147580 0.251904 25 C 0.574541 -0.055959 -0.064612 0.006354 -0.169029 -0.042288 26 C 0.071049 0.100750 -0.021162 0.001057 0.001057 -0.188359 27 C -0.050929 -0.009926 0.000093 0.000321 -0.000282 0.062152 28 C 0.312989 -0.043832 -0.000900 -0.004574 -0.078262 -0.046843 29 C 0.287195 -0.122293 -0.053340 0.014610 -0.048183 0.314260 30 H -0.004483 -0.003392 -0.001333 -0.000153 0.001817 0.003803 31 H 0.002238 0.000064 0.000032 -0.000029 -0.000464 -0.002003 32 H 0.000432 -0.000028 -0.000003 0.000004 -0.000060 -0.000208 33 H 0.001293 -0.000195 0.000002 0.000004 -0.000103 -0.000519 34 H -0.007557 0.001502 -0.000311 -0.000380 0.000771 -0.004789 35 C -0.656025 1.087728 -0.110317 0.039244 -0.094039 -0.273665 36 C 0.223923 -0.888572 0.060079 -0.011412 0.057515 0.382147 37 O 0.017524 -0.009405 0.001096 0.000004 -0.000448 -0.000440 38 C 0.033142 -0.018473 0.004962 -0.000151 -0.000316 0.004425 39 C -0.006981 0.000524 -0.000391 0.000023 0.000178 0.001168 40 H -0.000021 0.000009 -0.000001 0.000000 0.000000 0.000000 41 H -0.000040 0.000096 0.000012 0.000000 -0.000001 0.000007 42 H 0.000145 -0.000060 -0.000005 0.000000 0.000000 -0.000020 43 H 0.000507 -0.000065 -0.000013 0.000000 -0.000011 -0.000026 44 H -0.000227 0.000083 0.000001 0.000001 0.000003 -0.000023 45 O 0.027061 0.008841 0.000572 -0.000087 -0.000574 -0.004354 46 H 0.118127 -0.035331 -0.008364 -0.000106 -0.003109 -0.002888 19 20 21 22 23 24 1 P -0.071731 -0.001032 -0.000773 -0.002434 -0.030826 -1.613852 2 C -0.012834 0.000197 0.000385 0.000808 -0.007159 -0.119569 3 C -0.000640 -0.000029 -0.000017 -0.000211 -0.000623 0.201605 4 C 0.000609 -0.000004 0.000001 0.000024 -0.000190 -0.314607 5 C -0.000202 0.000009 0.000003 0.000006 0.000041 -0.006886 6 C -0.001285 0.000208 -0.000056 -0.000406 0.004232 0.246160 7 C 0.003040 0.000032 -0.000159 -0.000146 0.008593 0.559020 8 H -0.000802 -0.000034 0.000010 -0.000046 -0.000903 -0.005501 9 H 0.000002 0.000000 0.000000 0.000000 0.000015 0.000227 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000463 11 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000634 12 H -0.000014 0.000000 0.000000 0.000000 -0.000065 0.012014 13 C 0.071112 0.018309 0.004610 0.019508 -0.015642 -0.646076 14 C 0.010914 -0.000041 0.006701 -0.008720 0.389762 0.189657 15 C -0.016786 0.011181 -0.048429 0.381361 -0.056370 0.123684 16 C 0.014098 -0.061071 0.419711 -0.061287 0.029748 -0.018987 17 C -0.093121 0.375940 -0.035380 0.005681 -0.003700 -0.147580 18 C 0.388106 -0.005165 -0.008833 0.004958 0.002013 0.251904 19 H 0.555398 -0.003657 -0.000477 0.000088 0.000338 -0.054047 20 H -0.003657 0.579643 -0.005579 -0.000391 0.000083 -0.001628 21 H -0.000477 -0.005579 0.583216 -0.005602 -0.000411 0.000023 22 H 0.000088 -0.000391 -0.005602 0.579456 -0.004367 -0.000090 23 H 0.000338 0.000083 -0.000411 -0.004367 0.542602 -0.003167 24 C -0.054047 -0.001628 0.000023 -0.000090 -0.003167 7.840176 25 C 0.030813 0.001049 -0.000052 0.000158 0.005694 -0.664882 26 C 0.013716 0.000414 -0.000012 0.000014 0.000791 -0.121898 27 C -0.001735 0.000022 0.000003 -0.000001 -0.000004 -0.275971 28 C 0.022953 0.000292 -0.000010 0.000010 0.000237 -1.164568 29 C 0.011914 0.000639 -0.000035 0.000121 0.002110 0.693433 30 H -0.000954 0.000001 0.000000 0.000000 -0.000032 0.036173 31 H -0.000039 0.000000 0.000000 0.000000 0.000000 0.019864 32 H 0.000015 0.000000 0.000000 0.000000 0.000000 0.004736 33 H -0.000047 0.000000 0.000000 0.000000 0.000000 0.015998 34 H -0.000606 0.000000 0.000000 0.000000 -0.000083 0.005150 35 C -0.005039 0.000133 0.000105 -0.000074 0.006697 0.434721 36 C -0.002872 -0.000059 0.000009 -0.000378 -0.006456 -0.078254 37 O 0.000003 0.000000 0.000000 -0.000001 -0.000070 0.001355 38 C -0.000048 0.000000 0.000000 -0.000002 -0.000110 -0.025035 39 C -0.000003 0.000000 0.000000 0.000000 -0.000040 -0.001917 40 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000003 41 H 0.000000 0.000000 0.000000 0.000000 -0.000001 -0.000003 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000096 43 H 0.000000 0.000000 0.000000 0.000000 -0.000001 -0.003979 44 H 0.000000 0.000000 0.000000 0.000000 0.000002 0.000363 45 O -0.000053 0.000000 0.000000 0.000000 -0.000271 -0.007002 46 H 0.000120 0.000000 -0.000001 0.000040 0.001160 -0.035325 25 26 27 28 29 30 1 P -0.273521 -0.226197 -0.062441 0.200718 -1.199628 -0.067078 2 C -0.097154 0.104914 -0.053139 -0.135560 0.064228 -0.025304 3 C 0.019811 -0.051019 0.017772 -0.080084 0.141178 0.016269 4 C 0.051654 -0.011813 0.012072 0.040679 0.023390 -0.009892 5 C 0.005310 -0.001176 0.000155 0.008732 0.016848 -0.000326 6 C -0.024234 0.005435 -0.004172 -0.076560 -0.037660 0.024275 7 C 0.014925 0.051989 -0.008942 -0.027762 0.146438 0.006694 8 H -0.005278 -0.001386 0.000154 0.002341 -0.001001 -0.001345 9 H -0.000067 0.000006 0.000001 -0.000257 -0.000537 -0.000041 10 H -0.000011 -0.000001 0.000002 -0.000014 -0.000111 0.000007 11 H -0.000271 -0.000028 0.000012 -0.000240 -0.000482 -0.000014 12 H -0.006262 -0.003888 0.000223 0.000309 -0.000465 -0.000070 13 C 0.574541 0.071049 -0.050929 0.312989 0.287195 -0.004483 14 C -0.055959 0.100750 -0.009926 -0.043832 -0.122293 -0.003392 15 C -0.064612 -0.021162 0.000093 -0.000900 -0.053340 -0.001333 16 C 0.006354 0.001057 0.000321 -0.004574 0.014610 -0.000153 17 C -0.169029 0.001057 -0.000282 -0.078262 -0.048183 0.001817 18 C -0.042288 -0.188359 0.062152 -0.046843 0.314260 0.003803 19 H 0.030813 0.013716 -0.001735 0.022953 0.011914 -0.000954 20 H 0.001049 0.000414 0.000022 0.000292 0.000639 0.000001 21 H -0.000052 -0.000012 0.000003 -0.000010 -0.000035 0.000000 22 H 0.000158 0.000014 -0.000001 0.000010 0.000121 0.000000 23 H 0.005694 0.000791 -0.000004 0.000237 0.002110 -0.000032 24 C -0.664882 -0.121898 -0.275971 -1.164568 0.693433 0.036173 25 C 6.552037 -0.413216 0.022285 0.587879 -0.161716 -0.004343 26 C -0.413216 6.705869 0.372316 -0.366630 -0.002533 -0.007836 27 C 0.022285 0.372316 5.218163 0.662448 -0.182122 0.017957 28 C 0.587879 -0.366630 0.662448 6.776463 -0.585242 -0.090470 29 C -0.161716 -0.002533 -0.182122 -0.585242 6.662982 0.417929 30 H -0.004343 -0.007836 0.017957 -0.090470 0.417929 0.558367 31 H 0.003266 0.012932 -0.061076 0.402306 -0.038245 -0.003753 32 H 0.003061 -0.045229 0.417561 -0.041365 -0.000923 -0.000457 33 H -0.024761 0.392617 -0.056515 0.006619 0.006529 0.000092 34 H 0.388238 -0.078459 0.011024 0.001220 -0.003333 0.000240 35 C 0.026152 0.344648 -0.054590 -0.018332 -0.090578 0.001261 36 C 0.018913 -0.263798 0.063886 -0.044546 0.196622 -0.000320 37 O 0.002196 -0.003030 0.000034 0.001114 0.005481 -0.000012 38 C 0.019021 -0.021634 -0.000715 0.002343 0.008626 -0.000096 39 C -0.001931 0.003173 0.000481 -0.000400 0.000160 -0.000002 40 H -0.000038 0.000025 0.000001 -0.000001 -0.000006 0.000000 41 H 0.000073 -0.000012 -0.000001 0.000002 0.000011 0.000000 42 H -0.000002 0.000005 0.000000 0.000000 -0.000002 0.000000 43 H 0.003335 0.000517 0.000030 0.000263 0.000665 0.000000 44 H -0.000186 0.000359 0.000017 -0.000102 -0.000224 0.000000 45 O -0.004895 -0.023737 0.002031 0.009844 -0.004293 -0.000188 46 H 0.006666 -0.000923 -0.000489 0.001225 0.004324 -0.000031 31 32 33 34 35 36 1 P -0.000275 -0.001230 -0.003566 -0.019273 -3.081042 1.261573 2 C -0.002462 0.000065 -0.000096 0.004322 1.479407 -1.097801 3 C 0.000439 0.000008 0.000123 -0.001894 -0.481288 0.496075 4 C -0.000089 0.000007 0.000002 -0.000722 -0.697773 0.541457 5 C 0.000108 0.000003 -0.000001 -0.000010 0.028210 -0.015978 6 C 0.000362 -0.000021 0.000010 0.000305 0.118142 -0.078065 7 C 0.001409 -0.000087 0.000089 0.002658 0.949039 -0.628005 8 H 0.000003 0.000000 0.000000 -0.000007 0.000430 0.002139 9 H 0.000000 0.000000 0.000000 0.000000 -0.000194 0.000160 10 H 0.000000 0.000000 0.000000 0.000000 0.000013 -0.000002 11 H 0.000000 0.000000 0.000000 0.000000 -0.000791 0.001177 12 H 0.000003 0.000000 0.000000 -0.000078 -0.023078 0.034461 13 C 0.002238 0.000432 0.001293 -0.007557 -0.656025 0.223923 14 C 0.000064 -0.000028 -0.000195 0.001502 1.087728 -0.888572 15 C 0.000032 -0.000003 0.000002 -0.000311 -0.110317 0.060079 16 C -0.000029 0.000004 0.000004 -0.000380 0.039244 -0.011412 17 C -0.000464 -0.000060 -0.000103 0.000771 -0.094039 0.057515 18 C -0.002003 -0.000208 -0.000519 -0.004789 -0.273665 0.382147 19 H -0.000039 0.000015 -0.000047 -0.000606 -0.005039 -0.002872 20 H 0.000000 0.000000 0.000000 0.000000 0.000133 -0.000059 21 H 0.000000 0.000000 0.000000 0.000000 0.000105 0.000009 22 H 0.000000 0.000000 0.000000 0.000000 -0.000074 -0.000378 23 H 0.000000 0.000000 0.000000 -0.000083 0.006697 -0.006456 24 C 0.019864 0.004736 0.015998 0.005150 0.434721 -0.078254 25 C 0.003266 0.003061 -0.024761 0.388238 0.026152 0.018913 26 C 0.012932 -0.045229 0.392617 -0.078459 0.344648 -0.263798 27 C -0.061076 0.417561 -0.056515 0.011024 -0.054590 0.063886 28 C 0.402306 -0.041365 0.006619 0.001220 -0.018332 -0.044546 29 C -0.038245 -0.000923 0.006529 -0.003333 -0.090578 0.196622 30 H -0.003753 -0.000457 0.000092 0.000240 0.001261 -0.000320 31 H 0.583540 -0.005595 -0.000400 0.000095 0.000327 -0.000334 32 H -0.005595 0.586611 -0.005722 -0.000415 -0.000064 0.000112 33 H -0.000400 -0.005722 0.583004 -0.004032 -0.000277 0.000637 34 H 0.000095 -0.000415 -0.004032 0.543868 0.052210 -0.030058 35 C 0.000327 -0.000064 -0.000277 0.052210 11.579452 -3.738750 36 C -0.000334 0.000112 0.000637 -0.030058 -3.738750 8.724518 37 O 0.000000 0.000000 -0.000005 -0.000212 -0.138269 0.332792 38 C -0.000002 0.000000 -0.000043 -0.002775 -0.421825 -0.057696 39 C 0.000000 0.000000 -0.000003 0.000109 -0.037582 0.159942 40 H 0.000000 0.000000 0.000000 0.000000 0.002111 0.004958 41 H 0.000000 0.000000 0.000000 0.000000 0.000315 -0.005416 42 H 0.000000 0.000000 0.000000 -0.000001 -0.000358 -0.005142 43 H 0.000000 0.000000 0.000000 -0.000022 0.012863 -0.019114 44 H 0.000000 0.000000 0.000000 -0.000006 0.024794 -0.028156 45 O 0.000007 -0.000002 -0.000003 -0.000298 -0.034162 0.409894 46 H 0.000000 0.000000 -0.000002 -0.000955 0.335623 0.037783 37 38 39 40 41 42 1 P -0.061766 0.114797 -0.018302 0.000035 0.000323 -0.000094 2 C -0.033914 -0.078533 0.007423 0.000072 0.000083 -0.000041 3 C 0.007649 0.022906 0.000911 -0.000040 -0.000233 0.000103 4 C 0.018223 0.037352 -0.001825 -0.000021 -0.000036 0.000009 5 C 0.001285 0.001761 -0.000281 0.000000 0.000000 0.000000 6 C -0.001154 -0.003798 0.000102 0.000000 0.000002 0.000000 7 C -0.008001 -0.019402 -0.000001 0.000003 -0.000018 0.000006 8 H 0.000001 0.000032 0.000001 0.000000 0.000000 0.000000 9 H 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000070 -0.000002 0.000000 0.000000 0.000000 12 H 0.000666 0.000664 -0.000203 -0.000001 0.000001 0.000000 13 C 0.017524 0.033142 -0.006981 -0.000021 -0.000040 0.000145 14 C -0.009405 -0.018473 0.000524 0.000009 0.000096 -0.000060 15 C 0.001096 0.004962 -0.000391 -0.000001 0.000012 -0.000005 16 C 0.000004 -0.000151 0.000023 0.000000 0.000000 0.000000 17 C -0.000448 -0.000316 0.000178 0.000000 -0.000001 0.000000 18 C -0.000440 0.004425 0.001168 0.000000 0.000007 -0.000020 19 H 0.000003 -0.000048 -0.000003 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 -0.000001 -0.000002 0.000000 0.000000 0.000000 0.000000 23 H -0.000070 -0.000110 -0.000040 0.000000 -0.000001 0.000000 24 C 0.001355 -0.025035 -0.001917 0.000003 -0.000003 -0.000096 25 C 0.002196 0.019021 -0.001931 -0.000038 0.000073 -0.000002 26 C -0.003030 -0.021634 0.003173 0.000025 -0.000012 0.000005 27 C 0.000034 -0.000715 0.000481 0.000001 -0.000001 0.000000 28 C 0.001114 0.002343 -0.000400 -0.000001 0.000002 0.000000 29 C 0.005481 0.008626 0.000160 -0.000006 0.000011 -0.000002 30 H -0.000012 -0.000096 -0.000002 0.000000 0.000000 0.000000 31 H 0.000000 -0.000002 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H -0.000005 -0.000043 -0.000003 0.000000 0.000000 0.000000 34 H -0.000212 -0.002775 0.000109 0.000000 0.000000 -0.000001 35 C -0.138269 -0.421825 -0.037582 0.002111 0.000315 -0.000358 36 C 0.332792 -0.057696 0.159942 0.004958 -0.005416 -0.005142 37 O 8.352424 0.157401 -0.061649 0.011612 -0.001318 -0.001991 38 C 0.157401 5.363956 0.001013 -0.063493 -0.028330 -0.025921 39 C -0.061649 0.001013 5.290064 0.422146 0.412780 0.410899 40 H 0.011612 -0.063493 0.422146 0.568420 -0.028924 -0.029007 41 H -0.001318 -0.028330 0.412780 -0.028924 0.566440 -0.032739 42 H -0.001991 -0.025921 0.410899 -0.029007 -0.032739 0.568462 43 H -0.038996 0.434665 -0.044208 -0.003411 0.007577 -0.008280 44 H -0.041244 0.445062 -0.042676 -0.003526 -0.008263 0.007501 45 O -0.105872 -0.061658 0.012921 0.000515 -0.000379 -0.000281 46 H 0.000502 0.009113 -0.000996 0.000004 -0.000007 -0.000008 43 44 45 46 1 P 0.006446 -0.012417 0.123785 -0.063551 2 C 0.000921 0.002697 -0.076578 -0.038414 3 C -0.002657 0.002310 -0.025242 0.007108 4 C -0.000345 -0.001487 0.022171 0.000118 5 C 0.000015 -0.000187 0.001921 -0.000406 6 C 0.000039 -0.000063 -0.012293 -0.000317 7 C -0.000086 0.000308 0.005865 -0.005378 8 H 0.000000 0.000000 -0.000021 -0.000157 9 H 0.000000 0.000000 -0.000002 0.000000 10 H 0.000000 0.000000 0.000004 0.000000 11 H 0.000000 0.000001 0.000090 0.000000 12 H -0.000001 -0.000042 0.000104 -0.000535 13 C 0.000507 -0.000227 0.027061 0.118127 14 C -0.000065 0.000083 0.008841 -0.035331 15 C -0.000013 0.000001 0.000572 -0.008364 16 C 0.000000 0.000001 -0.000087 -0.000106 17 C -0.000011 0.000003 -0.000574 -0.003109 18 C -0.000026 -0.000023 -0.004354 -0.002888 19 H 0.000000 0.000000 -0.000053 0.000120 20 H 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 -0.000001 22 H 0.000000 0.000000 0.000000 0.000040 23 H -0.000001 0.000002 -0.000271 0.001160 24 C -0.003979 0.000363 -0.007002 -0.035325 25 C 0.003335 -0.000186 -0.004895 0.006666 26 C 0.000517 0.000359 -0.023737 -0.000923 27 C 0.000030 0.000017 0.002031 -0.000489 28 C 0.000263 -0.000102 0.009844 0.001225 29 C 0.000665 -0.000224 -0.004293 0.004324 30 H 0.000000 0.000000 -0.000188 -0.000031 31 H 0.000000 0.000000 0.000007 0.000000 32 H 0.000000 0.000000 -0.000002 0.000000 33 H 0.000000 0.000000 -0.000003 -0.000002 34 H -0.000022 -0.000006 -0.000298 -0.000955 35 C 0.012863 0.024794 -0.034162 0.335623 36 C -0.019114 -0.028156 0.409894 0.037783 37 O -0.038996 -0.041244 -0.105872 0.000502 38 C 0.434665 0.445062 -0.061658 0.009113 39 C -0.044208 -0.042676 0.012921 -0.000996 40 H -0.003411 -0.003526 0.000515 0.000004 41 H 0.007577 -0.008263 -0.000379 -0.000007 42 H -0.008280 0.007501 -0.000281 -0.000008 43 H 0.590396 -0.048996 -0.007142 0.000082 44 H -0.048996 0.588049 -0.002601 0.000061 45 O -0.007142 -0.002601 8.216187 0.004854 46 H 0.000082 0.000061 0.004854 0.555929 Mulliken charges: 1 1 P 1.667509 2 C 0.751733 3 C -0.275434 4 C -0.333133 5 C -0.054149 6 C -0.208596 7 C -0.643612 8 H 0.131691 9 H 0.086097 10 H 0.087544 11 H 0.091463 12 H 0.185733 13 C 0.538798 14 C -0.341990 15 C -0.324716 16 C -0.055337 17 C -0.142316 18 C -0.414736 19 H 0.143753 20 H 0.090535 21 H 0.091049 22 H 0.091922 23 H 0.136376 24 C 0.673557 25 C -0.328721 26 C -0.329676 27 C -0.058166 28 C -0.234432 29 C -0.486742 30 H 0.137039 31 H 0.087770 32 H 0.088795 33 H 0.089271 34 H 0.144563 35 C -0.565515 36 C -0.009586 37 O -0.403568 38 C 0.168746 39 C -0.504628 40 H 0.118575 41 H 0.117997 42 H 0.116916 43 H 0.119032 44 H 0.118813 45 O -0.474676 46 H 0.114453 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 1.667509 2 C 0.751733 3 C -0.089701 4 C -0.241670 5 C 0.033396 6 C -0.122499 7 C -0.511922 13 C 0.538798 14 C -0.205614 15 C -0.232794 16 C 0.035712 17 C -0.051782 18 C -0.270983 24 C 0.673557 25 C -0.184158 26 C -0.240405 27 C 0.030629 28 C -0.146663 29 C -0.349703 35 C -0.451062 36 C -0.009586 37 O -0.403568 38 C 0.406590 39 C -0.151140 45 O -0.474676 APT charges: 1 1 P 1.883102 2 C -0.348682 3 C -0.082680 4 C -0.020178 5 C -0.018087 6 C -0.045265 7 C -0.047685 8 H 0.043859 9 H 0.021673 10 H 0.025714 11 H 0.025219 12 H 0.130012 13 C -0.264906 14 C -0.045265 15 C -0.042076 16 C -0.009786 17 C -0.028433 18 C -0.059696 19 H 0.057641 20 H 0.027819 21 H 0.029843 22 H 0.027481 23 H 0.060184 24 C -0.387399 25 C -0.050067 26 C -0.030365 27 C -0.002293 28 C -0.049044 29 C -0.039811 30 H 0.053896 31 H 0.023289 32 H 0.028185 33 H 0.025233 34 H 0.075390 35 C -1.027923 36 C 1.518310 37 O -1.097635 38 C 0.601672 39 C 0.049887 40 H -0.029941 41 H -0.011071 42 H -0.011411 43 H -0.054112 44 H -0.055071 45 O -0.867953 46 H 0.018428 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 P 1.883102 2 C -0.348682 3 C 0.047332 4 C 0.005041 5 C 0.007627 6 C -0.023592 7 C -0.003827 13 C -0.264906 14 C 0.014919 15 C -0.014595 16 C 0.020056 17 C -0.000614 18 C -0.002055 24 C -0.387399 25 C 0.025322 26 C -0.005132 27 C 0.025892 28 C -0.025755 29 C 0.014085 35 C -1.009495 36 C 1.518310 37 O -1.097635 38 C 0.492490 39 C -0.002536 45 O -0.867953 Electronic spatial extent (au): = 9147.0083 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.6278 Y= 0.7127 Z= 0.0806 Tot= 4.6831 Quadrupole moment (field-independent basis, Debye-Ang): XX= -147.6002 YY= -142.6727 ZZ= -146.2043 XY= 0.4563 XZ= 2.5635 YZ= 2.2481 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1078 YY= 2.8197 ZZ= -0.7119 XY= 0.4563 XZ= 2.5635 YZ= 2.2481 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.2933 YYY= -20.7997 ZZZ= -7.2451 XYY= 2.1184 XXY= 9.6181 XXZ= -28.0343 XZZ= -33.0928 YZZ= 17.6676 YYZ= 37.0706 XYZ= 12.4647 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5423.8556 YYYY= -3327.9170 ZZZZ= -3179.1788 XXXY= -63.7002 XXXZ= 38.4595 YYYX= 70.6260 YYYZ= -42.1868 ZZZX= 52.0098 ZZZY= 112.7569 XXYY= -1458.9461 XXZZ= -1484.2072 YYZZ= -1102.5335 XXYZ= -42.3018 YYXZ= 20.4290 ZZXY= -43.4386 N-N= 2.270300980442D+03 E-N=-7.682735137998D+03 KE= 1.338308663718D+03 Exact polarizability: 312.627 2.252 289.529 10.538 1.575 282.900 Approx polarizability: 468.494 4.151 445.079 13.796 1.828 445.222 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.8443 -2.4372 -0.0025 -0.0023 -0.0019 4.6287 Low frequencies --- 22.4351 28.3502 32.7784 Diagonal vibrational polarizability: 62.8100477 57.9291802 30.6608493 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 -- 22.3871 28.2672 32.7373 Red. masses -- 3.6713 3.7585 3.6883 Frc consts -- 0.0011 0.0018 0.0023 IR Inten -- 0.0277 0.3149 0.2551 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.03 0.00 0.00 -0.02 -0.02 -0.01 -0.01 0.01 2 6 0.02 0.02 0.00 -0.03 -0.01 0.00 0.00 -0.01 0.02 3 6 0.00 0.09 0.13 -0.06 0.01 0.09 -0.03 0.04 0.12 4 6 0.02 0.08 0.12 -0.09 0.02 0.10 -0.02 0.05 0.15 5 6 0.07 0.00 -0.02 -0.07 0.01 0.03 0.00 0.01 0.09 6 6 0.10 -0.07 -0.15 -0.03 -0.01 -0.07 0.02 -0.04 -0.02 7 6 0.07 -0.06 -0.13 -0.01 -0.02 -0.08 0.02 -0.05 -0.05 8 1 0.09 -0.11 -0.23 0.02 -0.04 -0.15 0.04 -0.08 -0.12 9 1 0.13 -0.12 -0.25 -0.02 -0.02 -0.13 0.04 -0.07 -0.07 10 1 0.09 -0.01 -0.03 -0.09 0.02 0.04 0.00 0.02 0.11 11 1 0.00 0.13 0.22 -0.11 0.04 0.17 -0.04 0.09 0.23 12 1 -0.04 0.14 0.22 -0.07 0.02 0.13 -0.04 0.07 0.17 13 6 0.00 0.02 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 14 6 0.05 0.10 -0.03 0.04 0.08 -0.05 -0.01 -0.03 0.01 15 6 0.04 0.09 -0.02 0.02 0.08 -0.03 0.02 -0.01 -0.01 16 6 -0.03 0.00 0.03 -0.05 -0.01 0.04 0.06 0.04 -0.04 17 6 -0.08 -0.07 0.06 -0.09 -0.10 0.08 0.07 0.07 -0.05 18 6 -0.07 -0.06 0.05 -0.07 -0.09 0.05 0.04 0.04 -0.03 19 1 -0.11 -0.11 0.08 -0.11 -0.16 0.08 0.06 0.07 -0.04 20 1 -0.14 -0.13 0.10 -0.14 -0.16 0.13 0.10 0.11 -0.08 21 1 -0.04 0.00 0.03 -0.06 -0.01 0.05 0.08 0.06 -0.05 22 1 0.08 0.14 -0.05 0.06 0.15 -0.06 0.01 -0.03 0.00 23 1 0.10 0.16 -0.06 0.09 0.15 -0.10 -0.04 -0.06 0.03 24 6 -0.01 0.02 0.01 0.04 -0.01 -0.03 -0.01 -0.02 0.01 25 6 -0.02 0.02 0.02 0.03 0.00 -0.08 0.09 -0.09 0.08 26 6 -0.03 0.01 0.03 0.06 0.01 -0.09 0.08 -0.10 0.09 27 6 -0.05 0.01 0.01 0.11 0.02 -0.05 -0.03 -0.04 0.03 28 6 -0.05 0.01 0.00 0.12 0.01 0.00 -0.13 0.03 -0.04 29 6 -0.03 0.01 0.00 0.09 -0.01 0.00 -0.12 0.04 -0.05 30 1 -0.03 0.01 -0.02 0.10 -0.01 0.03 -0.20 0.09 -0.10 31 1 -0.06 0.00 -0.01 0.16 0.01 0.02 -0.22 0.08 -0.09 32 1 -0.06 0.01 0.02 0.14 0.03 -0.05 -0.03 -0.05 0.04 33 1 -0.04 0.02 0.04 0.05 0.02 -0.12 0.17 -0.16 0.15 34 1 0.00 0.03 0.03 -0.01 0.00 -0.11 0.17 -0.13 0.13 35 6 0.00 0.04 0.01 0.00 -0.05 -0.03 -0.01 -0.01 0.00 36 6 0.00 0.01 0.00 -0.01 -0.04 -0.01 0.00 -0.03 -0.03 37 8 0.00 -0.03 -0.02 0.01 -0.01 0.02 -0.02 0.00 -0.05 38 6 0.00 -0.07 -0.03 0.00 0.01 0.05 0.00 -0.01 -0.10 39 6 -0.01 -0.23 -0.08 0.03 0.21 0.14 -0.04 0.17 -0.07 40 1 -0.01 -0.25 -0.09 0.02 0.22 0.16 -0.02 0.16 -0.12 41 1 -0.06 -0.30 -0.02 0.10 0.32 0.05 -0.03 0.29 -0.16 42 1 0.04 -0.25 -0.18 -0.02 0.24 0.27 -0.08 0.21 0.07 43 1 0.06 0.01 -0.09 -0.08 -0.10 0.13 -0.02 -0.13 -0.02 44 1 -0.06 -0.04 0.07 0.05 -0.03 -0.08 0.04 -0.05 -0.25 45 8 0.00 0.03 0.00 -0.03 -0.06 -0.01 0.03 -0.07 -0.05 46 1 0.00 0.03 0.01 0.01 -0.03 -0.03 -0.02 0.02 0.02 4 5 6 A A A Frequencies -- 44.4640 47.0274 49.2973 Red. masses -- 3.9047 4.1305 4.2604 Frc consts -- 0.0045 0.0054 0.0061 IR Inten -- 0.4392 0.0372 0.1334 Atom AN X Y Z X Y Z X Y Z 1 15 -0.03 0.00 -0.03 -0.03 -0.03 -0.01 0.00 0.02 -0.03 2 6 -0.02 0.00 -0.02 -0.02 -0.02 0.01 -0.01 0.03 -0.02 3 6 -0.02 0.04 0.03 -0.03 0.02 0.08 -0.01 0.01 -0.04 4 6 0.01 0.03 0.03 -0.02 0.04 0.14 -0.05 0.04 0.02 5 6 0.04 -0.02 -0.03 0.00 0.01 0.11 -0.08 0.09 0.11 6 6 0.04 -0.06 -0.09 0.01 -0.04 0.03 -0.08 0.11 0.12 7 6 0.01 -0.05 -0.08 0.00 -0.06 -0.02 -0.04 0.08 0.06 8 1 0.01 -0.08 -0.12 0.00 -0.09 -0.07 -0.04 0.09 0.07 9 1 0.06 -0.10 -0.13 0.02 -0.07 0.01 -0.10 0.15 0.19 10 1 0.06 -0.03 -0.04 0.00 0.02 0.16 -0.11 0.12 0.17 11 1 0.01 0.06 0.07 -0.03 0.08 0.20 -0.05 0.03 0.01 12 1 -0.04 0.08 0.08 -0.04 0.05 0.10 0.01 -0.02 -0.10 13 6 -0.04 -0.01 -0.02 -0.01 -0.01 -0.02 0.01 0.00 -0.05 14 6 -0.12 -0.08 0.02 -0.01 -0.01 -0.02 0.09 0.04 -0.08 15 6 -0.13 -0.08 0.03 0.05 0.05 -0.05 0.08 0.00 -0.09 16 6 -0.07 -0.01 0.01 0.10 0.12 -0.09 -0.01 -0.09 -0.07 17 6 0.01 0.06 -0.03 0.10 0.11 -0.08 -0.09 -0.14 -0.05 18 6 0.03 0.06 -0.04 0.04 0.05 -0.05 -0.08 -0.09 -0.04 19 1 0.09 0.12 -0.07 0.04 0.05 -0.05 -0.14 -0.12 -0.02 20 1 0.07 0.12 -0.05 0.14 0.16 -0.11 -0.17 -0.21 -0.03 21 1 -0.08 -0.02 0.02 0.15 0.17 -0.11 -0.02 -0.13 -0.08 22 1 -0.19 -0.14 0.06 0.05 0.05 -0.05 0.15 0.03 -0.11 23 1 -0.17 -0.13 0.04 -0.05 -0.06 0.00 0.16 0.11 -0.08 24 6 0.02 0.00 -0.03 -0.02 -0.04 0.00 -0.01 -0.01 -0.01 25 6 0.10 -0.05 -0.01 -0.13 0.04 -0.06 0.05 -0.05 0.06 26 6 0.17 -0.08 0.01 -0.11 0.02 -0.04 0.10 -0.11 0.11 27 6 0.15 -0.05 0.01 0.03 -0.08 0.03 0.08 -0.13 0.09 28 6 0.06 0.01 -0.02 0.14 -0.16 0.09 0.01 -0.09 0.02 29 6 0.00 0.03 -0.04 0.11 -0.13 0.07 -0.03 -0.02 -0.03 30 1 -0.07 0.07 -0.06 0.20 -0.19 0.11 -0.08 0.01 -0.08 31 1 0.04 0.03 -0.02 0.25 -0.23 0.15 0.00 -0.10 0.00 32 1 0.20 -0.07 0.03 0.05 -0.10 0.05 0.12 -0.19 0.13 33 1 0.23 -0.13 0.03 -0.20 0.08 -0.09 0.15 -0.15 0.17 34 1 0.11 -0.08 -0.01 -0.23 0.11 -0.11 0.07 -0.03 0.08 35 6 -0.03 -0.01 -0.04 -0.03 -0.02 -0.01 0.01 0.04 -0.01 36 6 -0.04 0.05 0.01 -0.02 0.02 -0.01 0.01 0.05 0.00 37 8 -0.01 0.03 0.04 -0.03 0.03 -0.01 0.01 0.08 0.00 38 6 -0.03 0.11 0.13 -0.02 0.08 -0.01 0.01 0.10 0.00 39 6 0.01 -0.07 0.11 -0.04 -0.01 -0.06 0.00 -0.06 -0.06 40 1 0.00 0.00 0.18 -0.04 0.04 -0.06 0.00 -0.03 -0.06 41 1 0.05 -0.23 0.21 -0.05 -0.09 0.00 -0.03 -0.17 0.03 42 1 0.02 -0.12 -0.08 -0.06 -0.04 -0.16 0.02 -0.10 -0.20 43 1 -0.06 0.26 0.03 -0.01 0.16 -0.07 0.05 0.21 -0.08 44 1 -0.04 0.16 0.31 -0.01 0.11 0.08 -0.01 0.14 0.13 45 8 -0.08 0.12 0.04 -0.01 0.04 0.00 0.02 0.04 -0.01 46 1 -0.02 -0.07 -0.06 -0.04 -0.04 -0.02 0.02 0.05 0.00 7 8 9 A A A Frequencies -- 58.9249 64.3906 69.3039 Red. masses -- 3.4586 4.6354 4.0145 Frc consts -- 0.0071 0.0113 0.0114 IR Inten -- 0.2219 0.2292 0.8134 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.07 -0.01 0.04 0.01 -0.09 -0.06 0.01 -0.01 2 6 0.00 -0.06 0.01 0.05 0.01 -0.07 0.01 0.00 0.01 3 6 0.02 -0.06 -0.02 0.05 0.03 -0.03 0.08 0.02 -0.06 4 6 0.02 -0.05 0.01 0.03 0.08 0.09 0.15 0.01 -0.05 5 6 0.01 -0.04 0.07 0.01 0.10 0.17 0.15 -0.03 0.04 6 6 -0.01 -0.04 0.09 0.02 0.07 0.11 0.08 -0.05 0.11 7 6 -0.01 -0.05 0.06 0.04 0.02 -0.01 0.01 -0.04 0.10 8 1 -0.02 -0.05 0.08 0.04 0.00 -0.04 -0.04 -0.06 0.15 9 1 -0.02 -0.03 0.14 0.00 0.08 0.17 0.08 -0.09 0.18 10 1 0.01 -0.03 0.09 -0.01 0.13 0.27 0.20 -0.04 0.05 11 1 0.03 -0.06 -0.02 0.02 0.10 0.12 0.20 0.03 -0.11 12 1 0.03 -0.07 -0.06 0.06 0.03 -0.08 0.07 0.06 -0.11 13 6 0.00 -0.02 0.01 0.01 0.03 -0.04 -0.06 0.00 -0.02 14 6 0.01 0.07 -0.03 -0.08 0.02 -0.03 0.01 0.05 -0.05 15 6 0.03 0.16 -0.02 -0.14 0.02 0.04 0.06 0.11 -0.08 16 6 0.04 0.14 0.04 -0.11 0.03 0.10 0.04 0.09 -0.09 17 6 0.02 0.04 0.09 -0.01 0.05 0.09 -0.03 0.02 -0.05 18 6 0.00 -0.04 0.07 0.05 0.04 0.02 -0.08 -0.03 -0.02 19 1 -0.01 -0.11 0.10 0.12 0.05 0.01 -0.13 -0.07 0.01 20 1 0.02 0.02 0.14 0.02 0.06 0.13 -0.05 0.00 -0.05 21 1 0.06 0.21 0.05 -0.16 0.03 0.15 0.09 0.13 -0.12 22 1 0.05 0.24 -0.05 -0.22 0.02 0.05 0.12 0.16 -0.11 23 1 0.01 0.09 -0.08 -0.11 0.01 -0.07 0.02 0.07 -0.05 24 6 0.02 -0.05 -0.02 0.01 -0.04 -0.06 -0.04 0.02 -0.01 25 6 0.05 -0.07 -0.03 -0.03 -0.01 -0.01 0.01 -0.01 -0.01 26 6 0.02 -0.03 -0.07 -0.10 -0.04 0.01 0.07 -0.03 0.01 27 6 -0.06 0.05 -0.10 -0.12 -0.09 -0.02 0.08 -0.02 0.02 28 6 -0.09 0.07 -0.09 -0.07 -0.12 -0.07 0.03 0.01 0.01 29 6 -0.05 0.02 -0.05 0.00 -0.09 -0.09 -0.03 0.03 0.00 30 1 -0.08 0.03 -0.04 0.03 -0.11 -0.13 -0.07 0.05 -0.01 31 1 -0.14 0.13 -0.11 -0.09 -0.17 -0.10 0.03 0.02 0.02 32 1 -0.09 0.09 -0.13 -0.17 -0.11 -0.01 0.13 -0.04 0.04 33 1 0.04 -0.04 -0.07 -0.13 -0.01 0.05 0.11 -0.06 0.02 34 1 0.09 -0.12 -0.01 -0.02 0.04 0.02 0.00 -0.02 -0.02 35 6 -0.01 -0.08 -0.02 0.05 0.03 -0.08 -0.06 0.01 -0.01 36 6 0.00 -0.01 0.00 0.03 0.01 -0.06 -0.07 0.01 0.00 37 8 0.00 0.03 0.01 0.07 -0.03 -0.02 -0.05 -0.09 -0.01 38 6 0.01 0.17 0.05 0.03 -0.10 0.04 -0.07 -0.17 0.00 39 6 -0.01 -0.03 -0.02 0.11 -0.03 0.13 -0.03 0.01 0.10 40 1 0.00 0.09 0.01 0.08 -0.10 0.18 -0.05 -0.08 0.11 41 1 0.02 -0.23 0.11 0.15 0.05 0.06 -0.01 0.18 -0.02 42 1 -0.05 -0.10 -0.26 0.17 0.00 0.22 0.00 0.07 0.30 43 1 -0.01 0.36 -0.08 -0.01 -0.18 0.10 -0.11 -0.33 0.11 44 1 0.04 0.24 0.27 -0.01 -0.13 -0.05 -0.08 -0.23 -0.18 45 8 0.00 0.01 0.01 -0.02 0.01 -0.05 -0.08 0.09 0.03 46 1 -0.01 -0.08 -0.02 0.06 0.03 -0.08 -0.05 -0.05 -0.03 10 11 12 A A A Frequencies -- 100.0981 113.3693 136.1431 Red. masses -- 6.2576 3.4328 5.6541 Frc consts -- 0.0369 0.0260 0.0617 IR Inten -- 0.9380 7.0392 4.4964 Atom AN X Y Z X Y Z X Y Z 1 15 -0.02 0.00 0.00 -0.01 0.04 0.01 0.04 -0.01 0.04 2 6 0.04 -0.02 0.00 0.01 0.04 0.02 0.07 -0.03 0.04 3 6 0.04 -0.01 0.00 0.03 0.05 0.00 0.01 -0.08 0.06 4 6 0.05 -0.01 0.02 0.06 0.03 -0.02 -0.07 -0.08 0.02 5 6 0.05 -0.02 0.04 0.07 0.01 -0.02 -0.09 -0.01 -0.02 6 6 0.04 -0.02 0.03 0.04 0.01 0.01 -0.03 0.05 -0.03 7 6 0.04 -0.03 0.01 0.02 0.03 0.03 0.06 0.04 0.00 8 1 0.03 -0.04 0.01 0.00 0.02 0.05 0.10 0.08 -0.01 9 1 0.04 -0.03 0.05 0.05 0.00 0.02 -0.05 0.11 -0.07 10 1 0.05 -0.01 0.05 0.09 0.00 -0.04 -0.15 0.00 -0.04 11 1 0.06 0.00 0.02 0.07 0.04 -0.04 -0.12 -0.12 0.04 12 1 0.04 -0.01 -0.02 0.02 0.06 0.00 0.03 -0.14 0.09 13 6 -0.03 -0.01 0.01 -0.01 0.04 0.00 -0.02 -0.06 0.10 14 6 -0.02 -0.01 0.01 0.01 0.02 0.01 0.04 -0.07 0.10 15 6 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.11 -0.03 0.03 16 6 0.02 0.02 -0.03 -0.01 -0.02 -0.02 0.13 0.00 -0.02 17 6 0.00 0.02 -0.03 -0.02 0.00 -0.03 0.04 -0.03 -0.01 18 6 -0.03 0.00 -0.01 -0.02 0.03 -0.02 -0.03 -0.06 0.06 19 1 -0.04 0.01 -0.01 -0.03 0.04 -0.02 -0.08 -0.07 0.07 20 1 0.01 0.03 -0.05 -0.03 0.00 -0.04 0.04 -0.01 -0.05 21 1 0.04 0.04 -0.05 -0.01 -0.04 -0.03 0.20 0.05 -0.08 22 1 0.02 0.00 -0.01 0.02 -0.02 0.00 0.17 -0.02 0.02 23 1 -0.02 -0.02 0.02 0.02 0.03 0.02 0.04 -0.08 0.14 24 6 -0.02 0.01 0.00 -0.02 0.04 0.01 0.09 -0.02 0.05 25 6 -0.01 0.00 -0.02 -0.02 0.05 0.03 0.07 -0.01 0.06 26 6 0.03 0.01 -0.03 -0.02 0.02 0.05 -0.01 0.02 0.04 27 6 0.04 0.03 -0.01 -0.01 -0.01 0.05 -0.07 0.04 0.00 28 6 0.02 0.04 0.02 0.00 -0.01 0.03 -0.03 0.01 0.00 29 6 -0.01 0.03 0.02 -0.01 0.02 0.01 0.06 -0.02 0.03 30 1 -0.02 0.04 0.04 0.00 0.02 -0.01 0.08 -0.04 0.02 31 1 0.04 0.06 0.03 0.01 -0.03 0.03 -0.07 0.02 -0.03 32 1 0.07 0.04 -0.01 0.00 -0.03 0.07 -0.14 0.07 -0.03 33 1 0.04 0.01 -0.05 -0.03 0.03 0.07 -0.03 0.04 0.05 34 1 -0.02 -0.02 -0.03 -0.03 0.07 0.04 0.09 -0.01 0.08 35 6 -0.04 0.10 -0.02 -0.02 -0.01 -0.03 -0.08 0.10 -0.15 36 6 -0.04 0.01 -0.05 -0.02 -0.14 -0.07 -0.08 0.10 -0.19 37 8 0.00 0.35 0.10 -0.02 -0.20 -0.08 -0.04 0.01 -0.17 38 6 -0.05 0.00 0.05 -0.01 0.11 0.06 -0.10 0.00 -0.01 39 6 0.02 -0.13 0.07 0.02 0.03 0.07 0.07 -0.04 0.13 40 1 -0.02 -0.42 0.04 0.02 0.35 0.22 0.00 -0.06 0.30 41 1 -0.15 0.00 0.01 0.24 -0.25 0.22 0.20 -0.05 0.12 42 1 0.28 -0.08 0.18 -0.18 -0.07 -0.23 0.14 -0.04 0.11 43 1 0.11 -0.11 0.11 -0.18 0.35 -0.07 -0.21 0.00 0.00 44 1 -0.28 -0.04 -0.05 0.13 0.20 0.31 -0.16 0.00 0.01 45 8 -0.07 -0.36 -0.17 -0.02 -0.19 -0.09 -0.14 0.16 -0.16 46 1 -0.04 0.37 0.08 -0.02 0.10 0.01 -0.19 0.08 -0.15 13 14 15 A A A Frequencies -- 186.3020 193.5757 195.0878 Red. masses -- 4.6238 4.6494 4.5876 Frc consts -- 0.0946 0.1026 0.1029 IR Inten -- 0.2693 2.9743 4.8678 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.01 0.00 0.02 0.01 -0.02 0.05 0.01 -0.02 2 6 -0.02 0.04 0.18 -0.05 0.08 0.11 0.18 -0.01 0.01 3 6 -0.04 0.01 0.17 -0.03 0.10 0.09 0.11 -0.09 0.04 4 6 -0.03 -0.05 0.01 0.03 0.05 -0.02 -0.02 -0.06 0.02 5 6 0.00 -0.08 -0.12 0.07 -0.01 -0.10 -0.05 0.04 -0.01 6 6 -0.02 0.00 -0.01 0.02 0.02 0.01 0.03 0.12 -0.04 7 6 -0.03 0.05 0.15 -0.04 0.06 0.11 0.15 0.08 -0.02 8 1 -0.02 0.09 0.20 -0.07 0.07 0.16 0.21 0.14 -0.04 9 1 -0.01 0.00 -0.07 0.03 -0.02 -0.01 0.00 0.20 -0.06 10 1 0.03 -0.14 -0.30 0.13 -0.06 -0.22 -0.14 0.07 -0.01 11 1 -0.03 -0.09 -0.04 0.06 0.05 -0.07 -0.08 -0.13 0.04 12 1 -0.04 0.00 0.22 -0.05 0.13 0.11 0.13 -0.16 0.07 13 6 -0.02 -0.09 -0.04 0.03 0.04 0.00 0.00 -0.10 -0.01 14 6 -0.07 -0.05 -0.06 0.05 0.03 0.01 -0.03 -0.07 -0.02 15 6 -0.06 0.04 -0.03 0.04 -0.01 0.01 -0.02 0.01 0.00 16 6 0.00 0.08 0.00 0.01 -0.04 0.01 0.04 0.05 0.03 17 6 0.02 0.00 0.03 0.01 -0.01 0.00 0.05 -0.01 0.05 18 6 0.00 -0.09 0.00 0.02 0.03 0.00 0.03 -0.09 0.03 19 1 0.03 -0.13 0.02 0.02 0.04 0.00 0.06 -0.13 0.05 20 1 0.05 0.01 0.08 -0.01 -0.03 -0.01 0.09 0.01 0.09 21 1 0.02 0.16 0.01 -0.01 -0.08 0.02 0.07 0.13 0.03 22 1 -0.08 0.09 -0.05 0.04 -0.03 0.02 -0.04 0.05 -0.02 23 1 -0.11 -0.07 -0.10 0.07 0.04 0.02 -0.06 -0.09 -0.05 24 6 -0.09 0.11 -0.08 0.17 0.02 -0.05 -0.05 0.07 -0.07 25 6 -0.09 0.11 -0.03 0.13 0.04 0.03 -0.06 0.07 -0.05 26 6 -0.02 0.01 0.05 -0.02 0.01 0.05 0.01 0.00 0.00 27 6 0.06 -0.08 0.08 -0.11 -0.04 -0.03 0.06 -0.06 0.02 28 6 -0.01 -0.03 -0.01 -0.01 -0.10 -0.10 0.00 -0.02 -0.04 29 6 -0.09 0.08 -0.09 0.14 -0.07 -0.10 -0.06 0.05 -0.09 30 1 -0.11 0.09 -0.13 0.20 -0.11 -0.17 -0.08 0.07 -0.12 31 1 0.02 -0.09 -0.01 -0.06 -0.15 -0.15 0.02 -0.05 -0.03 32 1 0.16 -0.18 0.16 -0.24 -0.04 -0.04 0.14 -0.13 0.08 33 1 0.01 -0.01 0.10 -0.07 0.05 0.13 0.03 -0.01 0.04 34 1 -0.12 0.17 -0.04 0.17 0.10 0.08 -0.07 0.10 -0.06 35 6 0.01 -0.10 -0.02 -0.03 -0.20 -0.11 0.02 0.10 -0.02 36 6 0.06 0.00 -0.05 -0.06 -0.06 0.00 -0.05 -0.01 0.06 37 8 0.05 0.07 -0.06 -0.04 0.07 0.08 -0.03 -0.07 0.10 38 6 0.05 0.01 -0.03 -0.05 0.00 0.03 -0.01 -0.02 0.04 39 6 0.14 -0.03 0.04 -0.13 0.01 -0.04 -0.17 0.04 -0.08 40 1 0.09 -0.15 0.11 -0.10 -0.12 -0.18 -0.10 0.17 -0.23 41 1 0.15 0.03 0.00 -0.30 0.10 -0.07 -0.23 -0.01 -0.04 42 1 0.28 0.00 0.08 -0.07 0.04 0.07 -0.34 0.02 -0.11 43 1 0.04 -0.01 -0.02 0.02 -0.03 0.04 0.03 0.01 0.02 44 1 -0.01 0.01 -0.05 -0.07 -0.01 -0.01 0.06 -0.01 0.04 45 8 0.11 0.03 -0.05 -0.12 -0.02 0.03 -0.16 -0.05 0.07 46 1 -0.03 -0.15 -0.03 0.00 -0.24 -0.12 0.07 0.17 0.01 16 17 18 A A A Frequencies -- 229.9438 244.3726 253.4828 Red. masses -- 4.8310 5.5520 1.9067 Frc consts -- 0.1505 0.1953 0.0722 IR Inten -- 2.2150 0.3787 1.4194 Atom AN X Y Z X Y Z X Y Z 1 15 0.01 -0.02 0.01 -0.03 0.00 0.01 -0.01 0.00 0.01 2 6 -0.01 -0.04 0.02 -0.08 0.07 -0.07 0.00 0.03 0.06 3 6 -0.01 -0.06 0.01 -0.03 0.15 -0.09 -0.01 0.04 0.08 4 6 -0.01 -0.07 0.02 0.04 0.16 -0.05 0.00 0.01 0.01 5 6 -0.01 -0.07 0.03 0.05 0.12 -0.02 0.02 -0.01 -0.07 6 6 0.00 -0.06 0.03 0.00 0.05 -0.03 0.00 0.03 0.01 7 6 0.00 -0.06 0.02 -0.07 0.06 -0.06 -0.01 0.05 0.07 8 1 -0.01 -0.07 0.02 -0.10 0.03 -0.06 -0.01 0.07 0.10 9 1 -0.01 -0.06 0.03 0.02 -0.01 0.00 0.00 0.03 0.00 10 1 -0.01 -0.07 0.04 0.10 0.12 0.01 0.04 -0.04 -0.16 11 1 0.00 -0.06 0.01 0.07 0.20 -0.05 0.00 -0.01 -0.01 12 1 -0.01 -0.07 0.01 -0.04 0.22 -0.13 -0.02 0.05 0.12 13 6 0.18 0.11 -0.06 0.01 -0.03 0.13 0.01 0.01 -0.01 14 6 0.20 0.14 -0.07 0.06 -0.09 0.17 0.02 0.02 -0.01 15 6 0.06 0.00 0.03 0.14 -0.07 0.12 0.00 0.00 0.00 16 6 -0.06 -0.15 0.13 0.18 -0.01 0.08 -0.01 -0.01 0.01 17 6 0.08 0.00 0.05 0.07 -0.04 0.10 0.01 0.00 0.00 18 6 0.21 0.13 -0.04 0.01 -0.05 0.15 0.02 0.01 -0.01 19 1 0.29 0.18 -0.07 -0.02 -0.07 0.16 0.03 0.02 -0.01 20 1 0.05 -0.04 0.08 0.05 -0.03 0.05 0.01 0.00 0.00 21 1 -0.23 -0.34 0.24 0.25 0.03 0.02 -0.03 -0.03 0.02 22 1 0.00 -0.03 0.04 0.16 -0.06 0.12 -0.01 0.00 0.00 23 1 0.26 0.21 -0.11 0.07 -0.12 0.25 0.02 0.03 -0.02 24 6 -0.09 0.03 -0.02 -0.10 -0.02 -0.06 -0.02 -0.07 0.00 25 6 -0.10 0.04 -0.04 -0.10 -0.02 -0.13 0.00 -0.08 -0.04 26 6 -0.01 0.00 -0.01 -0.01 -0.06 -0.11 0.01 -0.05 -0.07 27 6 0.07 -0.03 0.04 0.08 -0.10 -0.05 0.00 -0.02 -0.07 28 6 -0.01 0.02 0.02 -0.02 -0.04 -0.06 0.00 -0.02 -0.02 29 6 -0.10 0.06 -0.02 -0.12 0.00 -0.08 -0.01 -0.06 0.01 30 1 -0.14 0.08 -0.02 -0.16 0.02 -0.10 0.00 -0.06 0.03 31 1 0.01 0.02 0.03 0.01 -0.02 -0.03 0.01 0.01 0.00 32 1 0.18 -0.09 0.08 0.20 -0.16 -0.01 -0.01 0.02 -0.09 33 1 0.02 -0.02 -0.02 0.02 -0.08 -0.11 0.01 -0.05 -0.09 34 1 -0.13 0.04 -0.07 -0.15 -0.04 -0.16 0.00 -0.12 -0.05 35 6 -0.04 -0.02 -0.04 -0.02 -0.06 0.01 0.00 0.10 0.04 36 6 -0.05 0.02 -0.06 -0.01 -0.02 -0.01 0.00 0.05 0.02 37 8 -0.06 0.02 -0.05 -0.03 0.01 -0.02 0.00 0.04 0.01 38 6 -0.08 0.01 -0.01 -0.04 0.01 0.00 -0.01 -0.07 -0.02 39 6 -0.04 -0.01 0.03 0.00 -0.01 0.03 0.00 0.00 0.01 40 1 -0.06 -0.08 0.04 -0.02 -0.10 0.05 0.02 0.50 0.19 41 1 -0.06 0.03 0.01 -0.03 0.03 0.00 0.36 -0.29 0.14 42 1 0.02 0.00 0.06 0.09 0.01 0.07 -0.38 -0.11 -0.27 43 1 -0.10 0.01 0.00 -0.06 0.02 0.00 0.02 -0.16 0.03 44 1 -0.11 0.01 0.00 -0.06 0.02 0.01 -0.05 -0.10 -0.12 45 8 -0.08 0.05 -0.04 0.04 -0.01 -0.01 0.00 -0.01 0.00 46 1 -0.08 0.06 -0.01 -0.03 -0.04 0.02 0.00 0.09 0.04 19 20 21 A A A Frequencies -- 259.1508 264.8389 284.2578 Red. masses -- 2.1881 4.4627 5.4588 Frc consts -- 0.0866 0.1844 0.2599 IR Inten -- 0.0993 0.5077 3.5528 Atom AN X Y Z X Y Z X Y Z 1 15 0.01 0.01 -0.01 0.00 0.03 0.01 0.01 0.04 -0.02 2 6 -0.04 -0.03 -0.04 0.05 -0.03 0.06 -0.16 0.01 -0.01 3 6 -0.03 -0.04 -0.07 0.01 -0.09 0.08 -0.14 0.06 0.01 4 6 -0.01 -0.03 0.00 -0.03 -0.10 0.04 -0.02 0.02 -0.01 5 6 -0.02 -0.04 0.07 -0.03 -0.08 0.00 0.03 -0.10 -0.01 6 6 -0.01 -0.08 0.01 0.00 -0.03 0.02 -0.05 -0.13 0.07 7 6 -0.03 -0.09 -0.04 0.04 -0.02 0.06 -0.16 -0.09 0.06 8 1 -0.05 -0.12 -0.06 0.05 0.00 0.07 -0.23 -0.16 0.08 9 1 -0.01 -0.10 0.02 -0.01 0.01 0.00 -0.03 -0.19 0.11 10 1 -0.01 -0.01 0.15 -0.05 -0.09 -0.05 0.13 -0.14 -0.05 11 1 0.01 0.01 0.00 -0.05 -0.12 0.04 0.06 0.08 -0.04 12 1 -0.03 -0.04 -0.10 0.02 -0.12 0.11 -0.16 0.12 0.02 13 6 -0.01 0.02 0.04 -0.08 0.15 0.13 0.04 -0.07 -0.05 14 6 0.00 -0.01 0.05 0.01 0.10 0.16 0.01 -0.07 -0.04 15 6 0.03 -0.01 0.03 0.05 -0.01 0.06 0.00 -0.01 -0.01 16 6 0.03 0.00 0.00 -0.02 -0.04 -0.06 0.05 0.02 0.05 17 6 -0.01 0.00 0.00 -0.11 0.06 -0.09 0.07 -0.04 0.07 18 6 -0.03 0.01 0.03 -0.14 0.16 0.02 0.07 -0.09 0.02 19 1 -0.05 0.01 0.03 -0.23 0.24 -0.01 0.12 -0.13 0.04 20 1 -0.02 0.00 -0.02 -0.17 0.05 -0.19 0.09 -0.04 0.11 21 1 0.05 0.01 -0.03 0.00 -0.12 -0.13 0.06 0.08 0.07 22 1 0.05 -0.02 0.03 0.15 -0.08 0.09 -0.04 0.03 -0.02 23 1 0.01 -0.01 0.08 0.06 0.12 0.24 -0.01 -0.08 -0.07 24 6 0.04 0.09 -0.04 0.01 0.01 -0.07 0.06 0.03 -0.03 25 6 0.01 0.12 0.01 -0.01 0.01 -0.10 0.05 0.04 0.00 26 6 -0.01 0.05 0.06 0.01 -0.03 -0.08 0.01 0.02 0.02 27 6 0.01 -0.02 0.05 0.03 -0.10 -0.07 -0.02 -0.01 -0.01 28 6 0.00 -0.01 -0.03 -0.01 -0.07 -0.10 0.01 -0.02 -0.05 29 6 0.02 0.06 -0.08 -0.02 -0.03 -0.12 0.05 0.00 -0.06 30 1 0.02 0.06 -0.13 -0.02 -0.03 -0.16 0.07 -0.01 -0.09 31 1 -0.01 -0.06 -0.06 0.00 -0.08 -0.10 0.00 -0.05 -0.06 32 1 0.02 -0.08 0.09 0.07 -0.15 -0.04 -0.06 -0.02 -0.01 33 1 -0.02 0.06 0.11 0.00 -0.03 -0.04 -0.01 0.03 0.05 34 1 0.02 0.18 0.03 -0.03 0.01 -0.11 0.06 0.06 0.01 35 6 0.01 -0.03 -0.02 0.02 0.11 0.03 0.04 0.40 0.07 36 6 0.01 0.01 0.00 0.03 0.01 0.02 0.00 0.08 0.00 37 8 0.02 0.07 0.03 0.04 -0.06 0.00 0.04 -0.11 -0.01 38 6 0.02 -0.07 -0.02 0.06 0.04 0.01 0.05 0.03 0.03 39 6 0.01 0.00 -0.01 0.04 0.01 -0.03 0.00 0.02 -0.03 40 1 0.04 0.47 0.14 0.04 -0.22 -0.13 0.01 -0.19 -0.17 41 1 0.34 -0.27 0.12 -0.14 0.14 -0.09 -0.21 0.15 -0.08 42 1 -0.35 -0.10 -0.27 0.21 0.06 0.11 0.13 0.07 0.10 43 1 0.07 -0.17 0.03 0.04 0.10 -0.03 0.00 0.13 -0.03 44 1 -0.03 -0.11 -0.13 0.12 0.06 0.07 0.14 0.07 0.12 45 8 -0.01 0.00 0.00 0.02 -0.01 0.02 -0.08 -0.04 -0.03 46 1 0.01 -0.08 -0.04 0.04 0.08 0.03 0.01 0.20 0.01 22 23 24 A A A Frequencies -- 313.7551 387.1216 406.4677 Red. masses -- 6.0404 3.8608 2.8630 Frc consts -- 0.3503 0.3409 0.2787 IR Inten -- 23.3937 0.5818 0.2336 Atom AN X Y Z X Y Z X Y Z 1 15 0.03 -0.02 -0.04 -0.07 0.00 0.06 0.00 0.00 0.00 2 6 -0.04 0.01 -0.02 0.01 0.01 0.04 0.00 0.01 0.01 3 6 -0.04 0.05 0.03 0.03 -0.01 -0.02 -0.05 0.06 0.16 4 6 0.01 0.03 0.00 0.02 0.00 -0.03 0.05 -0.06 -0.16 5 6 0.03 -0.02 -0.04 -0.01 0.05 0.03 0.00 0.00 0.01 6 6 -0.01 -0.01 0.03 0.01 0.02 -0.02 -0.05 0.06 0.15 7 6 -0.05 0.00 0.03 0.03 0.01 -0.04 0.05 -0.07 -0.16 8 1 -0.07 -0.01 0.06 0.05 0.01 -0.08 0.11 -0.15 -0.37 9 1 0.00 -0.03 0.05 0.01 0.02 -0.04 -0.10 0.13 0.33 10 1 0.07 -0.05 -0.09 -0.04 0.07 0.09 -0.01 0.01 0.03 11 1 0.03 0.05 0.00 0.02 -0.03 -0.06 0.11 -0.14 -0.36 12 1 -0.06 0.08 0.04 0.04 -0.01 -0.03 -0.10 0.13 0.33 13 6 -0.01 0.03 0.03 -0.01 -0.04 -0.01 0.00 0.01 0.00 14 6 0.00 0.01 0.05 0.02 0.00 -0.03 0.06 0.07 -0.03 15 6 0.02 -0.01 0.02 0.00 0.01 -0.01 -0.06 -0.07 0.04 16 6 0.02 0.00 -0.01 -0.02 -0.02 0.03 0.00 0.01 -0.01 17 6 -0.02 0.00 -0.01 0.03 0.01 0.01 0.06 0.07 -0.04 18 6 -0.03 0.02 0.02 0.03 -0.01 -0.01 -0.07 -0.07 0.04 19 1 -0.06 0.03 0.02 0.06 -0.01 -0.01 -0.15 -0.16 0.08 20 1 -0.04 0.00 -0.03 0.05 0.03 0.01 0.13 0.15 -0.08 21 1 0.04 0.00 -0.04 -0.05 -0.04 0.05 0.01 0.02 -0.01 22 1 0.04 -0.03 0.03 -0.01 0.03 -0.02 -0.14 -0.16 0.08 23 1 0.00 0.00 0.07 0.04 0.03 -0.06 0.13 0.16 -0.07 24 6 -0.09 -0.07 0.06 0.01 0.04 -0.02 0.00 0.00 0.00 25 6 -0.10 -0.07 0.02 0.05 0.02 -0.01 0.02 -0.01 0.01 26 6 -0.02 -0.02 -0.01 0.02 0.00 0.00 -0.02 0.01 -0.01 27 6 0.04 0.04 0.05 -0.03 -0.02 -0.04 0.00 0.00 0.00 28 6 -0.02 0.07 0.09 0.01 -0.04 -0.03 0.02 -0.01 0.01 29 6 -0.09 0.01 0.11 0.03 -0.01 -0.04 -0.02 0.01 -0.01 30 1 -0.13 0.04 0.18 0.07 -0.03 -0.06 -0.05 0.03 -0.03 31 1 0.00 0.12 0.12 0.02 -0.06 -0.03 0.04 -0.02 0.02 32 1 0.11 0.06 0.03 -0.07 -0.01 -0.04 0.01 0.00 0.01 33 1 0.01 -0.04 -0.09 0.02 0.00 0.04 -0.05 0.03 -0.03 34 1 -0.12 -0.10 -0.01 0.06 0.01 0.00 0.04 -0.03 0.02 35 6 0.02 -0.09 -0.20 -0.06 0.00 0.09 0.00 -0.01 -0.01 36 6 0.01 -0.01 -0.09 -0.08 -0.03 0.10 0.00 0.00 0.00 37 8 0.19 -0.02 0.10 -0.08 0.00 0.01 0.00 0.00 0.00 38 6 0.26 -0.02 0.00 0.02 0.07 -0.19 0.00 0.00 0.00 39 6 0.14 0.04 -0.14 0.25 0.01 -0.06 -0.01 0.00 0.00 40 1 0.20 0.12 -0.27 0.12 -0.10 0.27 -0.01 0.00 0.00 41 1 0.06 0.02 -0.11 0.49 0.00 -0.10 -0.01 0.00 0.00 42 1 0.02 0.03 -0.13 0.49 0.02 -0.10 -0.01 0.00 0.00 43 1 0.34 -0.03 0.00 0.06 0.06 -0.19 0.00 0.00 0.01 44 1 0.31 -0.03 -0.04 0.07 0.07 -0.18 -0.01 0.00 0.00 45 8 -0.31 0.04 -0.02 -0.16 -0.05 0.11 0.01 0.01 0.00 46 1 -0.04 0.07 -0.14 -0.04 -0.04 0.08 0.01 0.03 0.01 25 26 27 A A A Frequencies -- 409.6756 412.6300 443.0579 Red. masses -- 2.8379 2.8480 5.0043 Frc consts -- 0.2806 0.2857 0.5788 IR Inten -- 0.0067 0.2026 14.5982 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.09 0.20 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.07 0.03 0.14 3 6 0.01 -0.02 -0.06 0.02 -0.03 -0.07 0.03 0.02 -0.06 4 6 -0.01 0.02 0.05 -0.02 0.03 0.08 0.05 0.03 -0.07 5 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.12 0.08 6 6 0.01 -0.02 -0.05 0.02 -0.03 -0.07 0.00 0.01 -0.09 7 6 -0.02 0.02 0.05 -0.02 0.03 0.08 -0.04 0.02 -0.05 8 1 -0.04 0.05 0.12 -0.05 0.07 0.18 0.01 0.01 -0.14 9 1 0.04 -0.05 -0.12 0.05 -0.06 -0.15 0.05 -0.08 -0.17 10 1 0.00 0.00 0.00 0.01 -0.01 -0.02 -0.03 0.16 0.19 11 1 -0.03 0.05 0.11 -0.05 0.07 0.17 0.07 -0.02 -0.16 12 1 0.03 -0.04 -0.12 0.04 -0.06 -0.15 0.04 0.03 -0.19 13 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.03 -0.11 0.05 14 6 0.08 0.10 -0.05 0.07 0.08 -0.04 -0.01 0.04 -0.04 15 6 -0.09 -0.10 0.05 -0.07 -0.08 0.04 -0.03 0.07 -0.04 16 6 0.00 0.01 0.00 0.01 0.00 0.00 -0.12 -0.03 -0.03 17 6 0.08 0.09 -0.05 0.07 0.07 -0.03 0.02 0.03 -0.07 18 6 -0.09 -0.10 0.05 -0.07 -0.08 0.04 0.02 -0.02 -0.07 19 1 -0.20 -0.23 0.11 -0.15 -0.18 0.09 0.03 0.05 -0.10 20 1 0.18 0.21 -0.10 0.15 0.17 -0.08 0.10 0.09 -0.04 21 1 0.01 0.02 -0.01 0.02 0.01 0.00 -0.18 -0.08 0.02 22 1 -0.19 -0.22 0.11 -0.15 -0.17 0.09 0.04 0.11 -0.06 23 1 0.19 0.22 -0.11 0.16 0.18 -0.09 0.00 0.09 -0.13 24 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.12 -0.04 0.07 25 6 -0.11 0.07 -0.06 0.12 -0.08 0.06 0.02 0.03 -0.04 26 6 0.10 -0.07 0.05 -0.11 0.07 -0.06 -0.04 0.03 -0.05 27 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.07 -0.09 -0.01 28 6 -0.10 0.07 -0.06 0.11 -0.08 0.06 -0.05 -0.02 -0.05 29 6 0.10 -0.07 0.05 -0.11 0.08 -0.06 -0.03 0.01 -0.05 30 1 0.24 -0.16 0.13 -0.25 0.17 -0.14 -0.09 0.05 -0.13 31 1 -0.23 0.15 -0.12 0.25 -0.17 0.13 -0.11 0.03 -0.08 32 1 0.01 -0.01 0.00 -0.01 0.01 -0.01 0.14 -0.16 0.04 33 1 0.23 -0.15 0.12 -0.24 0.16 -0.13 -0.14 0.10 -0.06 34 1 -0.24 0.16 -0.13 0.26 -0.18 0.15 -0.05 0.05 -0.09 35 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.05 0.05 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.04 -0.09 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.09 -0.01 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.08 -0.03 0.09 39 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.01 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.06 -0.19 41 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.17 0.01 0.02 42 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.16 0.00 0.01 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.07 -0.02 0.08 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.08 -0.03 0.08 45 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 -0.09 46 1 0.00 -0.01 -0.01 0.01 0.07 0.02 -0.26 -0.30 -0.06 28 29 30 A A A Frequencies -- 451.5105 465.0164 519.6882 Red. masses -- 4.5153 5.2085 2.9593 Frc consts -- 0.5423 0.6636 0.4709 IR Inten -- 5.6961 20.4044 46.7044 Atom AN X Y Z X Y Z X Y Z 1 15 0.11 -0.12 -0.02 0.12 0.15 0.09 0.03 -0.08 0.12 2 6 0.01 -0.07 -0.14 -0.04 0.09 0.09 0.01 -0.09 -0.12 3 6 -0.01 0.03 0.02 -0.04 -0.03 -0.03 0.00 0.01 0.00 4 6 0.00 0.05 0.06 -0.01 -0.05 -0.04 0.01 0.04 0.05 5 6 0.05 0.00 -0.11 -0.03 -0.04 0.10 0.04 0.01 -0.08 6 6 -0.03 0.04 0.06 0.04 -0.06 -0.03 -0.03 0.03 0.05 7 6 -0.04 0.02 0.02 0.01 -0.03 0.01 -0.04 0.00 -0.03 8 1 -0.06 0.07 0.11 -0.01 -0.09 -0.05 -0.05 0.05 0.05 9 1 -0.05 0.04 0.18 0.06 -0.08 -0.13 -0.06 0.04 0.19 10 1 0.09 -0.05 -0.21 -0.05 -0.02 0.18 0.06 -0.01 -0.13 11 1 -0.03 0.10 0.16 0.05 -0.04 -0.12 -0.03 0.07 0.16 12 1 -0.05 0.10 0.10 -0.01 -0.09 -0.09 -0.03 0.09 0.07 13 6 0.02 0.02 0.03 0.20 0.16 -0.10 0.10 0.05 0.00 14 6 -0.03 0.03 0.02 -0.05 -0.04 -0.01 -0.02 0.02 0.02 15 6 -0.03 0.01 0.00 -0.10 -0.05 0.02 -0.05 0.00 0.02 16 6 -0.03 0.02 -0.06 0.07 0.16 -0.09 -0.01 0.06 -0.06 17 6 -0.03 -0.01 -0.04 -0.08 -0.10 0.02 -0.04 -0.04 -0.02 18 6 -0.02 0.01 -0.02 0.00 -0.06 -0.03 0.01 -0.01 -0.04 19 1 -0.07 0.02 -0.02 -0.12 -0.17 0.03 -0.07 -0.03 -0.02 20 1 -0.04 -0.02 -0.03 -0.19 -0.26 0.15 -0.08 -0.10 0.06 21 1 -0.02 0.03 -0.07 0.17 0.30 -0.14 0.01 0.09 -0.08 22 1 0.00 -0.03 0.01 -0.24 -0.20 0.09 -0.07 -0.08 0.06 23 1 -0.06 0.02 0.00 -0.21 -0.19 0.01 -0.08 -0.03 0.00 24 6 0.19 -0.14 0.08 0.02 -0.04 0.09 -0.09 0.11 -0.05 25 6 -0.04 0.03 0.01 -0.02 -0.04 -0.03 0.02 0.04 -0.02 26 6 -0.09 0.07 -0.01 -0.01 -0.01 -0.08 0.06 -0.02 0.02 27 6 0.13 -0.05 0.12 0.05 -0.06 -0.06 -0.07 0.02 -0.05 28 6 -0.07 0.08 -0.03 -0.04 -0.02 -0.01 0.04 -0.05 0.00 29 6 -0.03 0.06 -0.02 -0.07 -0.05 0.02 0.02 0.01 -0.03 30 1 -0.18 0.15 -0.06 -0.10 -0.03 -0.02 0.13 -0.06 -0.02 31 1 -0.21 0.15 -0.11 -0.06 0.07 0.00 0.14 -0.12 0.05 32 1 0.26 -0.14 0.19 0.11 -0.08 -0.05 -0.11 0.02 -0.06 33 1 -0.23 0.16 -0.11 -0.06 0.02 -0.10 0.15 -0.08 0.13 34 1 -0.16 0.16 -0.04 -0.07 -0.08 -0.09 0.11 -0.02 0.03 35 6 0.06 0.06 0.01 0.04 -0.06 -0.01 -0.02 -0.05 0.03 36 6 -0.01 -0.01 0.07 0.00 -0.03 0.00 0.00 0.02 -0.03 37 8 -0.09 0.00 -0.02 -0.04 0.02 -0.02 0.02 -0.01 -0.02 38 6 -0.09 0.03 -0.09 -0.05 0.02 -0.04 0.01 -0.01 0.01 39 6 0.03 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 40 1 -0.05 -0.06 0.18 -0.03 -0.03 0.09 0.01 0.01 -0.03 41 1 0.15 -0.01 -0.01 0.05 -0.01 0.00 -0.03 0.00 0.00 42 1 0.15 0.00 -0.01 0.05 0.00 0.00 -0.03 0.00 0.00 43 1 -0.09 0.03 -0.08 -0.06 0.01 -0.03 0.00 -0.01 0.01 44 1 -0.08 0.04 -0.07 -0.07 0.02 -0.04 0.01 -0.01 0.01 45 8 -0.03 -0.03 0.07 -0.06 0.00 0.02 -0.03 0.03 -0.01 46 1 0.11 -0.09 -0.04 0.01 -0.04 0.00 -0.09 0.67 0.29 31 32 33 A A A Frequencies -- 526.6601 534.9114 541.0280 Red. masses -- 2.9776 5.2663 1.6345 Frc consts -- 0.4866 0.8878 0.2819 IR Inten -- 86.2039 65.9557 11.3002 Atom AN X Y Z X Y Z X Y Z 1 15 0.01 0.14 0.05 0.23 -0.01 0.00 0.00 0.05 0.05 2 6 0.03 0.02 -0.11 -0.06 0.06 0.05 0.04 -0.03 -0.12 3 6 -0.04 0.00 -0.02 -0.07 0.02 -0.03 0.00 -0.01 -0.01 4 6 -0.05 0.01 0.03 0.00 0.00 -0.04 -0.02 0.01 0.05 5 6 0.00 -0.08 -0.03 0.00 -0.01 0.06 0.02 -0.04 -0.07 6 6 0.00 -0.02 0.05 0.02 -0.04 -0.02 -0.01 0.02 0.06 7 6 0.02 -0.02 0.01 -0.05 0.00 0.00 0.02 -0.01 -0.02 8 1 -0.04 -0.04 0.08 -0.07 -0.07 -0.06 -0.01 0.02 0.08 9 1 -0.03 0.05 0.13 0.05 -0.10 -0.10 -0.05 0.08 0.18 10 1 0.02 -0.09 -0.06 0.01 0.00 0.09 0.02 -0.05 -0.10 11 1 -0.04 0.08 0.11 0.07 0.02 -0.12 -0.05 0.06 0.17 12 1 -0.05 -0.01 0.07 -0.06 0.00 -0.09 -0.02 0.02 0.09 13 6 -0.09 -0.13 0.03 -0.07 -0.15 0.14 0.00 -0.01 0.00 14 6 0.00 -0.03 -0.03 -0.04 0.04 0.06 0.01 0.00 -0.01 15 6 0.03 0.05 -0.03 0.02 0.09 0.00 0.00 0.01 0.00 16 6 -0.06 -0.06 0.04 -0.13 -0.05 -0.03 -0.01 0.00 0.00 17 6 0.05 0.05 -0.01 0.03 0.05 -0.08 0.01 0.00 0.00 18 6 0.01 -0.03 -0.02 -0.02 -0.02 -0.02 0.00 -0.02 -0.01 19 1 0.11 0.04 -0.06 0.00 0.14 -0.09 0.00 -0.02 -0.01 20 1 0.16 0.16 -0.05 0.18 0.20 -0.12 0.02 0.01 0.01 21 1 -0.09 -0.08 0.07 -0.16 -0.10 -0.02 -0.02 -0.01 0.01 22 1 0.11 0.19 -0.10 0.21 0.18 -0.06 0.00 0.01 0.00 23 1 0.09 0.07 -0.08 0.04 0.15 -0.05 -0.01 0.00 -0.03 24 6 0.06 -0.02 0.08 -0.17 0.07 -0.07 -0.03 0.03 0.01 25 6 0.02 0.01 -0.02 -0.05 -0.03 0.01 0.01 0.01 -0.01 26 6 0.00 0.03 -0.05 0.06 -0.05 0.02 0.02 0.00 -0.01 27 6 0.05 -0.06 -0.04 -0.07 0.07 -0.05 -0.01 0.00 -0.04 28 6 -0.05 -0.01 -0.03 0.06 -0.03 0.04 0.00 -0.02 0.01 29 6 -0.02 -0.04 0.01 -0.04 -0.01 0.02 -0.02 -0.01 0.01 30 1 -0.05 -0.02 -0.06 0.07 -0.08 0.11 0.00 -0.03 0.00 31 1 -0.11 0.08 -0.04 0.23 -0.11 0.14 0.05 -0.02 0.04 32 1 0.07 -0.09 -0.02 -0.10 0.11 -0.08 -0.02 0.01 -0.04 33 1 -0.08 0.08 -0.05 0.22 -0.16 0.07 0.04 -0.02 0.02 34 1 -0.05 0.00 -0.07 0.07 -0.12 0.07 0.01 -0.03 -0.02 35 6 -0.01 -0.11 -0.04 0.14 0.02 -0.06 -0.01 0.02 0.03 36 6 0.00 -0.02 0.00 0.04 -0.02 0.04 0.00 -0.02 -0.02 37 8 0.00 0.00 0.01 -0.06 0.01 -0.02 0.01 0.02 0.00 38 6 0.00 0.00 0.00 -0.10 0.03 -0.07 0.01 0.00 0.01 39 6 0.00 0.00 0.00 -0.03 -0.01 0.02 0.00 0.00 0.00 40 1 0.00 0.00 0.00 -0.08 -0.05 0.15 0.01 0.01 -0.02 41 1 0.00 0.00 0.00 0.07 -0.01 0.00 -0.02 0.00 0.00 42 1 0.00 0.00 0.00 0.07 0.00 0.01 -0.01 0.00 0.00 43 1 0.01 -0.01 0.01 -0.11 0.02 -0.06 0.01 0.00 0.01 44 1 0.00 0.00 -0.01 -0.11 0.03 -0.05 0.01 0.00 0.01 45 8 0.02 0.02 0.01 -0.04 -0.02 0.06 -0.01 -0.02 -0.02 46 1 0.05 0.71 0.24 0.18 -0.15 -0.12 -0.10 -0.86 -0.27 34 35 36 A A A Frequencies -- 633.9624 634.6291 635.3351 Red. masses -- 6.4309 6.4404 6.4296 Frc consts -- 1.5228 1.5283 1.5291 IR Inten -- 0.2553 0.1940 0.0929 Atom AN X Y Z X Y Z X Y Z 1 15 -0.01 0.01 0.00 -0.02 -0.01 0.00 0.00 -0.01 -0.01 2 6 -0.10 0.03 -0.04 -0.09 0.00 -0.03 -0.01 -0.01 0.01 3 6 -0.20 -0.14 -0.01 -0.16 -0.13 0.00 -0.01 -0.01 0.01 4 6 0.11 -0.19 0.11 0.12 -0.18 0.11 0.01 -0.01 0.00 5 6 0.10 -0.03 0.04 0.09 0.00 0.03 0.01 0.01 0.00 6 6 0.22 0.15 0.01 0.19 0.14 0.00 0.01 0.01 -0.01 7 6 -0.10 0.18 -0.10 -0.10 0.17 -0.10 -0.01 0.01 -0.01 8 1 -0.19 0.08 -0.09 -0.17 0.09 -0.08 -0.01 0.01 -0.01 9 1 0.25 0.05 0.07 0.22 0.03 0.05 0.01 -0.01 -0.01 10 1 -0.19 0.01 -0.06 -0.17 0.04 -0.06 -0.01 0.01 0.00 11 1 0.21 -0.08 0.11 0.19 -0.10 0.10 0.01 -0.02 0.00 12 1 -0.23 -0.06 -0.04 -0.19 -0.04 -0.04 -0.01 0.00 0.00 13 6 -0.01 0.00 0.00 -0.01 0.01 -0.01 0.04 -0.09 -0.10 14 6 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.24 -0.21 0.00 15 6 0.00 -0.01 -0.02 0.00 -0.01 -0.01 0.10 0.07 0.32 16 6 0.01 -0.01 0.01 0.01 0.00 0.01 -0.05 0.09 0.10 17 6 0.01 0.00 0.00 0.00 0.00 0.01 -0.26 0.23 0.01 18 6 0.00 0.01 0.02 0.00 0.01 0.01 -0.10 -0.06 -0.29 19 1 0.00 0.00 0.02 0.00 0.00 0.01 0.03 -0.16 -0.26 20 1 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.19 0.24 0.16 21 1 0.00 0.00 0.02 0.01 0.00 0.01 0.09 -0.18 -0.19 22 1 0.00 0.01 -0.02 -0.01 -0.01 -0.01 -0.04 0.17 0.29 23 1 0.00 0.00 0.01 0.00 -0.01 0.01 0.17 -0.22 -0.14 24 6 0.07 0.06 -0.04 -0.07 -0.07 0.04 0.00 -0.01 -0.02 25 6 0.10 0.00 -0.19 -0.11 0.00 0.21 0.00 -0.01 0.00 26 6 -0.10 -0.20 -0.07 0.10 0.22 0.08 -0.01 -0.01 0.00 27 6 -0.06 -0.07 0.04 0.07 0.07 -0.04 0.00 0.01 0.02 28 6 -0.12 0.00 0.21 0.13 0.00 -0.23 0.00 0.01 0.00 29 6 0.09 0.18 0.07 -0.09 -0.20 -0.08 0.01 0.01 0.00 30 1 0.13 0.16 -0.04 -0.15 -0.17 0.04 0.00 0.01 0.01 31 1 -0.15 -0.09 0.15 0.15 0.11 -0.18 -0.01 0.00 -0.01 32 1 0.12 0.11 -0.08 -0.14 -0.12 0.10 0.00 0.01 0.01 33 1 -0.15 -0.17 0.04 0.15 0.20 -0.05 -0.01 -0.01 -0.01 34 1 0.13 0.08 -0.14 -0.14 -0.09 0.16 0.00 0.01 0.01 35 6 0.00 0.00 0.00 -0.02 0.00 0.01 0.01 0.01 -0.01 36 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.01 0.01 -0.02 0.00 0.00 0.01 41 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 44 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 45 8 0.01 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 46 1 0.01 0.02 0.00 -0.03 -0.01 0.01 0.03 -0.03 -0.02 37 38 39 A A A Frequencies -- 695.1994 710.8647 712.3154 Red. masses -- 6.3040 1.8934 1.8306 Frc consts -- 1.7951 0.5637 0.5473 IR Inten -- 2.6764 28.3501 26.9660 Atom AN X Y Z X Y Z X Y Z 1 15 -0.04 -0.02 0.03 0.00 0.00 0.01 0.00 0.01 0.00 2 6 0.05 0.19 -0.06 0.00 0.00 0.01 0.00 -0.01 0.00 3 6 -0.14 0.07 -0.08 0.00 0.00 -0.01 0.00 0.00 0.01 4 6 -0.15 0.06 -0.06 0.00 0.00 0.01 0.01 -0.01 -0.01 5 6 -0.05 -0.20 0.05 0.00 0.00 0.00 0.00 0.01 0.00 6 6 0.17 0.02 0.05 0.00 0.00 0.01 0.00 -0.01 -0.01 7 6 0.18 0.02 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 8 1 0.06 -0.11 0.05 0.01 -0.02 -0.04 -0.01 0.02 0.04 9 1 0.10 0.25 -0.04 0.01 -0.01 -0.02 -0.01 0.00 0.02 10 1 -0.05 -0.20 0.05 0.01 -0.02 -0.04 -0.01 0.02 0.04 11 1 0.01 0.25 -0.07 0.00 0.00 -0.01 -0.01 0.00 0.02 12 1 -0.09 -0.09 0.00 0.01 -0.01 -0.03 0.00 0.02 0.03 13 6 0.09 -0.04 0.08 -0.01 0.00 -0.01 0.06 0.08 -0.04 14 6 -0.01 0.06 0.09 0.00 0.00 -0.01 -0.05 -0.06 0.02 15 6 -0.02 0.06 0.09 0.00 -0.01 -0.01 0.09 0.10 -0.05 16 6 -0.09 0.05 -0.08 0.01 0.00 0.01 -0.04 -0.05 0.03 17 6 0.05 -0.08 -0.06 -0.01 0.00 0.01 0.09 0.11 -0.05 18 6 0.07 -0.07 -0.06 0.00 0.01 0.00 -0.05 -0.06 0.03 19 1 -0.04 -0.03 -0.07 0.02 0.01 0.00 -0.31 -0.35 0.18 20 1 0.10 -0.10 0.10 -0.01 0.01 -0.01 -0.10 -0.11 0.05 21 1 -0.11 0.03 -0.07 0.02 0.01 0.00 -0.36 -0.42 0.21 22 1 0.07 -0.06 0.13 -0.01 0.01 -0.02 -0.10 -0.11 0.05 23 1 -0.08 0.04 -0.01 0.02 0.01 -0.01 -0.31 -0.36 0.17 24 6 0.01 -0.11 -0.14 0.09 -0.06 0.05 0.01 -0.01 -0.01 25 6 -0.09 -0.11 0.03 -0.07 0.05 -0.04 -0.01 0.00 0.00 26 6 -0.09 -0.11 0.04 0.11 -0.08 0.06 0.00 -0.01 0.00 27 6 -0.01 0.11 0.15 -0.06 0.04 -0.03 0.00 0.01 0.01 28 6 0.11 0.07 -0.10 0.11 -0.08 0.06 0.01 0.00 0.00 29 6 0.10 0.07 -0.11 -0.07 0.04 -0.04 0.00 0.01 -0.01 30 1 0.02 0.12 0.03 -0.39 0.25 -0.20 -0.01 0.01 -0.01 31 1 0.02 -0.10 -0.21 -0.12 0.08 -0.06 0.00 -0.01 -0.01 32 1 -0.04 0.12 0.14 -0.46 0.31 -0.25 -0.02 0.02 0.00 33 1 -0.03 -0.14 -0.16 -0.11 0.07 -0.06 0.00 -0.01 -0.01 34 1 -0.06 0.04 0.10 -0.37 0.26 -0.21 -0.02 0.01 0.00 35 6 -0.09 -0.02 0.07 0.00 0.00 0.00 0.00 -0.01 0.01 36 6 -0.03 0.02 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 37 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 38 6 0.04 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.04 0.02 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 41 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.03 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.04 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 45 8 0.01 0.01 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 46 1 -0.17 0.01 0.08 0.00 0.03 0.01 -0.01 0.02 0.02 40 41 42 A A A Frequencies -- 715.5023 716.7651 720.2097 Red. masses -- 2.6345 3.3622 5.1825 Frc consts -- 0.7946 1.0177 1.5838 IR Inten -- 15.3304 19.5658 42.2997 Atom AN X Y Z X Y Z X Y Z 1 15 0.03 -0.02 0.03 -0.03 0.06 -0.04 0.03 0.13 0.07 2 6 -0.02 0.07 0.09 -0.05 -0.04 0.11 -0.03 -0.12 0.02 3 6 0.00 -0.02 -0.09 0.08 -0.06 -0.04 0.10 -0.05 0.05 4 6 -0.06 0.06 0.10 0.03 0.00 0.14 0.11 -0.06 0.03 5 6 0.01 -0.05 -0.05 0.03 0.06 -0.07 0.04 0.13 -0.05 6 6 -0.01 0.05 0.13 -0.10 0.04 0.09 -0.12 -0.03 -0.06 7 6 0.05 -0.03 -0.06 -0.05 -0.03 -0.08 -0.12 -0.03 -0.04 8 1 0.14 -0.19 -0.42 0.09 -0.12 -0.41 -0.09 0.13 0.14 9 1 0.06 -0.02 -0.17 0.01 -0.16 -0.13 -0.14 -0.11 0.23 10 1 0.15 -0.23 -0.48 0.14 -0.10 -0.48 -0.03 0.21 0.16 11 1 0.04 0.00 -0.14 0.03 -0.17 -0.07 -0.06 -0.12 0.23 12 1 0.09 -0.16 -0.37 0.14 -0.10 -0.33 0.03 0.10 0.13 13 6 -0.06 0.03 -0.06 0.09 -0.03 0.07 -0.03 0.01 -0.02 14 6 0.00 -0.05 -0.07 -0.01 0.05 0.09 -0.01 -0.02 -0.04 15 6 0.01 -0.04 -0.08 -0.01 0.07 0.09 -0.01 -0.03 -0.04 16 6 0.06 -0.04 0.06 -0.09 0.04 -0.08 0.02 -0.02 0.03 17 6 -0.04 0.07 0.04 0.07 -0.07 -0.06 -0.01 0.00 0.02 18 6 -0.05 0.06 0.04 0.06 -0.08 -0.05 -0.02 0.01 0.02 19 1 0.00 0.00 0.07 -0.04 -0.05 -0.06 0.09 0.10 -0.02 20 1 -0.10 0.06 -0.07 0.13 -0.09 0.10 0.08 0.13 -0.08 21 1 0.06 -0.04 0.06 -0.12 0.01 -0.06 0.12 0.13 -0.02 22 1 -0.07 0.04 -0.11 0.10 -0.04 0.13 0.05 0.13 -0.12 23 1 0.04 -0.05 0.01 -0.08 0.02 0.01 0.09 0.07 -0.05 24 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.01 -0.11 -0.15 25 6 -0.01 -0.02 0.01 0.01 -0.01 0.00 -0.10 -0.14 0.02 26 6 -0.03 -0.01 0.00 -0.01 0.00 0.00 -0.12 -0.15 0.02 27 6 0.00 0.01 0.02 0.01 -0.01 0.01 -0.01 0.12 0.16 28 6 0.01 0.02 -0.02 0.00 0.00 0.00 0.11 0.08 -0.10 29 6 0.02 0.01 -0.01 0.01 -0.01 0.01 0.11 0.07 -0.11 30 1 0.06 -0.02 0.03 -0.03 0.02 -0.01 0.06 0.10 0.04 31 1 0.04 -0.04 -0.02 -0.06 0.04 -0.03 0.04 -0.13 -0.22 32 1 0.06 -0.03 0.06 -0.02 0.03 -0.02 0.02 0.13 0.15 33 1 0.03 -0.05 -0.01 -0.06 0.03 -0.04 -0.03 -0.21 -0.21 34 1 0.04 -0.03 0.04 -0.02 0.01 -0.01 -0.05 0.01 0.11 35 6 0.04 -0.02 0.06 -0.05 0.02 -0.08 0.02 -0.03 0.04 36 6 0.04 0.01 0.00 -0.05 0.00 0.01 0.02 -0.03 -0.02 37 8 0.03 0.02 -0.06 -0.04 -0.03 0.07 0.02 0.02 -0.03 38 6 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 39 6 -0.02 0.00 0.01 0.02 0.01 -0.02 -0.01 0.00 0.01 40 1 -0.01 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 -0.02 41 1 -0.04 0.00 0.02 0.06 0.00 -0.02 -0.03 0.00 0.01 42 1 -0.05 -0.01 0.02 0.06 0.01 -0.02 -0.03 0.00 0.01 43 1 -0.04 0.01 0.00 0.05 0.00 0.00 -0.02 0.00 0.01 44 1 -0.04 0.00 0.00 0.05 0.00 0.00 -0.02 0.00 -0.01 45 8 -0.06 -0.01 0.01 0.07 0.00 -0.02 -0.03 0.01 0.01 46 1 0.00 -0.01 0.07 0.01 0.04 -0.08 -0.01 0.02 0.06 43 44 45 A A A Frequencies -- 743.6116 764.1363 767.5018 Red. masses -- 4.5782 1.7590 2.0068 Frc consts -- 1.4916 0.6052 0.6965 IR Inten -- 43.0164 16.7112 12.7983 Atom AN X Y Z X Y Z X Y Z 1 15 0.08 -0.02 0.06 0.02 -0.01 0.00 0.02 -0.03 0.00 2 6 0.00 0.01 0.01 -0.02 0.03 0.08 -0.01 0.03 0.05 3 6 -0.02 0.01 -0.02 0.01 -0.01 -0.05 0.00 0.00 -0.03 4 6 -0.02 0.02 -0.01 0.00 0.01 0.00 -0.01 0.01 0.00 5 6 0.00 -0.02 0.00 0.02 -0.03 -0.06 0.01 -0.03 -0.03 6 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 7 6 0.00 0.00 -0.01 0.01 -0.02 -0.05 0.02 -0.01 -0.02 8 1 0.00 -0.01 0.00 -0.03 0.03 0.07 0.00 0.01 0.03 9 1 -0.01 0.01 0.03 -0.09 0.12 0.31 -0.04 0.09 0.16 10 1 0.01 -0.01 0.02 -0.06 0.09 0.22 -0.04 0.03 0.13 11 1 0.00 0.05 0.01 -0.08 0.12 0.27 -0.05 0.09 0.15 12 1 -0.01 0.00 -0.01 -0.02 0.02 0.03 -0.01 0.00 0.02 13 6 -0.07 -0.01 -0.03 -0.06 -0.07 0.03 0.09 0.11 -0.06 14 6 0.03 -0.02 -0.08 0.03 0.04 -0.03 -0.05 -0.06 0.02 15 6 0.00 -0.04 -0.07 0.00 -0.01 -0.01 0.01 0.00 -0.02 16 6 0.08 0.00 0.04 0.05 0.04 -0.02 -0.05 -0.08 0.05 17 6 -0.05 0.05 0.04 -0.01 0.01 0.01 -0.01 0.02 0.00 18 6 -0.02 0.07 0.02 0.02 0.05 -0.01 -0.06 -0.05 0.03 19 1 -0.02 -0.03 0.06 -0.03 -0.03 0.03 0.05 0.06 -0.02 20 1 -0.21 -0.08 0.01 -0.22 -0.22 0.10 0.28 0.36 -0.19 21 1 -0.02 -0.11 0.10 -0.14 -0.18 0.09 0.24 0.25 -0.12 22 1 -0.21 -0.11 -0.03 -0.21 -0.23 0.10 0.28 0.35 -0.19 23 1 0.00 -0.08 0.00 -0.03 -0.04 0.02 0.05 0.04 -0.02 24 6 0.04 -0.04 0.01 -0.08 0.06 -0.04 -0.06 0.04 -0.03 25 6 -0.05 0.00 -0.02 0.04 -0.04 0.03 0.03 -0.02 0.02 26 6 -0.02 -0.03 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 27 6 -0.05 0.05 -0.01 0.06 -0.04 0.03 0.04 -0.03 0.02 28 6 0.02 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 29 6 -0.03 0.04 -0.04 0.05 -0.03 0.03 0.03 -0.02 0.02 30 1 0.11 -0.06 0.07 -0.06 0.04 -0.03 -0.05 0.03 -0.02 31 1 0.30 -0.21 0.12 -0.29 0.19 -0.16 -0.22 0.15 -0.11 32 1 0.21 -0.12 0.13 -0.21 0.14 -0.11 -0.16 0.10 -0.09 33 1 0.26 -0.22 0.11 -0.27 0.18 -0.16 -0.19 0.14 -0.10 34 1 0.07 -0.06 0.06 -0.05 0.03 -0.02 -0.02 0.01 -0.02 35 6 -0.14 0.08 -0.19 0.01 0.00 -0.03 -0.03 0.04 -0.01 36 6 -0.14 -0.02 -0.02 0.00 0.04 0.01 -0.03 -0.06 -0.03 37 8 -0.11 -0.07 0.24 -0.01 -0.01 0.01 -0.03 -0.01 0.06 38 6 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 39 6 0.05 0.02 -0.06 0.00 0.00 0.00 0.01 0.01 -0.01 40 1 -0.02 -0.04 0.12 -0.01 0.00 0.02 -0.01 -0.02 0.03 41 1 0.19 0.00 -0.07 0.02 0.00 -0.01 0.03 -0.01 -0.01 42 1 0.20 0.02 -0.07 0.01 0.00 0.01 0.06 0.00 -0.03 43 1 0.14 -0.02 0.00 0.00 0.01 -0.01 0.03 -0.02 0.02 44 1 0.14 0.00 -0.02 0.00 0.00 0.01 0.03 0.00 -0.03 45 8 0.17 0.03 -0.06 0.01 -0.01 0.00 0.03 0.03 -0.02 46 1 -0.16 0.06 -0.19 0.01 0.01 -0.03 -0.07 0.01 -0.02 46 47 48 A A A Frequencies -- 769.0226 773.5786 811.7576 Red. masses -- 1.9346 6.3385 1.1327 Frc consts -- 0.6741 2.2348 0.4398 IR Inten -- 15.5436 24.0032 0.0770 Atom AN X Y Z X Y Z X Y Z 1 15 -0.02 0.00 -0.03 0.02 0.01 0.02 0.00 0.00 0.00 2 6 -0.04 0.05 0.13 0.02 -0.03 -0.07 0.00 0.00 0.00 3 6 0.02 -0.03 -0.06 -0.01 0.01 0.04 0.00 0.00 0.00 4 6 0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 5 6 0.03 -0.04 -0.09 -0.01 0.02 0.04 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 7 6 0.03 -0.03 -0.07 -0.01 0.01 0.03 0.00 0.00 0.00 8 1 -0.02 0.04 0.09 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.13 0.19 0.44 0.05 -0.08 -0.17 0.00 0.00 0.00 10 1 -0.10 0.13 0.32 0.04 -0.04 -0.11 0.00 0.00 0.00 11 1 -0.12 0.15 0.39 0.05 -0.08 -0.17 0.00 0.00 0.00 12 1 -0.01 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 13 6 0.02 0.01 0.00 0.03 0.05 -0.03 0.00 0.00 0.00 14 6 -0.01 0.00 0.02 -0.02 -0.03 0.00 0.00 0.00 0.00 15 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.00 0.00 0.00 16 6 -0.02 -0.01 -0.01 -0.01 -0.03 0.02 0.00 0.00 0.00 17 6 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 18 6 0.00 -0.02 0.00 -0.03 -0.01 0.02 0.00 0.00 0.00 19 1 0.01 0.01 -0.02 0.02 0.04 -0.01 0.00 0.00 0.00 20 1 0.07 0.05 -0.01 0.11 0.16 -0.09 0.00 0.00 0.00 21 1 0.03 0.05 -0.04 0.12 0.12 -0.05 0.00 0.00 0.00 22 1 0.07 0.05 0.00 0.11 0.15 -0.09 0.00 0.00 0.00 23 1 0.00 0.02 0.00 0.03 0.02 -0.02 0.00 0.00 0.00 24 6 0.08 -0.05 0.05 -0.04 0.03 -0.03 0.00 0.00 0.00 25 6 -0.03 0.03 -0.02 0.02 -0.03 0.01 0.00 0.00 0.00 26 6 0.01 0.01 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 27 6 -0.05 0.03 -0.04 0.02 -0.01 0.02 0.00 0.00 0.00 28 6 -0.01 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 29 6 -0.06 0.02 -0.01 0.02 -0.01 0.01 0.00 0.00 0.00 30 1 0.05 -0.04 0.03 0.01 0.00 0.00 0.00 0.00 0.00 31 1 0.27 -0.16 0.17 -0.10 0.06 -0.06 0.00 0.00 0.00 32 1 0.20 -0.14 0.09 -0.06 0.05 -0.04 0.00 0.00 0.00 33 1 0.25 -0.15 0.15 -0.11 0.06 -0.07 0.00 0.00 0.00 34 1 0.03 -0.02 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 35 6 0.01 -0.03 0.00 -0.04 -0.18 -0.07 0.00 -0.01 0.00 36 6 0.02 0.08 0.03 -0.01 0.56 0.18 0.00 0.05 0.02 37 8 0.01 -0.01 -0.03 -0.03 -0.12 0.01 0.00 -0.03 -0.01 38 6 0.00 -0.01 0.00 0.00 -0.05 -0.01 0.00 0.07 0.02 39 6 0.00 0.00 0.01 0.01 -0.01 -0.02 0.00 0.04 0.01 40 1 0.00 0.01 -0.01 0.01 0.06 0.04 -0.01 -0.18 -0.06 41 1 -0.01 0.01 -0.01 0.14 0.13 -0.13 -0.25 -0.28 0.28 42 1 -0.03 0.00 0.03 -0.07 0.04 0.16 0.24 -0.06 -0.41 43 1 -0.02 0.03 -0.02 0.03 0.20 -0.18 -0.16 -0.35 0.33 44 1 -0.01 0.01 0.03 0.04 0.04 0.27 0.14 -0.08 -0.48 45 8 -0.02 -0.03 0.00 0.01 -0.16 -0.08 0.00 -0.01 -0.01 46 1 0.04 0.02 0.02 -0.07 -0.15 -0.06 0.00 -0.02 -0.01 49 50 51 A A A Frequencies -- 864.9810 866.8490 872.6769 Red. masses -- 1.2470 1.2507 1.3371 Frc consts -- 0.5497 0.5537 0.6000 IR Inten -- 0.1904 1.1774 3.5093 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 -0.04 4 6 0.00 0.00 0.00 -0.01 0.01 0.02 0.03 -0.03 -0.07 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 6 6 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.02 0.06 7 6 0.00 0.00 0.00 0.01 -0.01 -0.02 -0.02 0.02 0.06 8 1 -0.01 0.01 0.03 -0.03 0.04 0.10 0.12 -0.17 -0.42 9 1 -0.01 0.00 0.02 -0.03 0.04 0.09 0.12 -0.17 -0.41 10 1 0.00 0.00 -0.01 0.01 -0.01 -0.03 -0.03 0.04 0.10 11 1 0.01 -0.01 -0.03 0.04 -0.05 -0.12 -0.15 0.19 0.51 12 1 0.00 -0.01 -0.02 0.02 -0.03 -0.08 -0.09 0.12 0.32 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.04 0.04 -0.02 0.02 0.03 -0.01 0.01 0.01 0.00 15 6 0.04 0.05 -0.02 0.02 0.03 -0.01 0.01 0.01 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.04 -0.04 0.02 -0.02 -0.03 0.01 -0.01 0.00 0.00 18 6 -0.04 -0.04 0.02 -0.02 -0.02 0.01 -0.01 0.00 0.00 19 1 0.24 0.28 -0.14 0.14 0.16 -0.08 0.04 0.05 -0.02 20 1 0.27 0.31 -0.15 0.16 0.19 -0.09 0.04 0.05 -0.03 21 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 -0.01 0.00 22 1 -0.27 -0.31 0.16 -0.16 -0.18 0.09 -0.05 -0.05 0.03 23 1 -0.25 -0.29 0.14 -0.15 -0.17 0.08 -0.04 -0.04 0.02 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 -0.02 0.02 -0.02 0.04 -0.03 0.02 0.01 0.00 0.00 26 6 -0.03 0.02 -0.02 0.05 -0.03 0.03 0.01 0.00 0.00 27 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 28 6 0.03 -0.02 0.02 -0.05 0.03 -0.02 -0.01 0.01 0.00 29 6 0.03 -0.02 0.02 -0.05 0.03 -0.02 -0.01 0.00 0.00 30 1 -0.20 0.13 -0.10 0.31 -0.20 0.16 0.05 -0.03 0.03 31 1 -0.20 0.13 -0.11 0.32 -0.21 0.17 0.06 -0.04 0.04 32 1 0.02 -0.02 0.01 -0.03 0.02 -0.02 0.00 0.00 0.00 33 1 0.22 -0.15 0.12 -0.34 0.24 -0.19 -0.06 0.04 -0.03 34 1 0.17 -0.12 0.09 -0.27 0.19 -0.15 -0.05 0.04 -0.03 35 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 -0.01 0.03 36 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.01 37 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.01 -0.03 38 6 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 0.03 39 6 0.00 0.00 0.00 0.01 0.00 0.00 0.04 0.00 0.00 40 1 0.00 0.00 -0.01 0.01 0.01 -0.02 0.09 0.04 -0.14 41 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.06 0.01 0.00 42 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.05 -0.01 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.04 44 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 0.03 45 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 -0.02 0.00 0.01 -0.02 0.01 0.02 -0.04 -0.01 0.03 52 53 54 A A A Frequencies -- 876.2043 902.3241 948.7959 Red. masses -- 2.5556 4.3031 1.3746 Frc consts -- 1.1560 2.0642 0.7291 IR Inten -- 36.8555 141.7332 0.8694 Atom AN X Y Z X Y Z X Y Z 1 15 -0.07 -0.01 0.05 0.08 0.02 -0.10 0.00 0.01 -0.01 2 6 0.00 -0.01 -0.01 0.00 0.02 0.00 0.00 0.01 0.00 3 6 0.00 0.00 -0.02 0.01 -0.01 0.01 0.00 0.00 0.00 4 6 0.00 -0.01 -0.04 0.02 -0.02 0.01 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 6 6 0.01 0.02 0.03 -0.02 -0.01 -0.01 -0.01 0.00 0.00 7 6 0.00 0.02 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.06 -0.08 -0.19 0.00 -0.01 0.00 -0.01 0.01 0.03 9 1 0.08 -0.06 -0.22 -0.03 -0.02 0.03 0.00 -0.01 -0.02 10 1 -0.03 0.01 0.04 -0.01 0.02 0.01 0.01 -0.01 -0.02 11 1 -0.07 0.11 0.23 0.00 -0.05 0.01 0.00 0.00 0.02 12 1 -0.05 0.07 0.15 0.01 -0.01 -0.01 -0.01 0.01 0.02 13 6 0.00 0.01 0.00 -0.02 -0.03 0.01 -0.03 -0.03 0.01 14 6 0.01 0.01 0.00 -0.01 0.00 0.01 0.04 0.05 -0.02 15 6 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 6 -0.01 0.00 0.00 0.02 0.01 -0.01 -0.05 -0.05 0.03 17 6 0.00 -0.02 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 18 6 0.00 -0.01 0.00 -0.01 0.00 0.01 0.04 0.05 -0.03 19 1 0.03 0.03 -0.02 0.05 0.05 -0.02 -0.26 -0.29 0.15 20 1 0.08 0.06 -0.02 -0.07 -0.05 0.01 0.01 0.01 0.00 21 1 0.01 0.03 -0.01 -0.07 -0.11 0.02 0.26 0.31 -0.15 22 1 -0.04 -0.04 0.03 0.01 -0.02 0.02 0.01 0.02 -0.01 23 1 -0.05 -0.06 0.04 0.06 0.09 -0.04 -0.24 -0.28 0.13 24 6 0.00 0.00 0.01 0.01 -0.02 -0.01 0.03 -0.02 0.01 25 6 0.01 -0.01 0.00 0.00 0.01 0.00 -0.04 0.03 -0.02 26 6 0.00 -0.01 0.01 0.01 0.02 0.00 -0.01 0.01 0.00 27 6 0.00 0.01 0.01 0.00 -0.01 -0.02 0.05 -0.03 0.03 28 6 0.00 0.01 -0.02 -0.02 -0.01 0.03 0.01 -0.01 0.01 29 6 0.00 0.01 -0.01 0.00 0.00 0.01 -0.05 0.03 -0.03 30 1 0.05 -0.02 0.02 -0.03 0.02 -0.02 0.31 -0.20 0.15 31 1 0.07 -0.06 0.01 -0.01 0.02 0.04 -0.07 0.05 -0.03 32 1 0.00 -0.01 0.02 0.04 -0.03 0.00 -0.30 0.21 -0.16 33 1 -0.06 0.03 -0.04 0.03 0.01 0.04 0.04 -0.02 0.02 34 1 -0.06 0.02 -0.03 -0.01 0.03 0.00 0.26 -0.18 0.14 35 6 0.11 0.02 -0.09 -0.08 -0.10 0.35 0.00 -0.01 0.02 36 6 0.10 0.01 -0.03 0.05 0.03 -0.11 0.00 0.00 0.00 37 8 0.12 -0.04 0.10 -0.01 -0.05 0.15 0.00 0.00 0.00 38 6 -0.09 0.05 -0.12 -0.01 0.01 -0.03 0.00 0.00 0.00 39 6 -0.14 0.00 0.02 -0.06 0.01 -0.03 0.00 0.00 0.00 40 1 -0.35 -0.17 0.54 -0.21 -0.11 0.35 -0.01 0.00 0.01 41 1 0.21 -0.04 -0.01 0.21 -0.02 -0.05 0.01 0.00 0.00 42 1 0.21 0.02 0.01 0.21 0.03 -0.02 0.01 0.00 0.00 43 1 0.10 0.04 -0.14 0.13 0.01 -0.05 0.01 0.00 0.00 44 1 0.10 0.05 -0.13 0.12 0.01 -0.05 0.01 0.00 0.00 45 8 -0.01 0.00 -0.02 -0.06 0.06 -0.17 0.00 0.00 -0.01 46 1 0.13 0.02 -0.10 -0.46 -0.07 0.40 -0.03 0.01 0.02 55 56 57 A A A Frequencies -- 949.4382 954.4972 995.4253 Red. masses -- 1.3656 1.3614 1.3810 Frc consts -- 0.7253 0.7308 0.8063 IR Inten -- 0.5601 0.7418 0.0721 Atom AN X Y Z X Y Z X Y Z 1 15 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 0.02 0.04 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.01 -0.02 -0.06 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 -0.01 -0.04 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.03 0.04 0.09 0.00 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 6 0.00 0.00 0.00 0.03 -0.04 -0.10 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.16 0.23 0.56 0.00 0.00 -0.01 9 1 0.00 0.00 -0.01 0.06 -0.07 -0.19 -0.01 0.01 0.02 10 1 -0.01 0.00 0.00 0.16 -0.20 -0.51 0.01 -0.01 -0.02 11 1 0.00 0.00 0.01 -0.06 0.09 0.21 0.00 0.00 0.00 12 1 0.00 0.00 0.00 -0.11 0.14 0.35 0.00 0.00 0.01 13 6 0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.04 -0.05 0.02 0.00 0.00 0.00 0.04 0.04 -0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.04 0.02 16 6 0.04 0.05 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.04 -0.02 18 6 -0.04 -0.05 0.02 0.00 0.00 0.00 -0.04 -0.04 0.02 19 1 0.24 0.27 -0.14 0.01 0.01 -0.01 0.21 0.23 -0.12 20 1 0.00 0.00 0.01 -0.01 -0.01 0.00 -0.19 -0.22 0.11 21 1 -0.25 -0.29 0.14 -0.01 -0.02 0.01 0.01 0.01 -0.01 22 1 -0.02 -0.02 0.01 0.01 0.01 0.00 0.18 0.21 -0.10 23 1 0.23 0.26 -0.12 0.01 0.02 -0.01 -0.21 -0.24 0.11 24 6 0.03 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 6 -0.05 0.03 -0.03 0.00 0.00 0.00 -0.05 0.04 -0.03 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 0.02 27 6 0.06 -0.04 0.03 0.00 0.00 0.00 0.02 -0.02 0.01 28 6 0.01 -0.01 0.01 0.00 0.00 0.00 -0.06 0.04 -0.04 29 6 -0.06 0.04 -0.03 0.00 0.00 0.00 0.05 -0.03 0.03 30 1 0.33 -0.22 0.17 -0.02 0.01 -0.01 -0.30 0.20 -0.14 31 1 -0.05 0.03 -0.03 0.00 0.01 0.00 0.33 -0.22 0.17 32 1 -0.33 0.23 -0.17 0.02 -0.01 0.01 -0.13 0.08 -0.07 33 1 0.03 -0.02 0.01 0.00 0.00 0.00 -0.17 0.12 -0.09 34 1 0.28 -0.20 0.15 -0.02 0.01 -0.01 0.28 -0.20 0.15 35 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.03 -0.01 -0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 58 59 60 A A A Frequencies -- 996.3323 1000.4757 1011.9312 Red. masses -- 1.3810 1.3432 1.8640 Frc consts -- 0.8077 0.7921 1.1246 IR Inten -- 0.0554 0.2562 4.2717 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 3 6 0.00 0.00 0.01 0.02 -0.02 -0.05 -0.05 -0.02 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 5 6 0.00 -0.01 -0.01 -0.02 0.03 0.08 0.02 0.05 -0.02 6 6 0.00 0.01 0.01 0.03 -0.04 -0.10 -0.01 0.00 0.00 7 6 0.00 0.00 -0.01 -0.02 0.03 0.07 0.03 -0.03 0.02 8 1 -0.01 0.02 0.04 0.12 -0.17 -0.41 0.04 -0.02 0.03 9 1 0.02 -0.03 -0.07 -0.17 0.22 0.56 0.00 -0.03 -0.01 10 1 -0.02 0.02 0.07 0.14 -0.18 -0.46 0.02 0.07 0.02 11 1 0.00 0.00 -0.01 -0.02 0.02 0.07 0.01 -0.02 -0.04 12 1 0.01 -0.01 -0.04 -0.07 0.10 0.25 -0.06 -0.04 0.04 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.05 0.05 -0.03 0.01 0.00 0.00 0.00 0.04 -0.01 15 6 -0.04 -0.05 0.02 0.00 0.00 0.00 -0.04 -0.05 0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.05 -0.01 17 6 0.04 0.05 -0.02 0.00 0.00 0.00 -0.05 -0.05 0.03 18 6 -0.04 -0.05 0.03 0.00 0.00 0.00 0.02 0.02 -0.04 19 1 0.25 0.28 -0.14 0.02 0.03 -0.01 -0.15 -0.18 0.06 20 1 -0.21 -0.25 0.12 -0.02 -0.02 0.01 0.25 0.30 -0.15 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.27 -0.35 0.18 22 1 0.22 0.25 -0.12 0.02 0.02 -0.01 0.24 0.29 -0.15 23 1 -0.24 -0.27 0.13 -0.02 -0.03 0.01 -0.16 -0.14 0.07 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 25 6 0.04 -0.03 0.03 0.01 -0.01 0.00 0.00 -0.01 0.02 26 6 -0.03 0.02 -0.02 -0.01 0.00 0.00 -0.01 0.02 -0.01 27 6 -0.02 0.01 -0.01 0.00 0.00 0.00 0.02 -0.02 -0.01 28 6 0.05 -0.03 0.03 0.01 -0.01 0.00 -0.02 0.01 0.00 29 6 -0.05 0.03 -0.02 -0.01 0.01 0.00 0.01 0.01 0.00 30 1 0.26 -0.17 0.13 0.05 -0.03 0.02 -0.03 0.04 -0.02 31 1 -0.27 0.18 -0.14 -0.04 0.03 -0.02 0.07 -0.04 0.05 32 1 0.10 -0.07 0.05 0.01 0.00 0.00 -0.09 0.06 -0.07 33 1 0.14 -0.10 0.08 0.03 -0.02 0.01 0.10 -0.07 0.05 34 1 -0.23 0.17 -0.13 -0.04 0.03 -0.02 -0.08 0.06 -0.02 35 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.09 0.01 -0.02 36 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 0.04 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 -0.05 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.01 -0.05 39 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 -0.02 0.06 40 1 0.00 0.00 0.01 -0.01 0.00 0.01 -0.13 -0.06 0.18 41 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.04 0.07 42 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.08 43 1 0.00 0.00 0.00 0.01 0.00 0.00 0.17 0.03 -0.07 44 1 0.00 0.00 0.00 0.01 0.00 0.00 0.17 0.01 -0.08 45 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.04 46 1 -0.02 0.01 0.00 -0.01 0.00 0.00 -0.21 0.02 0.00 61 62 63 A A A Frequencies -- 1012.5074 1012.8214 1017.2560 Red. masses -- 1.3854 1.9421 5.4474 Frc consts -- 0.8368 1.1738 3.3212 IR Inten -- 0.1480 3.6126 3.9874 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.02 0.00 -0.01 -0.02 0.00 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.01 3 6 -0.01 0.00 0.00 -0.06 -0.03 -0.01 -0.30 -0.12 -0.05 4 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.01 0.00 5 6 0.00 0.01 -0.01 0.02 0.06 -0.02 0.09 0.32 -0.10 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 7 6 0.01 -0.01 0.00 0.04 -0.04 0.03 0.22 -0.19 0.15 8 1 0.01 -0.01 0.01 0.05 -0.03 0.03 0.25 -0.20 0.11 9 1 0.00 -0.01 -0.01 0.00 -0.03 0.00 0.03 -0.02 0.05 10 1 0.00 0.02 0.01 0.03 0.08 0.01 0.10 0.33 -0.10 11 1 0.00 -0.01 -0.01 0.01 -0.02 -0.04 -0.04 -0.02 -0.04 12 1 -0.01 -0.01 0.01 -0.07 -0.04 0.04 -0.32 -0.15 0.01 13 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 -0.01 0.01 -0.03 -0.01 0.02 0.06 -0.06 -0.03 15 6 0.02 0.03 -0.02 0.04 0.04 -0.02 -0.01 0.00 0.01 16 6 -0.02 -0.03 0.02 -0.03 -0.05 0.03 -0.06 0.04 -0.06 17 6 0.02 0.03 -0.01 0.03 0.04 -0.02 0.00 -0.01 0.00 18 6 -0.01 -0.01 0.01 -0.02 -0.03 0.00 0.01 0.03 0.08 19 1 0.08 0.08 -0.04 0.12 0.13 -0.08 0.00 0.04 0.08 20 1 -0.13 -0.15 0.07 -0.21 -0.23 0.11 0.03 0.02 0.00 21 1 0.15 0.17 -0.09 0.25 0.27 -0.13 -0.10 0.00 -0.04 22 1 -0.13 -0.16 0.08 -0.22 -0.25 0.12 0.04 0.04 -0.02 23 1 0.08 0.10 -0.05 0.13 0.17 -0.08 0.04 -0.10 0.00 24 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 25 6 0.02 -0.04 0.06 -0.02 0.02 -0.03 0.03 0.00 -0.03 26 6 -0.07 0.05 -0.04 0.04 -0.02 0.02 -0.01 0.00 0.00 27 6 0.06 -0.07 0.00 -0.03 0.03 0.00 0.00 0.02 0.04 28 6 -0.04 0.03 -0.02 0.02 -0.02 0.02 0.00 0.00 -0.01 29 6 0.03 0.02 0.01 -0.02 -0.01 0.00 -0.02 -0.03 0.00 30 1 -0.09 0.11 -0.05 0.05 -0.06 0.03 -0.02 -0.03 0.00 31 1 0.25 -0.16 0.13 -0.13 0.09 -0.06 0.01 -0.02 -0.01 32 1 -0.35 0.22 -0.22 0.19 -0.11 0.11 -0.04 0.03 0.03 33 1 0.39 -0.27 0.22 -0.21 0.15 -0.12 0.04 -0.03 0.02 34 1 -0.31 0.21 -0.12 0.16 -0.10 0.08 -0.02 0.02 -0.06 35 6 -0.02 0.00 -0.01 -0.09 0.01 -0.02 0.08 -0.01 0.01 36 6 -0.01 0.00 0.01 -0.05 -0.01 0.04 0.05 0.01 -0.03 37 8 0.01 0.00 -0.01 0.03 0.02 -0.06 -0.02 -0.02 0.05 38 6 0.02 0.00 -0.01 0.11 0.01 -0.05 -0.11 -0.01 0.05 39 6 -0.01 0.00 0.01 -0.08 -0.02 0.06 0.08 0.02 -0.06 40 1 -0.02 -0.01 0.03 -0.14 -0.06 0.19 0.13 0.06 -0.18 41 1 -0.01 -0.01 0.01 -0.03 -0.05 0.07 0.03 0.04 -0.07 42 1 -0.01 0.00 0.02 -0.02 -0.01 0.09 0.03 0.01 -0.08 43 1 0.03 0.01 -0.01 0.18 0.03 -0.08 -0.18 -0.03 0.07 44 1 0.03 0.00 -0.02 0.18 0.01 -0.08 -0.18 -0.01 0.08 45 8 0.00 0.00 0.01 0.01 -0.02 0.04 -0.01 0.01 -0.04 46 1 -0.04 0.00 -0.01 -0.20 0.01 -0.01 0.17 -0.01 0.00 64 65 66 A A A Frequencies -- 1019.1710 1019.6565 1028.2663 Red. masses -- 5.7624 5.2567 1.3248 Frc consts -- 3.5265 3.2201 0.8253 IR Inten -- 2.1444 1.0174 0.4879 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.01 3 6 0.03 0.01 0.00 0.05 0.02 0.01 0.04 -0.04 -0.11 4 6 0.00 0.00 0.01 0.01 0.00 0.00 -0.03 0.04 0.10 5 6 -0.01 -0.04 0.01 -0.01 -0.06 0.02 0.01 -0.02 -0.04 6 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 7 6 -0.03 0.02 -0.02 -0.04 0.03 -0.03 -0.01 0.01 0.01 8 1 -0.03 0.02 -0.02 -0.04 0.05 0.00 0.00 0.00 -0.02 9 1 0.00 -0.01 -0.01 -0.01 0.00 -0.02 0.02 -0.03 -0.09 10 1 -0.01 -0.03 0.03 -0.01 -0.06 0.02 -0.07 0.08 0.23 11 1 0.02 -0.01 -0.03 0.02 0.01 0.00 0.16 -0.21 -0.52 12 1 0.03 0.02 0.03 0.05 0.03 0.00 -0.19 0.27 0.67 13 6 0.01 0.00 0.02 0.01 0.00 0.01 0.00 0.00 0.00 14 6 0.20 -0.22 -0.09 0.11 -0.12 -0.05 0.00 0.00 0.00 15 6 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 6 -0.23 0.11 -0.20 -0.13 0.06 -0.12 0.00 0.00 0.00 17 6 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 18 6 0.03 0.12 0.28 0.02 0.07 0.16 0.00 0.00 0.00 19 1 0.01 0.10 0.31 0.00 0.04 0.18 0.00 0.00 0.00 20 1 0.03 0.04 0.04 0.02 0.04 0.02 0.00 0.00 0.00 21 1 -0.26 0.10 -0.20 -0.15 0.04 -0.11 0.00 0.00 0.00 22 1 0.03 -0.03 -0.01 0.03 -0.01 -0.01 0.00 0.00 0.00 23 1 0.23 -0.22 -0.08 0.12 -0.13 -0.04 0.00 0.00 0.00 24 6 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.00 0.00 0.00 25 6 -0.13 -0.03 0.15 0.19 0.05 -0.22 0.00 0.00 0.00 26 6 0.02 -0.01 0.01 -0.02 0.03 -0.02 0.00 0.00 0.00 27 6 -0.01 -0.11 -0.18 0.01 0.17 0.26 0.00 0.00 0.00 28 6 0.01 -0.01 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 29 6 0.10 0.16 0.01 -0.15 -0.25 -0.01 0.00 0.00 0.00 30 1 0.14 0.15 0.02 -0.23 -0.21 -0.06 0.00 -0.01 0.00 31 1 -0.06 0.08 -0.02 0.08 -0.12 0.05 0.00 0.00 0.00 32 1 0.11 -0.18 -0.13 -0.15 0.29 0.19 0.00 0.00 0.00 33 1 -0.13 0.07 -0.04 0.20 -0.10 0.05 0.00 0.00 -0.01 34 1 -0.02 -0.09 0.22 0.03 0.14 -0.33 0.00 0.00 0.00 35 6 -0.03 0.01 -0.01 -0.04 0.00 0.00 0.01 0.00 0.00 36 6 -0.02 -0.01 0.01 -0.03 0.00 0.01 0.00 0.00 0.00 37 8 0.01 0.01 -0.02 0.01 0.01 -0.03 0.00 0.00 0.01 38 6 0.05 0.00 -0.02 0.05 0.01 -0.02 -0.01 0.00 0.00 39 6 -0.03 -0.01 0.02 -0.04 -0.01 0.03 0.01 0.00 -0.01 40 1 -0.05 -0.02 0.07 -0.06 -0.03 0.09 0.01 0.01 -0.02 41 1 -0.01 -0.02 0.03 -0.01 -0.02 0.03 0.00 0.00 -0.01 42 1 -0.01 0.00 0.04 -0.01 0.00 0.04 0.00 0.00 -0.01 43 1 0.08 0.01 -0.03 0.09 0.01 -0.04 -0.02 0.00 0.01 44 1 0.08 0.00 -0.03 0.09 0.00 -0.04 -0.02 0.00 0.01 45 8 0.01 -0.01 0.02 0.01 -0.01 0.01 0.00 0.00 0.00 46 1 -0.06 -0.02 -0.02 -0.07 0.01 0.01 0.01 0.00 0.00 67 68 69 A A A Frequencies -- 1048.5027 1049.6397 1049.9479 Red. masses -- 2.7647 2.7444 2.9615 Frc consts -- 1.7908 1.7814 1.9235 IR Inten -- 1.8928 3.7557 1.6808 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.01 0.01 0.01 -0.01 0.01 0.01 0.02 0.00 2 6 0.00 0.01 0.00 0.01 0.02 -0.01 -0.02 -0.10 0.03 3 6 0.00 0.00 0.00 -0.02 0.01 -0.01 0.09 -0.04 0.04 4 6 0.01 -0.01 0.00 0.04 -0.01 0.02 -0.22 0.08 -0.10 5 6 0.00 0.00 0.00 0.00 -0.02 0.01 0.02 0.09 -0.03 6 6 -0.01 0.00 0.00 -0.05 -0.01 -0.01 0.24 0.03 0.06 7 6 0.00 0.00 0.00 0.02 0.01 0.00 -0.10 -0.02 -0.02 8 1 0.01 0.00 -0.01 0.06 0.05 -0.01 -0.30 -0.24 0.02 9 1 -0.01 0.01 -0.01 -0.07 0.05 -0.04 0.35 -0.29 0.21 10 1 0.00 0.00 0.00 0.00 -0.02 0.01 0.02 0.10 -0.03 11 1 0.01 0.01 0.01 0.09 0.04 0.01 -0.48 -0.20 -0.07 12 1 0.00 0.00 -0.02 -0.02 0.04 -0.03 0.15 -0.24 0.14 13 6 0.01 0.00 0.01 -0.06 0.03 -0.06 -0.02 0.00 -0.01 14 6 0.00 0.01 0.01 0.01 -0.05 -0.09 0.00 -0.01 -0.02 15 6 0.00 -0.02 -0.03 -0.04 0.13 0.19 -0.01 0.02 0.04 16 6 -0.01 0.00 0.00 0.07 -0.03 0.06 0.01 -0.01 0.01 17 6 -0.01 0.02 0.02 0.11 -0.16 -0.12 0.02 -0.03 -0.02 18 6 0.01 -0.01 -0.01 -0.06 0.07 0.05 -0.01 0.02 0.01 19 1 0.03 -0.03 -0.01 -0.28 0.24 -0.01 -0.06 0.04 0.00 20 1 0.01 0.02 0.06 -0.05 -0.18 -0.46 0.00 -0.03 -0.09 21 1 -0.01 0.01 0.00 0.09 -0.05 0.06 0.01 -0.01 0.01 22 1 0.04 -0.04 -0.02 -0.33 0.35 0.13 -0.06 0.07 0.02 23 1 0.02 0.01 0.05 -0.12 -0.05 -0.36 -0.03 -0.02 -0.06 24 6 0.00 -0.06 -0.07 0.00 0.00 -0.01 0.00 0.00 0.00 25 6 -0.07 -0.08 0.02 -0.01 -0.01 0.00 -0.01 -0.01 0.00 26 6 0.15 0.18 -0.06 0.02 0.02 -0.01 0.01 0.01 -0.01 27 6 -0.01 0.06 0.08 0.00 0.01 0.01 0.00 0.01 0.01 28 6 -0.15 -0.11 0.14 -0.02 -0.01 0.02 -0.01 -0.01 0.01 29 6 0.07 0.05 -0.07 0.01 0.00 -0.01 0.00 0.00 -0.01 30 1 0.15 -0.01 -0.34 0.01 0.01 -0.04 0.01 -0.01 -0.03 31 1 -0.27 -0.43 -0.03 -0.03 -0.06 0.00 -0.02 -0.03 0.00 32 1 0.00 0.05 0.10 0.00 0.01 0.01 0.01 0.01 0.00 33 1 0.28 0.11 -0.40 0.04 0.01 -0.04 0.02 0.00 -0.04 34 1 -0.16 -0.34 -0.14 -0.03 -0.03 -0.02 -0.01 -0.02 -0.01 35 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 36 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 37 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 38 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 39 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 40 1 0.01 0.01 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.02 41 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 42 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 43 1 -0.03 0.00 0.01 0.00 0.00 0.00 0.02 0.00 -0.01 44 1 -0.02 0.00 0.01 0.00 0.00 0.00 0.02 0.00 -0.01 45 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 -0.01 0.00 -0.01 -0.04 0.01 0.00 0.00 0.00 0.01 70 71 72 A A A Frequencies -- 1084.6638 1100.2255 1102.8242 Red. masses -- 2.8052 1.7465 1.7060 Frc consts -- 1.9445 1.2456 1.2225 IR Inten -- 77.8848 14.5115 1.8141 Atom AN X Y Z X Y Z X Y Z 1 15 0.02 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 2 6 0.02 0.05 -0.01 -0.02 -0.03 0.00 0.06 -0.04 0.03 3 6 0.01 -0.02 0.01 0.00 0.02 -0.01 -0.07 -0.09 0.02 4 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.05 0.07 -0.04 5 6 0.02 0.01 0.00 -0.02 -0.01 0.00 0.08 -0.02 0.03 6 6 -0.02 -0.02 0.00 0.02 0.02 0.00 -0.06 -0.04 0.00 7 6 -0.02 0.02 -0.02 0.01 -0.02 0.01 -0.02 0.11 -0.05 8 1 -0.04 0.01 -0.01 0.00 -0.04 0.01 0.23 0.39 -0.10 9 1 0.01 -0.12 0.05 0.00 0.10 -0.04 -0.01 -0.23 0.09 10 1 0.09 0.00 0.03 -0.11 0.01 -0.04 0.54 -0.09 0.20 11 1 -0.04 -0.02 0.01 0.01 0.00 0.00 0.11 0.26 -0.07 12 1 0.05 -0.15 0.04 -0.02 0.11 -0.05 0.00 -0.35 0.13 13 6 0.01 -0.01 0.00 -0.01 0.01 0.02 -0.01 0.01 -0.02 14 6 -0.01 0.00 0.00 0.04 -0.02 0.01 -0.01 0.01 0.00 15 6 0.00 0.00 0.01 -0.01 -0.01 -0.03 0.01 0.00 0.01 16 6 0.00 -0.01 -0.01 -0.01 0.02 0.02 0.00 0.00 -0.01 17 6 -0.01 0.01 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 18 6 0.01 0.00 0.02 -0.02 0.00 -0.04 0.01 0.00 0.00 19 1 0.04 -0.02 0.02 -0.13 0.08 -0.07 0.06 -0.03 0.01 20 1 -0.03 0.01 -0.03 0.06 -0.02 0.07 0.00 0.00 0.01 21 1 0.02 -0.04 -0.05 -0.07 0.14 0.15 0.01 -0.03 -0.04 22 1 0.02 -0.02 0.02 -0.09 0.05 -0.05 0.05 -0.03 0.02 23 1 -0.02 0.03 -0.08 0.09 -0.03 0.13 -0.01 0.01 0.01 24 6 0.01 -0.03 -0.05 0.03 -0.02 -0.10 0.01 0.01 0.00 25 6 0.00 0.02 0.01 -0.02 0.04 0.09 -0.01 0.01 0.03 26 6 0.00 0.00 0.01 -0.02 -0.04 -0.01 -0.01 -0.02 -0.01 27 6 0.01 0.00 -0.02 0.05 0.04 -0.05 0.01 0.01 -0.01 28 6 -0.01 0.01 0.03 -0.05 0.01 0.10 -0.01 0.00 0.02 29 6 -0.01 -0.02 0.00 -0.03 -0.09 -0.05 0.00 -0.02 -0.02 30 1 -0.02 -0.02 0.02 0.02 -0.13 -0.24 0.03 -0.04 -0.10 31 1 0.02 0.09 0.07 0.03 0.23 0.24 0.00 0.03 0.04 32 1 0.05 0.04 -0.04 0.32 0.30 -0.23 0.08 0.08 -0.05 33 1 -0.02 0.01 0.03 0.02 -0.07 -0.14 0.02 -0.03 -0.07 34 1 0.07 0.13 0.09 0.13 0.42 0.32 0.01 0.07 0.06 35 6 -0.13 0.02 -0.04 0.01 0.00 0.01 0.01 -0.01 0.02 36 6 0.01 -0.01 0.04 -0.02 0.00 0.00 -0.02 0.00 0.00 37 8 0.21 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 38 6 -0.22 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.01 39 6 0.06 0.02 -0.06 0.00 0.00 0.00 -0.01 0.00 0.00 40 1 0.08 0.04 -0.12 -0.01 0.00 0.02 -0.01 -0.01 0.02 41 1 0.03 0.06 -0.09 0.01 0.00 0.00 0.02 0.00 0.00 42 1 0.03 0.01 -0.11 0.01 0.00 0.00 0.02 0.00 0.00 43 1 -0.26 -0.03 0.06 0.02 0.00 0.00 0.03 0.00 0.00 44 1 -0.26 0.01 0.07 0.02 0.00 0.00 0.03 0.00 0.00 45 8 0.02 -0.03 0.09 0.00 0.00 -0.01 0.00 0.01 -0.02 46 1 -0.74 0.04 0.01 0.11 0.00 0.00 0.18 -0.02 0.00 73 74 75 A A A Frequencies -- 1103.3802 1112.2932 1114.3194 Red. masses -- 1.6822 2.7888 2.9066 Frc consts -- 1.2066 2.0329 2.1264 IR Inten -- 1.0569 46.9830 45.3154 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 -0.01 0.01 -0.03 -0.04 -0.02 -0.04 0.02 2 6 0.01 0.02 0.00 0.00 0.03 -0.01 0.09 0.32 -0.10 3 6 -0.01 -0.02 0.01 0.01 0.00 0.00 0.04 -0.03 0.02 4 6 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.01 -0.09 0.04 5 6 0.02 0.00 0.00 0.00 0.01 0.00 0.02 0.08 -0.02 6 6 -0.02 -0.01 0.00 0.00 -0.01 0.00 -0.07 -0.09 0.02 7 6 -0.01 0.02 -0.01 0.00 -0.01 0.00 -0.04 0.01 -0.02 8 1 0.02 0.06 -0.01 -0.04 -0.04 0.02 -0.30 -0.25 0.04 9 1 0.00 -0.07 0.03 0.00 -0.02 0.01 0.02 -0.42 0.17 10 1 0.11 -0.01 0.04 -0.03 0.01 -0.01 0.07 0.07 -0.01 11 1 0.00 0.02 -0.01 -0.02 -0.04 0.01 -0.22 -0.35 0.08 12 1 0.01 -0.09 0.04 0.01 -0.02 0.01 0.14 -0.33 0.17 13 6 -0.01 0.03 0.05 0.00 0.01 0.02 0.02 0.00 0.01 14 6 0.09 -0.06 0.03 0.03 -0.02 0.01 0.00 0.00 0.00 15 6 -0.02 -0.02 -0.08 -0.01 -0.01 -0.03 0.00 0.00 0.00 16 6 -0.02 0.05 0.06 -0.01 0.02 0.02 0.01 0.00 0.00 17 6 0.06 -0.05 0.00 0.02 -0.02 0.00 -0.01 0.00 0.00 18 6 -0.06 0.00 -0.10 -0.02 0.00 -0.03 0.00 0.00 0.01 19 1 -0.33 0.21 -0.17 -0.12 0.09 -0.06 0.00 0.01 0.00 20 1 0.16 -0.05 0.18 0.05 -0.02 0.06 -0.03 0.00 -0.04 21 1 -0.18 0.34 0.38 -0.06 0.12 0.13 0.01 -0.02 -0.01 22 1 -0.21 0.11 -0.13 -0.08 0.04 -0.05 -0.02 0.01 0.00 23 1 0.23 -0.05 0.31 0.08 -0.02 0.10 -0.02 0.00 -0.03 24 6 -0.02 -0.03 -0.02 0.01 0.21 0.25 0.01 -0.01 -0.03 25 6 0.02 -0.01 -0.04 -0.04 -0.02 0.06 0.00 0.01 0.02 26 6 0.02 0.04 0.02 -0.05 -0.11 -0.06 0.00 0.00 0.00 27 6 -0.02 -0.03 0.01 0.02 0.07 0.04 0.01 0.00 -0.01 28 6 0.01 0.00 -0.02 0.02 -0.02 -0.07 -0.01 0.00 0.02 29 6 0.01 0.03 0.03 0.02 -0.02 -0.05 -0.01 -0.02 -0.01 30 1 -0.06 0.07 0.20 0.18 -0.11 -0.51 0.00 -0.02 -0.03 31 1 0.00 -0.03 -0.04 -0.03 -0.19 -0.15 0.01 0.06 0.05 32 1 -0.14 -0.14 0.09 0.16 0.20 -0.05 0.05 0.05 -0.04 33 1 -0.03 0.07 0.15 0.09 -0.20 -0.40 0.00 0.00 -0.01 34 1 -0.02 -0.09 -0.10 -0.12 -0.22 -0.05 0.02 0.09 0.06 35 6 -0.01 0.00 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 36 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 37 8 0.01 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 38 6 -0.01 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.01 39 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 40 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 -0.01 0.03 41 1 0.01 0.00 -0.01 0.00 0.01 -0.01 0.02 -0.01 0.00 42 1 0.01 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.01 43 1 -0.01 0.00 0.00 -0.03 0.00 0.01 0.05 0.00 0.00 44 1 -0.01 0.00 0.00 -0.04 0.00 0.00 0.05 0.00 0.00 45 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.03 46 1 -0.04 -0.01 0.00 -0.17 0.00 0.01 0.30 -0.01 -0.02 76 77 78 A A A Frequencies -- 1122.5810 1129.4903 1149.0307 Red. masses -- 2.9864 2.2162 2.6071 Frc consts -- 2.2174 1.6658 2.0280 IR Inten -- 65.2139 74.3958 412.4334 Atom AN X Y Z X Y Z X Y Z 1 15 -0.03 0.02 -0.03 0.02 0.00 0.00 -0.03 0.00 0.00 2 6 0.00 -0.03 0.01 -0.01 -0.01 0.00 0.01 0.01 -0.01 3 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 4 6 0.00 0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 5 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 6 6 0.00 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 7 6 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.02 -0.01 8 1 0.04 0.05 0.00 -0.02 -0.04 0.01 0.03 0.05 -0.02 9 1 0.00 0.02 -0.01 0.00 0.05 -0.02 0.01 -0.07 0.03 10 1 0.03 -0.01 0.01 -0.06 0.01 -0.02 0.08 -0.01 0.03 11 1 0.03 0.05 -0.01 0.00 -0.01 0.00 -0.02 -0.02 0.00 12 1 -0.01 0.00 0.00 -0.01 0.04 -0.02 0.00 -0.03 0.02 13 6 0.25 -0.10 0.23 -0.06 0.02 -0.05 0.03 -0.01 0.03 14 6 0.00 -0.03 -0.04 0.00 0.01 0.01 0.00 -0.01 0.00 15 6 -0.05 0.00 -0.09 0.01 0.00 0.02 0.00 0.00 -0.01 16 6 0.06 -0.02 0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 17 6 -0.10 0.07 -0.03 0.02 -0.02 0.01 -0.01 0.01 0.00 18 6 -0.01 0.02 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 19 1 -0.30 0.25 -0.04 0.07 -0.06 0.01 -0.02 0.03 0.00 20 1 -0.26 0.05 -0.33 0.06 -0.01 0.07 -0.03 0.01 -0.03 21 1 0.07 -0.05 0.02 -0.01 0.01 -0.01 0.01 0.00 0.00 22 1 -0.31 0.18 -0.16 0.08 -0.04 0.04 -0.04 0.02 -0.02 23 1 -0.17 -0.05 -0.41 0.03 0.00 0.09 0.00 0.01 -0.06 24 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.02 -0.01 25 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 29 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 30 1 0.00 0.00 0.01 -0.01 0.01 0.02 0.01 -0.02 -0.04 31 1 0.00 0.00 0.00 -0.01 -0.03 -0.03 0.01 0.05 0.04 32 1 -0.01 -0.01 0.01 -0.03 -0.02 0.02 0.04 0.03 -0.02 33 1 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 0.03 34 1 0.00 -0.02 -0.01 -0.02 -0.03 -0.03 0.02 0.03 0.03 35 6 -0.01 0.00 0.02 -0.02 0.00 0.02 0.06 0.02 -0.08 36 6 -0.06 0.00 0.01 -0.09 0.00 0.03 0.22 0.01 -0.06 37 8 0.04 0.01 -0.03 0.05 0.03 -0.10 -0.16 0.02 -0.02 38 6 -0.01 -0.02 0.05 -0.01 -0.07 0.19 0.09 -0.04 0.10 39 6 -0.01 0.02 -0.04 -0.06 0.06 -0.15 -0.04 0.02 -0.06 40 1 -0.07 -0.03 0.10 -0.25 -0.12 0.37 -0.12 -0.05 0.17 41 1 0.12 0.00 -0.05 0.44 -0.03 -0.18 0.21 -0.03 -0.06 42 1 0.12 0.03 -0.04 0.45 0.10 -0.14 0.22 0.05 -0.03 43 1 0.03 -0.01 0.04 0.06 -0.05 0.17 -0.06 -0.01 0.10 44 1 0.03 -0.02 0.04 0.06 -0.07 0.17 -0.07 -0.04 0.08 45 8 0.00 0.00 -0.01 0.01 -0.01 0.02 -0.01 -0.03 0.08 46 1 0.27 -0.01 0.00 0.31 -0.02 -0.01 -0.81 0.05 -0.01 79 80 81 A A A Frequencies -- 1178.3034 1185.1351 1186.3093 Red. masses -- 1.5437 1.1444 1.1443 Frc consts -- 1.2628 0.9470 0.9488 IR Inten -- 2.7461 0.3073 0.2975 Atom AN X Y Z X Y Z X Y Z 1 15 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 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 -0.04 0.01 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.07 -0.01 0.02 6 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.05 -0.03 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 8 1 0.00 0.00 0.00 -0.02 -0.02 0.00 -0.14 -0.15 0.02 9 1 0.00 0.00 0.00 -0.02 0.07 -0.03 -0.14 0.47 -0.23 10 1 0.00 0.00 0.00 0.09 -0.01 0.03 0.60 -0.09 0.22 11 1 0.00 0.01 0.00 -0.04 -0.05 0.01 -0.29 -0.33 0.04 12 1 0.00 0.00 0.00 -0.01 0.02 -0.01 -0.03 0.11 -0.05 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 20 1 0.00 0.00 0.00 0.02 0.00 0.03 0.02 0.00 0.04 21 1 0.00 0.00 0.00 0.01 -0.03 -0.03 0.02 -0.04 -0.05 22 1 0.00 0.00 0.00 -0.02 0.02 -0.01 -0.04 0.03 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.02 24 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 25 6 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.00 0.00 0.00 26 6 0.00 0.00 0.00 -0.02 0.01 0.05 0.00 0.00 -0.01 27 6 0.00 0.00 0.00 0.05 0.04 -0.03 -0.01 -0.01 0.01 28 6 0.00 0.00 0.00 -0.02 -0.04 -0.02 0.00 0.01 0.00 29 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 30 1 0.00 0.00 0.00 -0.05 0.02 0.13 0.00 0.00 -0.02 31 1 0.00 0.00 0.00 -0.13 -0.37 -0.21 0.02 0.06 0.03 32 1 0.00 0.00 0.00 0.43 0.41 -0.29 -0.07 -0.07 0.05 33 1 0.00 0.00 0.00 -0.18 0.10 0.47 0.03 -0.02 -0.08 34 1 0.00 0.00 0.00 -0.06 -0.16 -0.09 0.01 0.03 0.02 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.01 0.16 0.06 0.00 0.00 0.00 0.00 0.00 0.00 39 6 -0.01 -0.11 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.01 0.22 0.08 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.19 0.21 -0.29 0.00 0.00 0.00 0.00 0.00 0.00 42 1 -0.18 0.00 0.36 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.32 -0.29 0.32 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.33 0.01 -0.42 0.00 0.00 0.00 0.00 0.00 0.00 45 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 82 83 84 A A A Frequencies -- 1186.8487 1208.1860 1212.6385 Red. masses -- 1.1428 1.1606 1.1558 Frc consts -- 0.9484 0.9982 1.0014 IR Inten -- 0.2287 6.1156 7.4924 Atom AN X Y Z X Y Z X Y Z 1 15 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 -0.02 0.00 -0.02 -0.02 0.00 -0.03 -0.04 0.01 9 1 -0.02 0.05 -0.03 -0.01 0.03 -0.01 -0.01 0.04 -0.02 10 1 0.07 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.04 -0.04 0.00 0.02 0.02 0.00 0.04 0.05 -0.01 12 1 0.00 0.01 -0.01 0.01 -0.02 0.01 0.01 -0.04 0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.00 -0.02 0.00 0.00 0.00 0.03 0.00 0.06 15 6 0.04 -0.03 0.01 0.00 0.00 0.00 -0.04 0.03 -0.01 16 6 -0.02 0.05 0.05 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.02 0.00 -0.05 0.00 0.00 0.00 -0.03 0.00 -0.05 18 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.05 -0.04 0.01 19 1 0.13 -0.10 0.03 -0.01 0.01 0.00 0.39 -0.29 0.10 20 1 -0.22 -0.02 -0.44 0.01 0.00 0.02 -0.22 -0.02 -0.43 21 1 -0.22 0.42 0.46 0.00 0.00 0.00 -0.01 0.01 0.00 22 1 0.39 -0.28 0.10 0.01 -0.01 0.00 -0.39 0.28 -0.10 23 1 -0.08 -0.01 -0.15 -0.01 0.00 -0.01 0.22 0.02 0.44 24 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 25 6 0.00 0.00 0.00 -0.02 -0.05 -0.02 0.00 0.00 0.00 26 6 0.00 0.00 0.00 -0.02 0.01 0.05 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.01 0.05 0.03 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.02 -0.02 -0.06 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.16 -0.10 -0.45 0.01 0.00 -0.01 31 1 -0.01 -0.02 -0.01 0.16 0.45 0.27 0.00 0.01 0.00 32 1 0.02 0.02 -0.01 -0.02 -0.01 0.01 0.00 0.00 0.00 33 1 -0.01 0.01 0.02 -0.16 0.09 0.41 -0.01 0.00 0.01 34 1 0.00 -0.01 -0.01 -0.16 -0.40 -0.24 0.00 -0.02 -0.01 35 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.03 0.00 0.00 0.00 -0.01 0.00 85 86 87 A A A Frequencies -- 1218.4846 1290.5516 1303.7735 Red. masses -- 1.1734 1.1012 4.8544 Frc consts -- 1.0264 1.0806 4.8617 IR Inten -- 6.2706 0.8166 0.8194 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.33 -0.05 0.11 3 6 -0.02 0.06 -0.03 0.00 0.00 0.00 -0.09 0.16 -0.09 4 6 -0.03 -0.05 0.01 0.00 0.00 0.00 -0.13 -0.13 0.01 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.14 -0.02 0.05 6 6 0.01 -0.04 0.02 0.00 0.00 0.00 -0.07 0.15 -0.08 7 6 0.05 0.04 0.00 0.00 0.00 0.00 -0.15 -0.11 0.00 8 1 0.35 0.37 -0.05 0.00 0.00 0.00 -0.19 -0.15 0.00 9 1 0.10 -0.36 0.18 0.00 0.00 0.00 0.08 -0.38 0.18 10 1 0.03 -0.01 0.01 0.00 0.00 0.00 -0.24 0.03 -0.08 11 1 -0.36 -0.41 0.06 0.00 0.00 0.00 0.24 0.28 -0.04 12 1 -0.12 0.43 -0.20 0.00 0.00 0.00 -0.10 0.21 -0.12 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.09 -0.10 14 6 0.00 0.00 0.01 0.00 0.00 0.00 0.02 0.01 0.07 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.04 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.04 -0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.07 18 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.06 0.05 0.00 19 1 0.04 -0.03 0.01 0.00 0.00 0.00 -0.10 0.09 -0.01 20 1 -0.02 0.00 -0.04 0.00 0.00 0.00 -0.09 0.00 -0.16 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.07 0.07 22 1 -0.04 0.03 -0.01 0.00 0.00 0.00 0.13 -0.09 0.04 23 1 0.03 0.00 0.05 0.00 0.00 0.00 0.05 0.02 0.11 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.03 -0.03 25 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.01 26 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.03 27 6 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 0.00 0.00 0.00 -0.01 -0.03 -0.01 29 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.03 30 1 0.01 -0.01 -0.03 0.00 0.00 0.00 -0.03 0.01 0.07 31 1 0.01 0.03 0.02 0.00 0.00 0.00 0.02 0.07 0.05 32 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.02 33 1 -0.01 0.01 0.02 0.00 0.00 0.00 0.03 -0.02 -0.08 34 1 -0.01 -0.03 -0.02 0.00 0.00 0.00 -0.02 -0.05 -0.02 35 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 37 8 0.01 0.00 0.00 0.00 -0.03 -0.01 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.08 0.03 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 -0.10 -0.04 0.00 0.00 0.00 41 1 0.00 0.00 0.00 -0.11 -0.11 0.18 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.11 0.02 -0.21 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.65 0.00 -0.11 0.00 0.00 0.00 44 1 -0.01 0.00 0.00 -0.65 -0.02 0.11 -0.02 0.00 0.00 45 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 46 1 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 0.00 88 89 90 A A A Frequencies -- 1309.2418 1313.4364 1351.5478 Red. masses -- 4.8011 4.3275 1.8808 Frc consts -- 4.8487 4.3985 2.0242 IR Inten -- 4.9043 0.9039 465.8104 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.01 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.00 2 6 0.12 -0.02 0.05 -0.06 0.00 -0.03 0.00 0.00 0.00 3 6 -0.03 0.06 -0.03 0.01 -0.03 0.02 0.00 0.01 0.00 4 6 -0.05 -0.05 0.01 0.03 0.03 0.00 -0.01 -0.01 0.00 5 6 0.06 -0.01 0.02 -0.03 0.01 -0.01 0.01 0.00 0.00 6 6 -0.03 0.06 -0.03 0.01 -0.03 0.02 0.00 0.01 0.00 7 6 -0.06 -0.05 0.00 0.03 0.02 0.00 -0.01 -0.01 0.00 8 1 -0.06 -0.05 0.00 0.04 0.02 -0.01 0.04 0.04 0.00 9 1 0.03 -0.14 0.07 -0.02 0.07 -0.03 0.00 0.00 0.00 10 1 -0.09 0.01 -0.03 0.04 0.00 0.01 -0.01 0.00 0.00 11 1 0.10 0.11 -0.02 -0.04 -0.05 0.01 0.00 0.00 0.00 12 1 -0.03 0.06 -0.04 0.02 -0.03 0.01 0.01 -0.03 0.02 13 6 -0.13 0.23 0.24 0.00 -0.01 -0.01 -0.01 0.01 0.02 14 6 -0.07 -0.03 -0.18 0.00 0.00 0.00 0.01 0.00 0.01 15 6 0.15 -0.11 0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.05 0.10 0.11 0.00 0.00 0.00 0.00 -0.01 -0.01 17 6 -0.07 -0.03 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.14 -0.12 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 19 1 0.23 -0.19 0.01 -0.01 0.00 0.00 0.10 -0.08 0.02 20 1 0.23 0.00 0.39 -0.01 0.00 -0.01 0.03 0.00 0.05 21 1 0.09 -0.15 -0.17 0.00 0.00 0.00 -0.02 0.03 0.03 22 1 -0.32 0.23 -0.09 0.01 -0.01 0.00 -0.05 0.04 -0.02 23 1 -0.09 -0.04 -0.22 0.00 0.00 0.01 -0.04 0.00 -0.10 24 6 0.02 0.03 -0.02 0.23 0.22 -0.16 -0.01 -0.01 0.02 25 6 -0.01 -0.01 0.00 -0.07 -0.15 -0.05 -0.01 -0.04 -0.04 26 6 -0.01 0.00 0.01 -0.08 0.02 0.17 0.00 0.01 0.02 27 6 0.01 0.01 -0.01 0.10 0.10 -0.07 0.03 0.03 -0.02 28 6 -0.01 -0.02 -0.01 -0.07 -0.17 -0.07 0.00 -0.01 -0.01 29 6 -0.01 0.00 0.01 -0.08 0.00 0.16 -0.01 0.02 0.04 30 1 -0.03 0.01 0.05 -0.13 0.03 0.30 0.10 -0.04 -0.26 31 1 0.01 0.03 0.02 0.11 0.37 0.24 -0.02 -0.06 -0.04 32 1 -0.01 -0.01 0.01 -0.13 -0.13 0.09 -0.08 -0.08 0.06 33 1 0.02 -0.01 -0.05 0.17 -0.13 -0.44 -0.04 0.03 0.10 34 1 -0.01 -0.02 -0.01 -0.11 -0.25 -0.11 0.08 0.19 0.10 35 6 -0.02 0.00 0.01 0.00 0.00 0.01 0.19 -0.01 0.00 36 6 0.02 0.00 -0.01 0.01 0.00 -0.01 -0.13 -0.01 0.05 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 38 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 -0.01 0.04 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.03 -0.10 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.07 -0.04 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.07 43 1 -0.03 0.00 0.00 -0.02 0.00 0.00 0.45 0.03 -0.08 44 1 -0.03 0.00 0.00 0.01 0.00 0.00 0.44 -0.02 -0.09 45 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.04 46 1 0.05 -0.01 0.00 -0.02 0.02 0.01 -0.52 0.01 0.06 91 92 93 A A A Frequencies -- 1356.9920 1361.4954 1370.9794 Red. masses -- 1.5213 1.4507 1.3924 Frc consts -- 1.6505 1.5844 1.5420 IR Inten -- 96.9131 28.8664 8.9003 Atom AN X Y Z X Y Z X Y Z 1 15 -0.01 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 0.06 -0.02 0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.08 0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.01 -0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.09 -0.02 8 1 0.02 0.02 0.00 0.00 0.00 0.00 -0.42 -0.43 0.05 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.23 0.11 10 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.27 -0.04 0.10 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.13 0.16 -0.02 12 1 0.01 -0.03 0.01 0.00 0.01 0.00 -0.19 0.54 -0.27 13 6 0.00 0.01 0.01 0.02 -0.04 -0.04 0.00 0.00 0.00 14 6 0.01 0.00 0.01 -0.06 0.02 -0.08 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.02 -0.01 0.02 0.00 0.00 0.00 16 6 0.00 -0.01 -0.01 -0.03 0.06 0.07 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.02 0.01 -0.02 0.00 0.00 0.00 18 6 -0.01 0.00 -0.01 0.08 -0.05 0.04 0.00 0.00 0.00 19 1 0.06 -0.05 0.01 -0.47 0.37 -0.10 0.01 -0.01 0.00 20 1 0.01 0.00 0.03 -0.12 0.00 -0.20 0.01 0.00 0.01 21 1 -0.01 0.02 0.02 0.10 -0.18 -0.20 0.00 0.01 0.01 22 1 -0.03 0.02 -0.01 0.18 -0.13 0.06 -0.01 0.01 0.00 23 1 -0.03 0.00 -0.07 0.25 0.05 0.55 -0.01 0.00 -0.02 24 6 0.04 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.02 0.08 0.07 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 27 6 -0.06 -0.06 0.04 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.02 -0.04 -0.09 0.00 0.00 -0.01 0.00 0.00 0.00 30 1 -0.21 0.09 0.54 -0.01 0.01 0.03 0.00 0.00 0.01 31 1 0.05 0.16 0.11 0.00 0.01 0.01 0.00 0.00 0.00 32 1 0.18 0.17 -0.12 0.01 0.01 -0.01 0.00 0.00 0.00 33 1 0.07 -0.06 -0.22 0.00 0.00 -0.01 0.00 0.00 0.00 34 1 -0.19 -0.46 -0.25 -0.01 -0.02 -0.01 0.00 -0.01 0.00 35 6 0.06 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 36 6 -0.05 0.00 0.02 -0.02 0.00 0.01 -0.01 0.00 0.00 37 8 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 38 6 -0.03 0.00 0.01 -0.02 0.00 0.01 -0.01 0.00 0.00 39 6 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 40 1 0.03 0.01 -0.04 0.01 0.01 -0.02 0.01 0.00 -0.01 41 1 0.00 0.03 -0.01 0.00 0.02 -0.01 0.00 0.01 0.00 42 1 0.00 -0.01 -0.03 0.00 -0.01 -0.02 0.00 0.00 -0.01 43 1 0.17 0.02 -0.03 0.09 0.01 -0.02 0.03 0.00 -0.01 44 1 0.17 -0.01 -0.04 0.09 0.00 -0.02 0.04 0.00 -0.01 45 8 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 46 1 -0.19 0.01 0.03 -0.10 0.00 0.01 -0.04 0.00 0.01 94 95 96 A A A Frequencies -- 1405.8099 1426.4427 1469.5632 Red. masses -- 1.4058 1.6322 2.0519 Frc consts -- 1.6369 1.9567 2.6109 IR Inten -- 132.4658 71.6362 21.9824 Atom AN X Y Z X Y Z X Y Z 1 15 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.03 -0.05 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.04 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.13 0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.01 -0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.13 -0.04 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.08 0.04 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.17 0.06 0.03 9 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.17 -0.33 0.19 10 1 0.01 0.00 0.00 0.01 0.00 0.00 0.54 -0.07 0.19 11 1 0.01 0.01 0.00 0.01 0.01 0.00 0.36 0.31 -0.02 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 -0.05 0.06 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 0.04 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 -0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.01 0.04 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.03 19 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 -0.05 -0.02 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.03 -0.16 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.08 -0.14 -0.16 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.14 -0.11 0.01 23 1 0.01 0.00 0.01 0.00 0.00 0.01 0.01 -0.03 -0.04 24 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 31 1 0.00 0.01 0.00 0.00 0.01 0.00 0.01 0.02 0.01 32 1 0.01 0.00 0.00 0.01 0.01 0.00 0.02 0.02 -0.01 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 34 1 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 35 6 0.09 -0.01 0.00 0.09 -0.01 0.01 -0.01 0.00 0.00 36 6 -0.09 0.00 0.02 -0.11 0.00 0.03 0.00 0.00 0.00 37 8 0.02 0.00 0.01 0.03 -0.01 0.02 0.00 0.00 0.00 38 6 0.06 0.00 -0.02 0.11 0.02 -0.07 0.00 0.00 0.00 39 6 0.07 0.03 -0.10 -0.10 -0.02 0.06 0.00 0.00 0.00 40 1 -0.19 -0.17 0.50 0.07 0.12 -0.34 0.00 0.00 0.00 41 1 -0.36 -0.23 0.18 0.36 0.07 -0.09 0.00 0.00 0.00 42 1 -0.34 0.10 0.30 0.36 -0.02 -0.12 0.00 0.00 0.00 43 1 -0.28 -0.06 0.09 -0.46 -0.12 0.13 0.00 0.01 0.00 44 1 -0.27 0.02 0.12 -0.45 0.05 0.19 0.00 0.00 -0.01 45 8 0.01 0.01 -0.02 0.01 0.01 -0.02 0.00 0.00 0.00 46 1 -0.20 0.00 0.03 -0.20 0.00 0.04 0.02 0.01 0.00 97 98 99 A A A Frequencies -- 1472.4072 1472.8458 1485.8967 Red. masses -- 2.0575 2.0631 1.0396 Frc consts -- 2.6281 2.6369 1.3523 IR Inten -- 17.5079 16.1541 6.2967 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.04 -0.01 0.02 -0.02 0.01 -0.01 0.00 0.00 0.00 3 6 -0.03 -0.02 0.00 0.02 0.01 0.00 0.00 0.00 0.00 4 6 0.02 0.04 -0.01 -0.01 -0.02 0.01 0.00 0.00 0.00 5 6 0.03 0.00 0.01 -0.02 0.00 -0.01 0.00 0.00 0.00 6 6 -0.01 -0.04 0.02 0.01 0.02 -0.01 0.00 0.00 0.00 7 6 -0.01 0.03 -0.01 0.00 -0.02 0.01 0.00 0.00 0.00 8 1 -0.06 -0.02 -0.01 0.04 0.02 0.00 0.00 0.00 0.00 9 1 -0.06 0.11 -0.06 0.03 -0.05 0.03 0.00 0.00 0.00 10 1 -0.18 0.02 -0.06 0.10 -0.01 0.03 0.00 0.00 0.00 11 1 -0.12 -0.10 0.00 0.07 0.06 0.00 0.00 0.00 0.00 12 1 -0.04 0.02 -0.02 0.02 -0.01 0.01 0.00 0.00 0.00 13 6 -0.04 0.08 0.09 0.02 -0.03 -0.04 0.00 0.00 0.00 14 6 0.06 -0.06 -0.01 -0.02 0.02 0.00 0.00 0.00 0.00 15 6 -0.10 0.05 -0.07 0.04 -0.02 0.03 0.00 0.00 0.00 16 6 -0.03 0.06 0.06 0.01 -0.02 -0.03 0.00 0.00 0.00 17 6 0.09 -0.03 0.09 -0.04 0.01 -0.03 0.00 0.00 0.00 18 6 -0.03 -0.01 -0.08 0.01 0.00 0.03 0.00 0.00 0.00 19 1 0.11 -0.12 -0.06 -0.04 0.05 0.02 0.00 0.00 0.00 20 1 -0.13 -0.07 -0.37 0.05 0.03 0.15 0.00 0.00 0.00 21 1 0.19 -0.35 -0.38 -0.07 0.14 0.15 0.00 0.00 0.00 22 1 0.33 -0.27 0.03 -0.13 0.11 -0.01 0.00 0.00 0.00 23 1 0.02 -0.07 -0.11 -0.01 0.03 0.04 0.00 0.00 0.00 24 6 0.03 0.04 -0.03 0.09 0.08 -0.06 0.00 0.00 0.00 25 6 -0.02 0.00 0.03 -0.04 0.00 0.08 0.00 0.00 0.00 26 6 0.00 -0.03 -0.05 0.01 -0.07 -0.11 0.00 0.00 0.00 27 6 0.03 0.03 -0.02 0.07 0.06 -0.04 0.00 0.00 0.00 28 6 0.00 0.04 0.04 0.00 0.09 0.11 0.00 0.00 0.00 29 6 -0.02 -0.03 -0.01 -0.04 -0.08 -0.03 0.00 0.00 0.00 30 1 -0.04 -0.02 0.05 -0.09 -0.06 0.11 0.00 0.00 0.00 31 1 -0.07 -0.15 -0.06 -0.17 -0.37 -0.15 0.00 0.00 0.00 32 1 -0.16 -0.15 0.11 -0.38 -0.37 0.25 0.00 0.00 0.00 33 1 -0.08 0.01 0.16 -0.19 0.03 0.39 0.00 0.00 0.00 34 1 -0.04 -0.05 0.01 -0.09 -0.11 0.02 0.00 0.00 0.00 35 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.67 0.23 41 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.06 0.02 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.02 0.03 43 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.04 44 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.04 45 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 -0.02 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 100 101 102 A A A Frequencies -- 1498.6270 1520.1370 1521.3158 Red. masses -- 1.0443 1.9917 1.1650 Frc consts -- 1.3818 2.7116 1.5887 IR Inten -- 3.9711 3.4829 10.9000 Atom AN X Y Z X Y Z X Y Z 1 15 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 0.01 0.01 0.00 0.01 0.03 -0.01 3 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.02 -0.03 0.02 4 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.03 -0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.02 -0.01 6 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.02 -0.03 0.02 7 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.03 -0.01 0.00 8 1 0.00 0.00 0.00 0.03 0.05 -0.01 0.07 0.10 -0.02 9 1 0.00 0.00 0.00 -0.01 0.05 -0.02 -0.02 0.12 -0.05 10 1 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.03 -0.01 11 1 0.00 0.00 0.00 0.03 0.04 -0.01 0.07 0.10 -0.02 12 1 0.00 0.00 0.00 -0.01 0.06 -0.03 -0.03 0.14 -0.06 13 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.04 -0.03 0.02 0.02 -0.01 0.01 20 1 0.00 0.00 0.00 0.03 0.00 0.05 0.01 0.00 0.02 21 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.05 -0.03 0.02 0.01 -0.01 0.01 23 1 0.00 0.00 0.00 0.03 0.00 0.06 0.01 0.00 0.02 24 6 0.00 0.00 0.00 0.00 -0.07 -0.09 0.00 0.00 0.01 25 6 0.00 0.00 0.00 0.06 0.11 0.03 0.00 -0.01 0.00 26 6 0.00 0.00 0.00 -0.07 -0.01 0.11 0.01 0.00 -0.01 27 6 0.00 0.00 0.00 0.01 -0.05 -0.07 0.00 0.00 0.01 28 6 0.00 0.00 0.00 0.06 0.11 0.03 0.00 -0.01 0.00 29 6 0.00 0.00 0.00 -0.06 -0.01 0.11 0.00 0.00 -0.01 30 1 0.00 0.00 0.00 0.14 -0.14 -0.46 -0.01 0.01 0.03 31 1 0.00 0.00 0.00 -0.10 -0.36 -0.26 0.01 0.03 0.02 32 1 0.00 0.00 0.00 0.00 -0.07 -0.08 0.00 0.01 0.00 33 1 0.00 0.00 0.00 0.13 -0.14 -0.41 -0.01 0.01 0.03 34 1 0.00 0.00 0.00 -0.11 -0.36 -0.26 0.01 0.03 0.02 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 37 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 38 6 0.02 0.01 -0.03 0.00 0.00 0.00 0.03 -0.02 0.06 39 6 0.03 -0.01 0.04 0.00 0.00 0.00 0.01 -0.01 0.02 40 1 -0.09 -0.09 0.28 0.00 0.00 0.01 -0.04 -0.04 0.13 41 1 -0.18 0.49 -0.29 0.00 0.01 -0.01 -0.06 0.23 -0.14 42 1 -0.20 -0.18 -0.53 0.00 -0.01 -0.02 -0.07 -0.08 -0.25 43 1 0.02 -0.26 0.18 -0.01 0.03 -0.02 -0.20 0.50 -0.28 44 1 0.04 0.09 0.30 -0.01 -0.01 -0.03 -0.23 -0.19 -0.53 45 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 103 104 105 A A A Frequencies -- 1522.8869 1523.6118 1608.7476 Red. masses -- 1.7632 1.9540 4.8660 Frc consts -- 2.4093 2.6726 7.4198 IR Inten -- 5.9054 11.8007 3.6044 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 6 0.03 0.07 -0.02 0.02 0.04 -0.01 -0.21 0.01 -0.07 3 6 0.05 -0.07 0.04 0.03 -0.04 0.03 0.12 -0.10 0.08 4 6 -0.09 -0.05 -0.01 -0.05 -0.03 -0.01 -0.20 -0.03 -0.05 5 6 0.02 0.06 -0.02 0.02 0.04 -0.01 0.34 -0.05 0.12 6 6 0.05 -0.08 0.05 0.03 -0.05 0.03 -0.18 0.07 -0.08 7 6 -0.08 -0.04 -0.01 -0.05 -0.02 0.00 0.19 0.09 0.02 8 1 0.20 0.28 -0.05 0.12 0.17 -0.03 -0.18 -0.33 0.08 9 1 -0.06 0.31 -0.14 -0.04 0.19 -0.09 -0.12 -0.19 0.04 10 1 0.00 0.08 -0.03 -0.01 0.05 -0.02 -0.52 0.07 -0.19 11 1 0.19 0.27 -0.05 0.11 0.16 -0.03 -0.01 0.20 -0.08 12 1 -0.08 0.38 -0.17 -0.05 0.23 -0.10 0.03 0.27 -0.10 13 6 0.04 -0.02 0.03 -0.07 0.03 -0.06 -0.01 0.00 0.00 14 6 -0.01 -0.02 -0.05 0.03 0.03 0.11 0.00 0.00 0.00 15 6 -0.04 0.04 0.01 0.08 -0.08 -0.02 -0.01 0.01 0.00 16 6 0.03 -0.02 0.02 -0.06 0.03 -0.04 0.01 -0.01 0.00 17 6 -0.01 -0.01 -0.05 0.03 0.03 0.11 -0.01 0.00 0.00 18 6 -0.04 0.04 0.01 0.08 -0.07 -0.02 0.01 -0.01 0.00 19 1 0.16 -0.11 0.06 -0.32 0.22 -0.13 -0.02 0.01 0.00 20 1 0.10 0.00 0.17 -0.21 0.01 -0.35 0.00 0.01 0.02 21 1 0.03 0.00 0.04 -0.05 0.00 -0.09 0.00 0.01 0.02 22 1 0.15 -0.10 0.06 -0.31 0.20 -0.13 0.02 -0.01 0.01 23 1 0.11 -0.01 0.19 -0.23 0.01 -0.38 0.01 -0.01 0.01 24 6 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 25 6 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 26 6 0.01 0.00 -0.02 0.00 0.00 0.01 0.00 0.01 0.00 27 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 28 6 -0.01 -0.02 -0.01 0.00 0.01 0.00 0.01 0.01 0.00 29 6 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 30 1 -0.02 0.02 0.06 0.01 -0.01 -0.03 0.00 0.00 -0.01 31 1 0.02 0.05 0.04 -0.01 -0.02 -0.02 0.00 -0.01 -0.01 32 1 0.01 0.02 0.01 0.00 0.00 -0.01 0.01 0.01 -0.01 33 1 -0.02 0.02 0.06 0.01 -0.01 -0.03 0.00 0.00 0.00 34 1 0.02 0.05 0.04 -0.01 -0.02 -0.02 0.00 0.01 0.01 35 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 36 6 0.00 0.01 -0.02 0.00 0.00 -0.01 -0.02 0.02 -0.06 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 -0.02 0.01 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 39 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.02 0.02 -0.07 0.01 0.01 -0.03 0.00 0.00 -0.01 41 1 0.03 -0.11 0.07 0.01 -0.04 0.03 0.00 0.00 0.00 42 1 0.03 0.04 0.12 0.01 0.01 0.05 0.00 0.00 0.01 43 1 0.10 -0.24 0.13 0.04 -0.09 0.05 0.01 -0.01 0.00 44 1 0.11 0.09 0.25 0.04 0.03 0.09 0.01 0.01 0.00 45 8 0.00 0.00 0.01 0.00 0.00 0.01 0.01 -0.01 0.04 46 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.03 0.00 0.01 106 107 108 A A A Frequencies -- 1613.2106 1614.1451 1627.6619 Red. masses -- 4.9536 5.0329 5.0436 Frc consts -- 7.5955 7.7259 7.8726 IR Inten -- 1.9820 3.1749 7.7340 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.10 0.03 3 6 0.00 -0.01 0.00 0.01 0.01 0.00 0.01 0.19 -0.07 4 6 0.00 0.01 0.00 -0.02 -0.02 0.00 -0.10 -0.18 0.04 5 6 0.00 -0.01 0.00 0.02 0.01 0.00 0.02 0.10 -0.03 6 6 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.19 0.08 7 6 0.00 0.00 0.00 0.01 0.02 0.00 0.09 0.17 -0.04 8 1 0.01 0.00 0.00 -0.02 -0.02 0.00 -0.21 -0.16 0.00 9 1 0.00 -0.02 0.01 -0.02 0.02 -0.01 -0.12 0.22 -0.12 10 1 -0.01 0.00 0.00 -0.02 0.01 -0.01 0.04 0.11 -0.03 11 1 -0.01 -0.01 0.00 0.02 0.03 -0.01 0.23 0.17 0.00 12 1 0.00 -0.01 0.00 0.01 0.02 0.00 0.14 -0.25 0.14 13 6 0.08 -0.15 -0.16 0.02 -0.03 -0.04 0.00 0.00 0.00 14 6 0.02 0.07 0.18 0.01 0.02 0.04 0.00 0.00 0.00 15 6 0.09 -0.13 -0.11 0.02 -0.03 -0.02 0.00 0.00 0.00 16 6 -0.11 0.22 0.26 -0.02 0.05 0.06 0.00 0.00 0.00 17 6 0.02 -0.11 -0.19 0.00 -0.03 -0.04 0.00 0.00 0.00 18 6 -0.13 0.14 0.06 -0.03 0.03 0.01 0.00 0.00 0.00 19 1 0.26 -0.15 0.16 0.06 -0.04 0.04 0.00 0.00 0.00 20 1 0.20 -0.11 0.12 0.05 -0.02 0.03 0.00 0.00 0.00 21 1 0.19 -0.35 -0.37 0.04 -0.08 -0.08 0.00 0.00 0.00 22 1 -0.10 0.00 -0.17 -0.02 0.00 -0.04 0.00 0.00 0.00 23 1 -0.19 0.05 -0.24 -0.04 0.01 -0.05 0.00 0.00 0.01 24 6 0.04 0.03 -0.02 -0.16 -0.15 0.11 0.01 -0.05 -0.09 25 6 -0.02 -0.03 0.00 0.11 0.16 0.01 0.02 0.13 0.13 26 6 0.03 0.02 -0.04 -0.13 -0.09 0.12 0.05 -0.08 -0.18 27 6 -0.05 -0.04 0.04 0.23 0.22 -0.15 -0.01 0.05 0.09 28 6 0.03 0.02 -0.02 -0.13 -0.16 0.04 -0.02 -0.14 -0.13 29 6 -0.03 0.00 0.04 0.11 0.04 -0.16 -0.04 0.08 0.18 30 1 0.02 -0.03 -0.07 -0.06 0.15 0.30 0.12 -0.01 -0.26 31 1 0.02 0.00 -0.04 -0.05 0.10 0.21 0.11 0.22 0.07 32 1 0.08 0.08 -0.04 -0.35 -0.33 0.23 0.01 0.08 0.08 33 1 0.00 0.04 0.05 -0.04 -0.17 -0.14 -0.12 0.02 0.24 34 1 0.00 0.04 0.05 -0.03 -0.21 -0.21 -0.11 -0.21 -0.06 35 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 36 6 -0.01 0.02 -0.05 0.01 -0.01 0.04 0.02 -0.02 0.05 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 44 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 45 8 0.01 -0.01 0.03 0.00 0.01 -0.02 -0.01 0.01 -0.03 46 1 0.02 0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.01 109 110 111 A A A Frequencies -- 1627.8365 1629.7134 1647.4379 Red. masses -- 4.9964 5.1080 10.4044 Frc consts -- 7.8007 7.9932 16.6374 IR Inten -- 0.3868 0.7941 322.8771 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 2 6 -0.02 -0.10 0.03 -0.01 0.01 -0.01 -0.02 0.03 -0.03 3 6 0.00 0.19 -0.07 0.01 -0.01 0.01 0.04 -0.06 0.04 4 6 -0.08 -0.17 0.04 0.00 0.01 0.00 -0.04 0.01 -0.02 5 6 0.01 0.10 -0.04 0.01 -0.01 0.01 0.06 -0.01 0.02 6 6 0.01 -0.18 0.08 -0.01 0.01 -0.01 -0.03 0.03 -0.02 7 6 0.08 0.16 -0.04 0.00 0.00 0.00 0.01 -0.01 0.01 8 1 -0.19 -0.14 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 9 1 -0.11 0.21 -0.12 0.00 -0.02 0.01 -0.01 -0.02 0.01 10 1 0.06 0.10 -0.02 -0.02 0.00 -0.01 -0.10 0.01 -0.03 11 1 0.21 0.15 0.01 -0.01 0.00 0.00 0.00 0.07 -0.03 12 1 0.14 -0.26 0.15 -0.01 0.03 -0.01 -0.07 0.25 -0.13 13 6 0.01 -0.01 0.00 0.12 -0.06 0.09 0.01 -0.02 -0.03 14 6 0.00 0.00 0.00 -0.17 0.05 -0.21 0.01 0.01 0.03 15 6 0.01 -0.01 0.00 0.23 -0.14 0.12 0.00 -0.01 -0.02 16 6 -0.01 0.01 0.01 -0.11 0.05 -0.09 -0.01 0.02 0.03 17 6 0.01 -0.01 0.00 0.17 -0.04 0.22 -0.01 -0.01 -0.03 18 6 -0.01 0.01 0.00 -0.22 0.13 -0.12 0.00 0.01 0.02 19 1 0.02 -0.02 0.01 0.30 -0.25 0.01 0.02 0.00 0.02 20 1 0.00 -0.01 0.00 -0.11 -0.07 -0.34 0.03 -0.01 0.04 21 1 0.00 -0.01 -0.01 -0.12 0.05 -0.11 0.02 -0.03 -0.03 22 1 -0.01 0.01 -0.01 -0.30 0.26 -0.01 0.00 -0.01 -0.02 23 1 0.00 0.00 0.00 0.11 0.08 0.36 -0.04 0.01 -0.06 24 6 0.00 0.07 0.09 0.00 0.00 0.00 0.03 0.04 -0.01 25 6 -0.03 -0.15 -0.14 0.00 0.00 0.00 -0.02 -0.05 -0.03 26 6 -0.04 0.09 0.18 0.00 0.00 0.00 0.01 0.03 0.01 27 6 -0.01 -0.07 -0.08 0.00 0.00 0.00 -0.03 -0.04 0.00 28 6 0.03 0.16 0.13 0.00 0.00 0.00 0.02 0.05 0.02 29 6 0.03 -0.09 -0.17 0.00 0.00 0.00 -0.01 -0.03 -0.01 30 1 -0.12 0.00 0.23 0.00 0.00 0.00 -0.02 -0.02 0.02 31 1 -0.11 -0.24 -0.09 0.00 0.00 0.00 -0.02 -0.06 -0.04 32 1 0.02 -0.06 -0.11 0.00 0.00 0.00 0.04 0.02 -0.04 33 1 0.13 0.00 -0.24 0.00 0.00 0.01 0.03 0.02 -0.01 34 1 0.12 0.24 0.09 0.00 0.00 0.00 0.05 0.10 0.07 35 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.04 -0.10 36 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.26 -0.23 0.65 37 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 -0.05 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.03 39 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 40 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 0.06 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 -0.03 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.04 43 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.03 0.04 44 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 -0.04 0.01 45 8 0.00 0.00 0.01 0.00 0.00 -0.01 -0.09 0.14 -0.39 46 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.16 0.05 -0.10 112 113 114 A A A Frequencies -- 3030.3140 3037.0721 3066.9806 Red. masses -- 1.0347 1.0573 1.1070 Frc consts -- 5.5983 5.7457 6.1349 IR Inten -- 31.5802 25.1798 7.2212 Atom AN X Y Z X Y Z X Y Z 1 15 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 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 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 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 -0.01 0.02 -0.06 0.00 0.08 0.03 39 6 -0.04 -0.01 0.03 0.01 0.00 0.01 0.00 -0.04 -0.01 40 1 0.57 -0.10 0.21 -0.07 0.01 -0.03 0.00 -0.01 0.00 41 1 -0.09 -0.32 -0.44 -0.01 -0.05 -0.06 0.05 0.17 0.24 42 1 -0.05 0.54 -0.14 -0.01 0.09 -0.02 -0.03 0.27 -0.08 43 1 -0.01 -0.02 -0.03 0.09 0.40 0.54 -0.08 -0.37 -0.54 44 1 0.00 0.03 -0.01 0.04 -0.69 0.18 0.03 -0.59 0.18 45 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 115 116 117 A A A Frequencies -- 3092.8223 3102.3111 3161.3453 Red. masses -- 1.1005 1.1044 1.0858 Frc consts -- 6.2021 6.2627 6.3935 IR Inten -- 33.3462 41.2430 0.8457 Atom AN X Y Z X Y Z X Y Z 1 15 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.05 0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.14 -0.11 0.09 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.52 -0.19 -0.08 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.60 -0.19 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.30 -0.25 0.19 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.16 -0.06 -0.03 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 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 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 33 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.01 -0.01 0.00 0.04 0.01 0.00 0.00 0.00 39 6 -0.07 0.03 -0.06 0.01 0.08 0.03 0.00 0.00 0.00 40 1 0.72 -0.12 0.25 -0.02 0.02 0.00 0.00 0.00 0.00 41 1 0.05 0.24 0.32 -0.10 -0.37 -0.54 0.00 0.00 0.00 42 1 0.02 -0.44 0.11 0.05 -0.59 0.18 0.00 0.00 0.00 43 1 0.01 0.05 0.07 -0.03 -0.17 -0.24 0.00 0.00 0.00 44 1 0.01 -0.10 0.03 0.01 -0.27 0.08 0.00 0.00 0.00 45 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 118 119 120 A A A Frequencies -- 3162.3515 3165.0631 3171.2647 Red. masses -- 1.0857 1.0858 1.0888 Frc consts -- 6.3968 6.4089 6.4515 IR Inten -- 0.0827 0.0077 18.9726 Atom AN X Y Z X Y Z X Y Z 1 15 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.03 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.01 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.21 0.17 -0.13 9 1 0.01 0.00 0.00 0.00 0.00 0.00 0.56 0.21 0.09 10 1 0.00 -0.02 0.01 0.00 -0.01 0.00 0.02 0.09 -0.03 11 1 -0.01 0.01 0.00 -0.01 0.00 0.00 0.43 -0.36 0.27 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.35 -0.13 -0.06 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 -0.02 -0.04 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.04 -0.02 0.03 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.03 0.03 0.01 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.01 0.06 0.12 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.31 -0.33 -0.14 0.01 -0.01 0.00 21 1 0.00 0.00 0.00 -0.46 0.20 -0.40 -0.01 0.00 -0.01 22 1 0.00 0.00 0.00 0.03 0.21 0.49 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.15 -0.17 -0.07 -0.01 0.01 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 28 6 -0.03 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 -0.11 -0.17 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 31 1 0.30 0.13 -0.41 0.00 0.00 0.00 0.01 0.00 -0.01 32 1 -0.02 0.38 0.52 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.26 -0.39 -0.01 0.00 0.00 0.00 0.01 0.02 0.00 34 1 0.12 0.05 -0.15 0.00 0.00 0.00 -0.01 0.00 0.01 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 3171.7154 3174.2482 3179.2814 Red. masses -- 1.0880 1.0884 1.0923 Frc consts -- 6.4483 6.4613 6.5053 IR Inten -- 4.8889 4.9104 5.2876 Atom AN X Y Z X Y Z X Y Z 1 15 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 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 0.01 8 1 0.01 -0.01 0.01 0.00 0.00 0.00 -0.24 0.19 -0.15 9 1 -0.02 -0.01 0.00 0.01 0.00 0.00 0.20 0.07 0.03 10 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.12 0.47 -0.15 11 1 -0.02 0.01 -0.01 0.01 -0.01 0.01 -0.05 0.03 -0.03 12 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.59 0.22 0.09 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.02 0.03 0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 -0.02 -0.05 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.03 -0.04 -0.02 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 19 1 0.00 0.00 0.00 -0.01 -0.09 -0.20 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.40 0.44 0.18 -0.01 0.01 0.00 21 1 0.00 0.00 0.00 0.10 -0.04 0.08 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.04 0.23 0.52 0.00 0.00 0.01 23 1 0.00 0.00 0.00 0.29 -0.32 -0.14 0.00 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 6 0.02 0.01 -0.03 0.00 0.00 0.00 0.01 0.01 -0.02 26 6 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 28 6 -0.03 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 -0.01 29 6 0.02 0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 30 1 -0.18 -0.28 0.00 0.00 0.00 0.00 0.10 0.16 0.00 31 1 0.34 0.15 -0.46 0.00 0.00 0.00 -0.05 -0.02 0.06 32 1 0.00 -0.02 -0.02 0.00 0.00 0.00 -0.01 0.14 0.20 33 1 0.33 0.50 0.02 0.00 0.00 0.00 0.03 0.04 0.00 34 1 -0.25 -0.10 0.31 0.00 0.00 0.00 -0.14 -0.06 0.18 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 124 125 126 A A A Frequencies -- 3179.4956 3182.7720 3185.1047 Red. masses -- 1.0914 1.0921 1.0944 Frc consts -- 6.5006 6.5179 6.5415 IR Inten -- 5.0168 11.2586 24.3827 Atom AN X Y Z X Y Z X Y Z 1 15 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 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.05 -0.02 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 -0.02 5 6 0.00 0.02 -0.01 0.00 0.00 0.00 0.01 0.03 -0.01 6 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.03 0.02 -0.02 8 1 0.10 -0.08 0.06 0.01 -0.01 0.01 0.33 -0.27 0.21 9 1 -0.09 -0.03 -0.02 0.02 0.01 0.00 0.05 0.02 0.01 10 1 -0.05 -0.21 0.07 0.00 0.00 0.00 -0.08 -0.32 0.10 11 1 0.02 -0.01 0.01 0.02 -0.01 0.01 0.40 -0.33 0.25 12 1 -0.27 -0.10 -0.04 0.04 0.01 0.01 0.52 0.19 0.08 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.03 0.04 0.02 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.04 0.01 -0.03 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.02 0.03 0.01 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 19 1 0.00 0.01 0.02 0.02 0.12 0.27 0.00 -0.01 -0.01 20 1 0.01 -0.01 0.00 0.28 -0.31 -0.13 -0.01 0.01 0.01 21 1 0.02 -0.01 0.01 0.42 -0.18 0.37 -0.02 0.01 -0.02 22 1 0.00 0.00 0.00 -0.01 -0.01 -0.03 0.00 0.00 -0.01 23 1 0.01 -0.02 -0.01 0.39 -0.43 -0.18 -0.02 0.02 0.01 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.03 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 26 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 6 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.22 0.35 0.00 0.00 -0.01 0.00 0.02 0.03 0.00 31 1 -0.13 -0.06 0.17 0.01 0.00 -0.01 0.01 0.00 -0.01 32 1 -0.02 0.32 0.44 0.00 -0.01 -0.02 0.00 0.01 0.01 33 1 0.05 0.07 0.00 0.00 0.00 0.00 0.01 0.02 0.00 34 1 -0.33 -0.13 0.42 0.01 0.00 -0.01 0.01 0.00 -0.01 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 127 128 129 A A A Frequencies -- 3186.1493 3190.0773 3190.3007 Red. masses -- 1.0932 1.0955 1.0956 Frc consts -- 6.5385 6.5684 6.5702 IR Inten -- 14.0684 7.8881 25.7937 Atom AN X Y Z X Y Z X Y Z 1 15 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 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.01 5 6 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 -0.02 0.01 6 6 0.00 0.00 0.00 0.02 0.01 0.00 -0.03 -0.01 0.00 7 6 0.00 0.00 0.00 0.02 -0.02 0.02 -0.03 0.02 -0.02 8 1 0.01 -0.01 0.01 -0.28 0.23 -0.18 0.33 -0.27 0.21 9 1 0.01 0.00 0.00 -0.27 -0.10 -0.04 0.31 0.11 0.05 10 1 0.00 0.00 0.00 -0.05 -0.21 0.07 0.06 0.23 -0.07 11 1 0.01 -0.01 0.01 0.12 -0.10 0.07 -0.13 0.10 -0.08 12 1 0.03 0.01 0.01 0.07 0.03 0.01 -0.07 -0.03 -0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.03 -0.03 -0.01 0.02 -0.02 -0.01 15 6 0.00 0.00 0.00 0.00 -0.02 -0.04 0.00 -0.01 -0.03 16 6 0.00 0.00 0.00 -0.02 0.01 -0.02 -0.02 0.01 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.01 -0.02 19 1 0.00 0.00 0.00 0.02 0.11 0.25 0.01 0.09 0.20 20 1 0.00 0.00 0.00 0.04 -0.05 -0.02 0.03 -0.03 -0.02 21 1 0.00 0.00 0.00 0.23 -0.10 0.20 0.18 -0.08 0.15 22 1 0.00 0.00 0.00 0.03 0.19 0.43 0.02 0.14 0.33 23 1 0.00 0.00 0.00 -0.29 0.32 0.13 -0.24 0.26 0.11 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.03 0.01 -0.04 0.00 0.00 0.00 -0.01 0.00 0.01 26 6 0.02 0.04 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 27 6 0.00 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 28 6 0.01 0.00 -0.02 -0.01 0.00 0.01 0.01 0.00 -0.02 29 6 0.03 0.04 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 30 1 -0.31 -0.49 -0.01 0.06 0.09 0.00 -0.13 -0.20 0.00 31 1 -0.14 -0.06 0.19 0.06 0.03 -0.08 -0.12 -0.05 0.17 32 1 0.01 -0.09 -0.12 0.00 -0.06 -0.08 -0.01 0.12 0.16 33 1 -0.27 -0.40 -0.02 -0.05 -0.08 0.00 0.10 0.15 0.00 34 1 -0.34 -0.13 0.44 -0.04 -0.01 0.05 0.08 0.03 -0.10 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 130 131 132 A A A Frequencies -- 3190.6759 3196.4661 3223.9944 Red. masses -- 1.0967 1.0944 1.0880 Frc consts -- 6.5779 6.5883 6.6629 IR Inten -- 13.3193 8.2502 0.1686 Atom AN X Y Z X Y Z X Y Z 1 15 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 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.02 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.23 -0.19 0.15 -0.01 0.01 -0.01 0.00 0.00 0.00 9 1 0.22 0.08 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 10 1 0.04 0.16 -0.05 0.00 -0.01 0.00 0.00 0.00 0.00 11 1 -0.09 0.08 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.06 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.03 -0.03 -0.01 0.00 0.00 0.00 18 6 0.00 0.00 -0.01 -0.01 -0.03 -0.07 0.00 0.00 0.00 19 1 0.00 0.03 0.07 0.06 0.34 0.77 0.00 0.00 0.00 20 1 -0.01 0.01 0.00 -0.28 0.30 0.12 0.00 0.00 0.00 21 1 0.02 -0.01 0.02 -0.17 0.07 -0.15 0.00 0.00 0.00 22 1 0.00 0.02 0.05 -0.01 -0.07 -0.16 0.00 0.00 0.00 23 1 -0.05 0.05 0.02 0.07 -0.08 -0.03 0.02 -0.02 -0.01 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 28 6 -0.02 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 29 6 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.25 0.40 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 31 1 0.25 0.11 -0.34 -0.01 0.00 0.01 0.00 0.00 0.00 32 1 0.01 -0.23 -0.31 0.00 0.01 0.01 0.00 0.00 0.00 33 1 -0.20 -0.30 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 34 1 -0.16 -0.06 0.20 0.01 0.00 -0.01 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.08 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.07 0.32 -0.94 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 15 and mass 30.97376 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 6 and mass 12.00000 Atom 36 has atomic number 6 and mass 12.00000 Atom 37 has atomic number 8 and mass 15.99491 Atom 38 has atomic number 6 and mass 12.00000 Atom 39 has atomic number 6 and mass 12.00000 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 8 and mass 15.99491 Atom 46 has atomic number 1 and mass 1.00783 Molecular mass: 348.12792 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 8605.16914******************** X 0.99978 0.00482 -0.02039 Y -0.00469 0.99997 0.00641 Z 0.02042 -0.00631 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01007 0.00752 0.00740 Rotational constants (GHZ): 0.20973 0.15679 0.15418 Zero-point vibrational energy 972395.7 (Joules/Mol) 232.40815 (Kcal/Mol) Warning -- explicit consideration of 33 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 32.21 40.67 47.10 63.97 67.66 (Kelvin) 70.93 84.78 92.64 99.71 144.02 163.11 195.88 268.05 278.51 280.69 330.84 351.60 364.70 372.86 381.04 408.98 451.42 556.98 584.82 589.43 593.68 637.46 649.62 669.05 747.71 757.75 769.62 778.42 912.13 913.09 914.10 1000.24 1022.77 1024.86 1029.45 1031.26 1036.22 1069.89 1099.42 1104.26 1106.45 1113.01 1167.94 1244.51 1247.20 1255.59 1260.66 1298.24 1365.10 1366.03 1373.31 1432.19 1433.50 1439.46 1455.94 1456.77 1457.22 1463.60 1466.36 1467.06 1479.44 1508.56 1510.20 1510.64 1560.59 1582.98 1586.72 1587.52 1600.34 1603.26 1615.14 1625.08 1653.20 1695.31 1705.14 1706.83 1707.61 1738.31 1744.71 1753.13 1856.81 1875.84 1883.70 1889.74 1944.57 1952.41 1958.89 1972.53 2022.64 2052.33 2114.37 2118.46 2119.09 2137.87 2156.19 2187.14 2188.83 2191.09 2192.13 2314.63 2321.05 2322.39 2341.84 2342.09 2344.79 2370.29 4359.94 4369.66 4412.70 4449.88 4463.53 4548.47 4549.91 4553.81 4562.74 4563.39 4567.03 4574.27 4574.58 4579.29 4582.65 4584.15 4589.80 4590.13 4590.67 4599.00 4638.60 Zero-point correction= 0.370366 (Hartree/Particle) Thermal correction to Energy= 0.393671 Thermal correction to Enthalpy= 0.394615 Thermal correction to Gibbs Free Energy= 0.314505 Sum of electronic and zero-point Energies= -1342.726613 Sum of electronic and thermal Energies= -1342.703308 Sum of electronic and thermal Enthalpies= -1342.702364 Sum of electronic and thermal Free Energies= -1342.782474 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 247.032 88.593 168.606 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.436 Rotational 0.889 2.981 35.404 Vibrational 245.255 82.632 89.765 Vibration 1 0.593 1.985 6.410 Vibration 2 0.593 1.984 5.947 Vibration 3 0.594 1.983 5.656 Vibration 4 0.595 1.980 5.050 Vibration 5 0.595 1.979 4.939 Vibration 6 0.595 1.978 4.845 Vibration 7 0.596 1.974 4.493 Vibration 8 0.597 1.971 4.318 Vibration 9 0.598 1.969 4.173 Vibration 10 0.604 1.949 3.452 Vibration 11 0.607 1.938 3.210 Vibration 12 0.614 1.917 2.857 Vibration 13 0.632 1.859 2.264 Vibration 14 0.635 1.849 2.193 Vibration 15 0.636 1.847 2.179 Vibration 16 0.652 1.795 1.879 Vibration 17 0.660 1.772 1.771 Vibration 18 0.665 1.757 1.706 Vibration 19 0.668 1.747 1.667 Vibration 20 0.671 1.737 1.630 Vibration 21 0.683 1.703 1.508 Vibration 22 0.702 1.647 1.342 Vibration 23 0.756 1.498 1.011 Vibration 24 0.771 1.456 0.939 Vibration 25 0.774 1.449 0.928 Vibration 26 0.776 1.443 0.917 Vibration 27 0.803 1.376 0.817 Vibration 28 0.810 1.358 0.791 Vibration 29 0.822 1.328 0.752 Vibration 30 0.875 1.206 0.611 Vibration 31 0.882 1.191 0.595 Vibration 32 0.890 1.173 0.576 Vibration 33 0.896 1.159 0.563 Q Log10(Q) Ln(Q) Total Bot 0.217817-144 -144.661908 -333.096352 Total V=0 0.494595D+26 25.694250 59.163197 Vib (Bot) 0.699936-160 -160.154941 -368.770381 Vib (Bot) 1 0.925195D+01 0.966233 2.224834 Vib (Bot) 2 0.732524D+01 0.864822 1.991326 Vib (Bot) 3 0.632336D+01 0.800948 1.844251 Vib (Bot) 4 0.465158D+01 0.667601 1.537207 Vib (Bot) 5 0.439703D+01 0.643159 1.480929 Vib (Bot) 6 0.419368D+01 0.622595 1.433578 Vib (Bot) 7 0.350494D+01 0.544681 1.254173 Vib (Bot) 8 0.320534D+01 0.505874 1.164818 Vib (Bot) 9 0.297620D+01 0.473662 1.090647 Vib (Bot) 10 0.205023D+01 0.311802 0.717950 Vib (Bot) 11 0.180528D+01 0.256544 0.590714 Vib (Bot) 12 0.149508D+01 0.174663 0.402178 Vib (Bot) 13 0.107571D+01 0.031696 0.072982 Vib (Bot) 14 0.103256D+01 0.013914 0.032038 Vib (Bot) 15 0.102398D+01 0.010291 0.023695 Vib (Bot) 16 0.856572D+00 -0.067236 -0.154817 Vib (Bot) 17 0.800774D+00 -0.096490 -0.222177 Vib (Bot) 18 0.768683D+00 -0.114253 -0.263077 Vib (Bot) 19 0.749806D+00 -0.125051 -0.287941 Vib (Bot) 20 0.731637D+00 -0.135704 -0.312470 Vib (Bot) 21 0.674836D+00 -0.170802 -0.393285 Vib (Bot) 22 0.601358D+00 -0.220867 -0.508565 Vib (Bot) 23 0.464712D+00 -0.332816 -0.766337 Vib (Bot) 24 0.436415D+00 -0.360100 -0.829162 Vib (Bot) 25 0.431964D+00 -0.364552 -0.839413 Vib (Bot) 26 0.427922D+00 -0.368635 -0.848814 Vib (Bot) 27 0.389226D+00 -0.409798 -0.943595 Vib (Bot) 28 0.379342D+00 -0.420969 -0.969317 Vib (Bot) 29 0.364247D+00 -0.438605 -1.009924 Vib (Bot) 30 0.310686D+00 -0.507678 -1.168971 Vib (Bot) 31 0.304610D+00 -0.516256 -1.188723 Vib (Bot) 32 0.297612D+00 -0.526349 -1.211963 Vib (Bot) 33 0.292556D+00 -0.533791 -1.229100 Vib (V=0) 0.158934D+11 10.201216 23.489169 Vib (V=0) 1 0.976545D+01 0.989692 2.278851 Vib (V=0) 2 0.784229D+01 0.894443 2.059530 Vib (V=0) 3 0.684310D+01 0.835253 1.923241 Vib (V=0) 4 0.517838D+01 0.714194 1.644492 Vib (V=0) 5 0.492537D+01 0.692438 1.594398 Vib (V=0) 6 0.472338D+01 0.674253 1.552524 Vib (V=0) 7 0.404042D+01 0.606427 1.396350 Vib (V=0) 8 0.374410D+01 0.573348 1.320182 Vib (V=0) 9 0.351791D+01 0.546284 1.257866 Vib (V=0) 10 0.261031D+01 0.416693 0.959471 Vib (V=0) 11 0.237324D+01 0.375342 0.864256 Vib (V=0) 12 0.207647D+01 0.317325 0.730669 Vib (V=0) 13 0.168624D+01 0.226918 0.522499 Vib (V=0) 14 0.164725D+01 0.216759 0.499105 Vib (V=0) 15 0.163953D+01 0.214720 0.494410 Vib (V=0) 16 0.149182D+01 0.173718 0.399999 Vib (V=0) 17 0.144405D+01 0.159584 0.367455 Vib (V=0) 18 0.141699D+01 0.151367 0.348536 Vib (V=0) 19 0.140123D+01 0.146508 0.337348 Vib (V=0) 20 0.138617D+01 0.141816 0.326543 Vib (V=0) 21 0.133988D+01 0.127067 0.292582 Vib (V=0) 22 0.128207D+01 0.107911 0.248475 Vib (V=0) 23 0.118261D+01 0.072842 0.167724 Vib (V=0) 24 0.116367D+01 0.065830 0.151579 Vib (V=0) 25 0.116075D+01 0.064739 0.149068 Vib (V=0) 26 0.115812D+01 0.063752 0.146795 Vib (V=0) 27 0.113364D+01 0.054474 0.125432 Vib (V=0) 28 0.112761D+01 0.052161 0.120105 Vib (V=0) 29 0.111861D+01 0.048678 0.112085 Vib (V=0) 30 0.108866D+01 0.036894 0.084952 Vib (V=0) 31 0.108548D+01 0.035622 0.082023 Vib (V=0) 32 0.108187D+01 0.034175 0.078691 Vib (V=0) 33 0.107930D+01 0.033142 0.076313 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.255307D+09 8.407063 19.357979 Rotational 0.121891D+08 7.085970 16.316049 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000005626 0.000023155 -0.000006716 2 6 -0.000020083 0.000028056 0.000006547 3 6 0.000008597 -0.000007977 0.000006659 4 6 0.000005062 -0.000008833 -0.000004416 5 6 -0.000006658 0.000010820 -0.000001578 6 6 -0.000002326 0.000003721 0.000008897 7 6 0.000005807 -0.000007723 -0.000009954 8 1 0.000005957 0.000000119 -0.000004736 9 1 0.000002278 0.000001970 -0.000002232 10 1 -0.000002070 0.000002504 -0.000001715 11 1 -0.000003052 0.000003590 -0.000000353 12 1 -0.000003767 -0.000001284 0.000002275 13 6 -0.000002585 -0.000015384 0.000001696 14 6 0.000003624 0.000002133 0.000002338 15 6 0.000002729 -0.000001579 -0.000001120 16 6 0.000000720 0.000006549 -0.000008037 17 6 -0.000000802 0.000005089 -0.000000581 18 6 0.000003125 0.000011908 -0.000002711 19 1 0.000003713 0.000000004 -0.000003229 20 1 0.000004886 -0.000000624 -0.000003574 21 1 0.000005364 0.000004166 -0.000002308 22 1 0.000001790 0.000006086 -0.000000506 23 1 0.000001621 0.000003812 -0.000004419 24 6 -0.000013626 -0.000019936 -0.000010889 25 6 0.000005483 0.000000854 -0.000007605 26 6 -0.000003663 -0.000010661 -0.000000631 27 6 0.000006624 0.000003251 0.000006050 28 6 0.000007520 0.000000855 -0.000001526 29 6 0.000001360 -0.000001339 0.000009280 30 1 0.000002694 -0.000000919 -0.000003109 31 1 0.000001910 -0.000004396 -0.000000974 32 1 0.000002570 -0.000006812 -0.000000670 33 1 0.000001229 -0.000004767 0.000002195 34 1 0.000001442 -0.000001907 0.000003047 35 6 0.000026602 -0.000030091 0.000010879 36 6 -0.000035436 0.000032801 -0.000011735 37 8 0.000003721 -0.000026472 0.000002930 38 6 -0.000017169 0.000012029 0.000003374 39 6 -0.000002030 -0.000006650 -0.000000861 40 1 -0.000007441 -0.000001675 0.000004171 41 1 -0.000004624 -0.000000875 0.000002728 42 1 -0.000004669 -0.000002640 0.000005234 43 1 -0.000003227 -0.000005638 0.000003959 44 1 -0.000002501 -0.000003423 -0.000000184 45 8 0.000014042 0.000001287 0.000015226 46 1 -0.000000364 0.000006843 -0.000001117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035436 RMS 0.000008902 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028036 RMS 0.000004234 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. ITU= 0 Eigenvalues --- 0.00116 0.00183 0.00243 0.00267 0.00397 Eigenvalues --- 0.00550 0.00853 0.01230 0.01277 0.01400 Eigenvalues --- 0.01406 0.01686 0.01694 0.01710 0.01719 Eigenvalues --- 0.01720 0.01728 0.01913 0.02083 0.02101 Eigenvalues --- 0.02170 0.02364 0.02382 0.02447 0.02505 Eigenvalues --- 0.02506 0.02512 0.02698 0.02711 0.02719 Eigenvalues --- 0.02853 0.02856 0.02868 0.02874 0.02877 Eigenvalues --- 0.02903 0.04361 0.04483 0.04725 0.05404 Eigenvalues --- 0.06127 0.06293 0.07443 0.07721 0.09434 Eigenvalues --- 0.09705 0.10900 0.10923 0.10955 0.11182 Eigenvalues --- 0.11496 0.11593 0.11714 0.11874 0.12014 Eigenvalues --- 0.12100 0.12308 0.12318 0.12380 0.12401 Eigenvalues --- 0.12449 0.12814 0.12916 0.13056 0.13326 Eigenvalues --- 0.13391 0.14728 0.16387 0.16403 0.16710 Eigenvalues --- 0.17329 0.18327 0.18692 0.19048 0.19144 Eigenvalues --- 0.19483 0.19584 0.19619 0.19627 0.19990 Eigenvalues --- 0.22058 0.22724 0.23395 0.23811 0.24347 Eigenvalues --- 0.25945 0.27216 0.27297 0.27477 0.27702 Eigenvalues --- 0.30107 0.32354 0.32649 0.33338 0.33382 Eigenvalues --- 0.33888 0.34263 0.35378 0.35427 0.35431 Eigenvalues --- 0.35445 0.35469 0.35509 0.35544 0.35710 Eigenvalues --- 0.35720 0.35751 0.35784 0.35825 0.35922 Eigenvalues --- 0.36001 0.36165 0.36634 0.36965 0.40177 Eigenvalues --- 0.40531 0.40591 0.40698 0.40996 0.41039 Eigenvalues --- 0.42115 0.44089 0.45380 0.45652 0.45682 Eigenvalues --- 0.45807 0.45877 0.45967 0.50108 0.50292 Eigenvalues --- 0.50303 0.73612 Angle between quadratic step and forces= 76.80 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00055564 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.47145 0.00000 0.00000 0.00002 0.00002 3.47147 R2 3.45002 0.00000 0.00000 -0.00002 -0.00002 3.44999 R3 3.46241 -0.00002 0.00000 -0.00011 -0.00011 3.46231 R4 3.23057 0.00000 0.00000 0.00003 0.00003 3.23061 R5 2.64709 0.00001 0.00000 0.00004 0.00004 2.64714 R6 2.64076 -0.00002 0.00000 -0.00006 -0.00006 2.64070 R7 2.62575 -0.00001 0.00000 -0.00002 -0.00002 2.62573 R8 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 R9 2.63099 0.00001 0.00000 0.00003 0.00003 2.63102 R10 2.04774 0.00000 0.00000 -0.00001 -0.00001 2.04773 R11 2.62627 0.00000 0.00000 -0.00002 -0.00002 2.62625 R12 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R13 2.63058 0.00001 0.00000 0.00003 0.00003 2.63061 R14 2.04780 0.00000 0.00000 -0.00001 -0.00001 2.04779 R15 2.04568 0.00000 0.00000 -0.00001 -0.00001 2.04567 R16 2.64515 -0.00001 0.00000 -0.00002 -0.00002 2.64514 R17 2.63627 0.00001 0.00000 0.00003 0.00003 2.63631 R18 2.62458 0.00000 0.00000 0.00000 0.00000 2.62458 R19 2.04661 0.00000 0.00000 -0.00001 -0.00001 2.04660 R20 2.63109 0.00001 0.00000 0.00001 0.00001 2.63110 R21 2.04733 0.00000 0.00000 0.00000 0.00000 2.04732 R22 2.62587 0.00000 0.00000 0.00000 0.00000 2.62587 R23 2.04760 0.00000 0.00000 -0.00001 -0.00001 2.04759 R24 2.63064 0.00000 0.00000 0.00000 0.00000 2.63064 R25 2.04729 0.00000 0.00000 0.00000 0.00000 2.04729 R26 2.04492 0.00000 0.00000 0.00001 0.00001 2.04492 R27 2.63701 0.00000 0.00000 0.00001 0.00001 2.63701 R28 2.63877 0.00001 0.00000 0.00001 0.00001 2.63878 R29 2.62602 -0.00001 0.00000 -0.00002 -0.00002 2.62600 R30 2.04693 0.00000 0.00000 0.00000 0.00000 2.04692 R31 2.62959 0.00001 0.00000 0.00003 0.00003 2.62962 R32 2.04742 0.00000 0.00000 -0.00001 -0.00001 2.04741 R33 2.62899 0.00000 0.00000 -0.00001 -0.00001 2.62898 R34 2.04788 0.00000 0.00000 -0.00001 -0.00001 2.04788 R35 2.62808 0.00000 0.00000 0.00001 0.00001 2.62809 R36 2.04754 0.00000 0.00000 -0.00001 -0.00001 2.04754 R37 2.04614 0.00000 0.00000 -0.00001 -0.00001 2.04613 R38 2.67878 -0.00003 0.00000 -0.00010 -0.00010 2.67868 R39 2.03800 0.00000 0.00000 0.00000 0.00000 2.03800 R40 2.59400 0.00002 0.00000 0.00008 0.00008 2.59408 R41 2.32938 0.00002 0.00000 0.00003 0.00003 2.32941 R42 2.71484 -0.00001 0.00000 -0.00008 -0.00008 2.71477 R43 2.86344 0.00000 0.00000 0.00002 0.00002 2.86346 R44 2.06418 0.00000 0.00000 -0.00001 -0.00001 2.06418 R45 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R46 2.06526 0.00000 0.00000 -0.00001 -0.00001 2.06526 R47 2.06336 0.00000 0.00000 0.00000 0.00000 2.06336 R48 2.06350 0.00000 0.00000 -0.00001 -0.00001 2.06349 A1 1.85236 0.00000 0.00000 -0.00002 -0.00002 1.85234 A2 1.82751 0.00000 0.00000 0.00008 0.00008 1.82759 A3 2.05089 0.00000 0.00000 -0.00009 -0.00009 2.05080 A4 1.87446 0.00000 0.00000 0.00004 0.00004 1.87450 A5 1.85121 0.00000 0.00000 0.00003 0.00003 1.85124 A6 1.99649 0.00000 0.00000 -0.00002 -0.00002 1.99647 A7 2.07835 -0.00001 0.00000 -0.00004 -0.00004 2.07831 A8 2.12102 0.00000 0.00000 0.00002 0.00002 2.12104 A9 2.08378 0.00000 0.00000 0.00003 0.00003 2.08380 A10 2.09252 0.00000 0.00000 -0.00002 -0.00002 2.09250 A11 2.08489 0.00000 0.00000 0.00001 0.00001 2.08490 A12 2.10577 0.00000 0.00000 0.00001 0.00001 2.10578 A13 2.10327 0.00000 0.00000 -0.00001 -0.00001 2.10326 A14 2.08446 0.00000 0.00000 0.00001 0.00001 2.08448 A15 2.09545 0.00000 0.00000 0.00000 0.00000 2.09544 A16 2.09071 0.00000 0.00000 0.00002 0.00002 2.09073 A17 2.09671 0.00000 0.00000 -0.00001 -0.00001 2.09670 A18 2.09576 0.00000 0.00000 -0.00001 -0.00001 2.09575 A19 2.09576 0.00000 0.00000 -0.00001 -0.00001 2.09575 A20 2.09882 0.00000 0.00000 0.00000 0.00000 2.09882 A21 2.08860 0.00000 0.00000 0.00001 0.00001 2.08862 A22 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A23 2.10158 -0.00001 0.00000 -0.00004 -0.00004 2.10154 A24 2.08127 0.00001 0.00000 0.00004 0.00004 2.08131 A25 2.07578 -0.00001 0.00000 0.00000 0.00000 2.07578 A26 2.12583 0.00001 0.00000 0.00000 0.00000 2.12583 A27 2.08153 0.00000 0.00000 0.00000 0.00000 2.08153 A28 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A29 2.09437 0.00000 0.00000 -0.00001 -0.00001 2.09436 A30 2.08951 0.00000 0.00000 0.00002 0.00002 2.08952 A31 2.09722 0.00000 0.00000 0.00001 0.00001 2.09723 A32 2.08872 0.00000 0.00000 0.00000 0.00000 2.08872 A33 2.09725 0.00000 0.00000 0.00000 0.00000 2.09724 A34 2.09132 0.00000 0.00000 0.00000 0.00000 2.09132 A35 2.09534 0.00000 0.00000 0.00001 0.00001 2.09535 A36 2.09652 0.00000 0.00000 -0.00001 -0.00001 2.09652 A37 2.09775 0.00000 0.00000 0.00000 0.00000 2.09775 A38 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A39 2.08784 0.00000 0.00000 0.00000 0.00000 2.08783 A40 2.09924 0.00000 0.00000 0.00000 0.00000 2.09923 A41 2.09653 0.00000 0.00000 0.00001 0.00001 2.09654 A42 2.08739 0.00000 0.00000 0.00000 0.00000 2.08739 A43 2.06516 0.00001 0.00000 0.00003 0.00003 2.06519 A44 2.13177 -0.00001 0.00000 -0.00003 -0.00003 2.13175 A45 2.08603 0.00000 0.00000 0.00000 0.00000 2.08603 A46 2.09786 0.00000 0.00000 -0.00001 -0.00001 2.09785 A47 2.08127 0.00000 0.00000 -0.00001 -0.00001 2.08126 A48 2.10393 0.00000 0.00000 0.00001 0.00001 2.10394 A49 2.09619 0.00000 0.00000 0.00001 0.00001 2.09620 A50 2.09029 0.00000 0.00000 -0.00001 -0.00001 2.09028 A51 2.09666 0.00000 0.00000 -0.00001 -0.00001 2.09665 A52 2.09335 0.00000 0.00000 0.00000 0.00000 2.09335 A53 2.09535 0.00000 0.00000 -0.00002 -0.00002 2.09533 A54 2.09443 0.00000 0.00000 0.00002 0.00002 2.09446 A55 2.09562 0.00000 0.00000 -0.00001 -0.00001 2.09561 A56 2.09737 0.00000 0.00000 0.00002 0.00002 2.09739 A57 2.09016 0.00000 0.00000 -0.00001 -0.00001 2.09016 A58 2.09727 0.00000 0.00000 0.00001 0.00001 2.09727 A59 2.09861 0.00000 0.00000 -0.00001 -0.00001 2.09860 A60 2.08725 0.00000 0.00000 0.00001 0.00001 2.08725 A61 2.11536 0.00001 0.00000 0.00007 0.00007 2.11543 A62 2.05427 -0.00001 0.00000 -0.00008 -0.00008 2.05419 A63 2.11237 0.00000 0.00000 0.00000 0.00000 2.11237 A64 1.96401 -0.00001 0.00000 -0.00004 -0.00004 1.96397 A65 2.20733 0.00000 0.00000 0.00005 0.00005 2.20738 A66 2.11180 0.00000 0.00000 -0.00001 -0.00001 2.11178 A67 2.02245 0.00001 0.00000 0.00004 0.00004 2.02249 A68 1.87760 0.00000 0.00000 0.00001 0.00001 1.87760 A69 1.90801 0.00000 0.00000 0.00004 0.00004 1.90805 A70 1.90744 0.00000 0.00000 0.00004 0.00004 1.90748 A71 1.94868 0.00000 0.00000 -0.00002 -0.00002 1.94866 A72 1.94803 0.00000 0.00000 -0.00004 -0.00004 1.94799 A73 1.87380 0.00000 0.00000 -0.00002 -0.00002 1.87378 A74 1.91815 0.00000 0.00000 0.00001 0.00001 1.91815 A75 1.93695 0.00000 0.00000 0.00000 0.00000 1.93695 A76 1.93710 0.00000 0.00000 -0.00001 -0.00001 1.93709 A77 1.89058 0.00000 0.00000 0.00000 0.00000 1.89058 A78 1.89036 0.00000 0.00000 0.00001 0.00001 1.89037 A79 1.88937 0.00000 0.00000 -0.00001 -0.00001 1.88936 D1 2.89817 0.00000 0.00000 -0.00020 -0.00020 2.89797 D2 -0.23446 0.00000 0.00000 -0.00001 -0.00001 -0.23446 D3 -1.40515 0.00000 0.00000 -0.00013 -0.00013 -1.40528 D4 1.74541 0.00000 0.00000 0.00006 0.00006 1.74547 D5 0.83191 0.00000 0.00000 -0.00016 -0.00016 0.83175 D6 -2.30071 0.00000 0.00000 0.00003 0.00003 -2.30068 D7 -1.28105 0.00000 0.00000 -0.00049 -0.00049 -1.28154 D8 1.87064 0.00000 0.00000 -0.00074 -0.00074 1.86991 D9 3.05488 0.00000 0.00000 -0.00058 -0.00058 3.05430 D10 -0.07661 0.00000 0.00000 -0.00083 -0.00083 -0.07744 D11 0.91295 0.00000 0.00000 -0.00060 -0.00060 0.91236 D12 -2.21854 0.00000 0.00000 -0.00084 -0.00084 -2.21938 D13 2.72656 0.00000 0.00000 0.00058 0.00058 2.72714 D14 -0.43777 0.00000 0.00000 0.00070 0.00070 -0.43707 D15 -1.59245 0.00000 0.00000 0.00060 0.00060 -1.59185 D16 1.52640 0.00000 0.00000 0.00072 0.00072 1.52713 D17 0.45693 0.00000 0.00000 0.00065 0.00065 0.45758 D18 -2.70740 0.00000 0.00000 0.00077 0.00077 -2.70663 D19 -1.15957 0.00000 0.00000 -0.00004 -0.00004 -1.15961 D20 2.03367 0.00000 0.00000 0.00024 0.00024 2.03391 D21 3.05674 0.00000 0.00000 0.00003 0.00003 3.05677 D22 -0.03321 0.00000 0.00000 0.00031 0.00031 -0.03290 D23 0.99410 0.00000 0.00000 -0.00003 -0.00003 0.99407 D24 -2.09585 0.00000 0.00000 0.00025 0.00025 -2.09560 D25 -3.12948 0.00000 0.00000 0.00015 0.00015 -3.12933 D26 0.01102 0.00000 0.00000 0.00010 0.00010 0.01112 D27 0.00335 0.00000 0.00000 -0.00004 -0.00004 0.00331 D28 -3.13934 0.00000 0.00000 -0.00009 -0.00009 -3.13943 D29 3.12989 0.00000 0.00000 -0.00017 -0.00017 3.12972 D30 -0.00568 0.00000 0.00000 -0.00018 -0.00018 -0.00586 D31 -0.00271 0.00000 0.00000 0.00002 0.00002 -0.00269 D32 -3.13828 0.00000 0.00000 0.00001 0.00001 -3.13826 D33 -0.00209 0.00000 0.00000 0.00002 0.00002 -0.00206 D34 3.13910 0.00000 0.00000 0.00004 0.00004 3.13914 D35 3.14062 0.00000 0.00000 0.00007 0.00007 3.14069 D36 -0.00138 0.00000 0.00000 0.00008 0.00008 -0.00130 D37 0.00015 0.00000 0.00000 0.00001 0.00001 0.00016 D38 3.14036 0.00000 0.00000 -0.00003 -0.00003 3.14033 D39 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D40 -0.00082 0.00000 0.00000 -0.00004 -0.00004 -0.00086 D41 0.00050 0.00000 0.00000 -0.00002 -0.00002 0.00048 D42 3.13944 0.00000 0.00000 -0.00002 -0.00002 3.13941 D43 -3.13971 0.00000 0.00000 0.00001 0.00001 -3.13970 D44 -0.00077 0.00000 0.00000 0.00001 0.00001 -0.00076 D45 0.00080 0.00000 0.00000 0.00001 0.00001 0.00080 D46 3.13643 0.00000 0.00000 0.00002 0.00002 3.13645 D47 -3.13816 0.00000 0.00000 0.00001 0.00001 -3.13815 D48 -0.00252 0.00000 0.00000 0.00002 0.00002 -0.00251 D49 -3.12610 0.00000 0.00000 -0.00022 -0.00022 -3.12632 D50 0.01427 0.00000 0.00000 -0.00025 -0.00025 0.01402 D51 0.00566 0.00000 0.00000 0.00002 0.00002 0.00568 D52 -3.13716 0.00000 0.00000 -0.00001 -0.00001 -3.13717 D53 3.12690 0.00000 0.00000 0.00022 0.00022 3.12712 D54 -0.00665 0.00000 0.00000 0.00027 0.00027 -0.00639 D55 -0.00456 0.00000 0.00000 -0.00002 -0.00002 -0.00459 D56 -3.13812 0.00000 0.00000 0.00002 0.00002 -3.13809 D57 -0.00351 0.00000 0.00000 0.00000 0.00000 -0.00351 D58 3.13838 0.00000 0.00000 0.00004 0.00004 3.13842 D59 3.13930 0.00000 0.00000 0.00003 0.00003 3.13933 D60 -0.00200 0.00000 0.00000 0.00007 0.00007 -0.00193 D61 0.00021 0.00000 0.00000 -0.00001 -0.00001 0.00021 D62 3.14138 0.00000 0.00000 0.00002 0.00002 3.14140 D63 3.14151 0.00000 0.00000 -0.00005 -0.00005 3.14146 D64 -0.00051 0.00000 0.00000 -0.00002 -0.00002 -0.00053 D65 0.00088 0.00000 0.00000 0.00000 0.00000 0.00089 D66 3.13930 0.00000 0.00000 -0.00003 -0.00003 3.13926 D67 -3.14029 0.00000 0.00000 -0.00002 -0.00002 -3.14031 D68 -0.00187 0.00000 0.00000 -0.00006 -0.00006 -0.00193 D69 0.00132 0.00000 0.00000 0.00001 0.00001 0.00133 D70 3.13492 0.00000 0.00000 -0.00003 -0.00003 3.13489 D71 -3.13711 0.00000 0.00000 0.00005 0.00005 -3.13706 D72 -0.00352 0.00000 0.00000 0.00000 0.00000 -0.00351 D73 3.10944 0.00000 0.00000 0.00011 0.00011 3.10955 D74 -0.04946 0.00000 0.00000 0.00004 0.00004 -0.04942 D75 -0.01002 0.00000 0.00000 -0.00001 -0.00001 -0.01003 D76 3.11426 0.00000 0.00000 -0.00009 -0.00009 3.11417 D77 -3.10672 0.00000 0.00000 -0.00014 -0.00014 -3.10686 D78 0.04682 0.00000 0.00000 -0.00014 -0.00014 0.04668 D79 0.01187 0.00000 0.00000 -0.00001 -0.00001 0.01186 D80 -3.11777 0.00000 0.00000 -0.00001 -0.00001 -3.11778 D81 0.00196 0.00000 0.00000 0.00003 0.00003 0.00199 D82 3.13296 0.00000 0.00000 0.00000 0.00000 3.13296 D83 -3.12210 0.00000 0.00000 0.00010 0.00010 -3.12199 D84 0.00891 0.00000 0.00000 0.00007 0.00007 0.00898 D85 0.00433 0.00000 0.00000 -0.00002 -0.00002 0.00431 D86 3.13575 0.00000 0.00000 -0.00003 -0.00003 3.13572 D87 -3.12663 0.00000 0.00000 0.00001 0.00001 -3.12663 D88 0.00478 0.00000 0.00000 0.00000 0.00000 0.00478 D89 -0.00248 0.00000 0.00000 0.00000 0.00000 -0.00248 D90 3.13028 0.00000 0.00000 -0.00001 -0.00001 3.13028 D91 -3.13390 0.00000 0.00000 0.00001 0.00001 -3.13389 D92 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00114 D93 -0.00566 0.00000 0.00000 0.00002 0.00002 -0.00564 D94 3.12406 0.00000 0.00000 0.00001 0.00001 3.12408 D95 -3.13846 0.00000 0.00000 0.00002 0.00002 -3.13843 D96 -0.00874 0.00000 0.00000 0.00002 0.00002 -0.00871 D97 -3.08215 0.00000 0.00000 -0.00002 -0.00002 -3.08217 D98 0.04826 0.00000 0.00000 0.00005 0.00005 0.04831 D99 0.00608 0.00000 0.00000 -0.00031 -0.00031 0.00577 D100 3.13649 0.00000 0.00000 -0.00024 -0.00024 3.13625 D101 -3.13786 0.00000 0.00000 -0.00018 -0.00018 -3.13804 D102 0.01423 0.00000 0.00000 -0.00024 -0.00024 0.01399 D103 3.14117 0.00000 0.00000 0.00069 0.00069 -3.14132 D104 -1.02296 0.00000 0.00000 0.00069 0.00069 -1.02226 D105 1.02325 0.00000 0.00000 0.00071 0.00071 1.02396 D106 -3.14095 0.00000 0.00000 0.00004 0.00004 -3.14090 D107 -1.05015 0.00000 0.00000 0.00005 0.00005 -1.05011 D108 1.05162 0.00000 0.00000 0.00003 0.00003 1.05165 D109 1.04880 0.00000 0.00000 0.00001 0.00001 1.04881 D110 3.13959 0.00000 0.00000 0.00001 0.00001 3.13960 D111 -1.04182 0.00000 0.00000 -0.00001 -0.00001 -1.04183 D112 -1.04860 0.00000 0.00000 0.00008 0.00008 -1.04852 D113 1.04220 0.00000 0.00000 0.00008 0.00008 1.04227 D114 -3.13922 0.00000 0.00000 0.00006 0.00006 -3.13916 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002183 0.001800 NO RMS Displacement 0.000556 0.001200 YES Predicted change in Energy=-2.145503D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-311+G(2d,p)\C22H21O2P1\ZDANOVSKAIA\ 24-May-2017\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ 6-311+G(2d,p) Freq\\Ylide\\0,1\P,0.0399125443,-0.1687839838,0.05799489 22\C,-0.0172781158,0.0292334149,1.8834087614\C,0.8558031313,-0.7250482 434,2.6777493266\C,0.817006419,-0.5992729208,4.0609890684\C,-0.0826410 644,0.2739745316,4.6663512203\C,-0.9490663161,1.0259422751,3.881944627 6\C,-0.9174341871,0.9055289663,2.4954791163\H,-1.6016267665,1.49410214 53,1.8977134217\H,-1.653699583,1.706443624,4.3453045581\H,-0.108471091 ,0.3664330222,5.7458370334\H,1.4941956269,-1.188086677,4.6683896252\H, 1.555512964,-1.4031575988,2.2042214551\C,-1.4760332913,0.6191968197,-0 .5854841594\C,-2.7043236596,-0.0273191198,-0.4048376408\C,-3.872669726 6,0.5379860887,-0.8991628694\C,-3.8297695391,1.7547442615,-1.574585894 9\C,-2.6139501087,2.4032652077,-1.7536423198\C,-1.4404767617,1.8393602 717,-1.2608493663\H,-0.4981149984,2.3496138087,-1.411142043\H,-2.57354 90796,3.3492326565,-2.2801651205\H,-4.7423073151,2.1941040993,-1.95968 90151\H,-4.8176136135,0.0276487431,-0.7563766271\H,-2.7462505852,-0.97 30171303,0.121306369\C,1.4602994072,0.8575403828,-0.4770042033\C,2.082 14891,0.548037295,-1.6872819268\C,3.1383198274,1.3241710378,-2.1490127 017\C,3.5820699914,2.4128134783,-1.4045163552\C,2.9706542001,2.7214280 141,-0.1935766414\C,1.9149072744,1.9449577538,0.2718128456\H,1.4553952 527,2.1822736928,1.223088261\H,3.3200075108,3.5619348913,0.3942181497\ H,4.4093116076,3.0142992728,-1.7626755627\H,3.6212742802,1.0727344758, -3.0857059162\H,1.7426518573,-0.3116393528,-2.2520742895\C,0.045797054 7,-1.7612834905,-0.5636620994\C,1.142976789,-2.6314634354,-0.343601264 9\O,0.9942291116,-3.8373428421,-0.9823483943\C,2.0652856485,-4.7779581 069,-0.8034794952\C,1.7097974609,-6.0294187604,-1.580337711\H,2.502240 48,-6.773824664,-1.469420393\H,0.7769655514,-6.4641714322,-1.215614072 6\H,1.5920105681,-5.8095769733,-2.6434299408\H,2.9984890296,-4.3348019 832,-1.1583118539\H,2.1879678133,-4.9868484973,0.2617747118\O,2.149674 0485,-2.3868289919,0.3243476687\H,-0.7921753054,-2.0656814404,-1.17047 80997\\Version=EM64L-G09RevD.01\State=1-A\HF=-1343.0969788\RMSD=5.786e -09\RMSF=8.902e-06\ZeroPoint=0.370366\Thermal=0.3936707\Dipole=-0.8504 389,1.6342702,0.0237155\DipoleDeriv=1.7773911,0.1620283,0.00209,-0.124 4084,2.029544,-0.0108405,-0.1414018,0.1732076,1.8423704,-0.3338753,-0. 1044557,-0.0494368,0.1075711,-0.3686345,-0.0939073,0.0022397,0.0060271 ,-0.3435351,-0.0539563,-0.0192976,0.1063488,-0.0253243,-0.042207,-0.10 3203,-0.0769259,0.0245507,-0.1518755,-0.0192835,-0.069193,0.0557878,-0 .07607,-0.0282108,-0.0234801,0.0954524,-0.0920377,-0.0130402,-0.060272 8,-0.0599082,0.0199049,-0.0517368,-0.067859,-0.0073438,0.0020111,0.003 5752,0.0738694,-0.0345867,-0.0632803,-0.0389519,-0.0827919,-0.0128435, 0.0715424,-0.0682537,0.0696405,-0.0883639,-0.0083594,-0.0373564,-0.076 2036,-0.0765733,-0.0556563,0.1035206,0.1011866,-0.0854065,-0.0790401,0 .0288923,0.0457838,-0.0560939,0.068448,0.0253004,0.0473339,-0.0220045, 0.0368923,0.0773834,0.024505,0.0983588,0.0522977,0.0964859,0.0353637,- 0.0621001,0.0434297,-0.0446216,0.0051493,0.0956267,0.0236489,0.0007864 ,0.0264751,0.0956845,-0.0214902,0.003334,-0.0162728,-0.1141683,0.03753 65,0.0767982,-0.0687054,0.0787351,0.0529217,0.0488704,-0.0518622,0.041 022,-0.0148,0.0880305,-0.009457,-0.0346389,0.0134088,0.1124952,0.04611 03,-0.0128321,0.0490809,0.189509,-0.3055536,-0.0587384,0.0081435,-0.09 37874,-0.2124981,0.0386966,0.0369669,0.0211806,-0.2766677,-0.0895212,- 0.0546737,0.060934,0.1589058,0.0136215,-0.0275856,-0.075362,-0.0680063 ,-0.059895,0.0487284,0.1118829,-0.032028,0.0649868,-0.0663281,-0.01041 63,-0.0358175,0.0175155,-0.1086283,0.0404419,-0.0114497,0.038471,-0.03 65138,0.0008289,-0.0635632,0.0434217,-0.0654653,-0.0706301,-0.1031229, -0.0373557,0.0097368,0.0128211,0.0651962,-0.0853988,-0.013533,-0.09418 6,-0.0473722,-0.0706536,0.1251617,-0.0867205,-0.063477,-0.0434933,-0.0 627604,0.0155486,-0.0039121,-0.0649404,0.044863,-0.0494891,0.0178465,- 0.0791658,0.0460819,0.0106422,0.0440687,0.007245,0.0819768,0.0502475,- 0.0076336,-0.0091544,0.0141941,-0.0389478,0.0970326,-0.0164298,0.09041 56,0.0721568,-0.0540164,0.056237,-0.0591382,0.0598684,0.0548145,0.0473 544,-0.0549411,0.0415564,0.0887297,-0.0725813,-0.0536453,-0.0015327,-0 .0593172,0.0479508,0.0342827,0.0055071,0.0352383,0.1070736,0.1130579,- 0.0063586,0.0025493,0.0089453,-0.0060542,0.0651114,0.0053318,0.0489045 ,0.0735472,-0.3188958,-0.1082714,0.0185561,-0.0794241,-0.4352251,0.024 8463,0.091497,-0.0591869,-0.4080775,-0.0959215,0.03351,0.1015519,-0.08 70189,-0.0199753,0.1706712,-0.1016168,-0.0559291,-0.0343054,-0.0530052 ,-0.0542135,-0.1030491,-0.0120367,-0.1005275,0.0132638,-0.0827985,0.05 70695,0.0624378,0.0150535,0.0818887,-0.0524734,0.0774054,-0.013618,0.0 299127,-0.0644468,0.0196098,-0.0083138,-0.0986411,0.0528053,0.0732146, 0.0565665,0.0165624,0.1009452,0.0445524,0.0712671,-0.0650532,-0.064915 1,-0.0746913,-0.0648593,0.0996487,-0.0562447,-0.0387743,0.0758575,0.12 77252,0.0017281,0.0756588,0.0293189,0.0249108,0.020428,0.0923486,-0.05 74012,0.0486586,-0.0355419,-0.00632,0.0607666,-0.0735942,-0.0003538,-0 .0820224,-0.0231826,-0.0681467,-0.0091556,-0.0827621,0.0322818,-0.0119 173,-0.0960173,0.0627908,-0.0961497,0.0330809,0.0214393,0.0605294,0.01 99633,0.0633909,0.0435196,-0.0204721,0.08973,-0.0134324,0.0725125,-0.0 455975,0.0925309,-0.0319586,-0.040332,0.0980878,0.0079087,-0.0393517,- 0.0107444,0.0520492,-0.0695886,-0.0240684,-0.0578001,0.0760324,-1.0005 752,0.6871027,0.1038145,0.5316481,-1.4814493,-0.0715561,0.0293538,0.03 85397,-0.6017446,1.38459,-0.9000326,0.2878328,-0.6409514,2.5444292,0.6 635077,0.3088209,0.5620653,0.6259117,-0.5721636,0.4405447,-0.00851,0.5 456202,-2.2291816,-0.5860885,0.0563885,-0.6639953,-0.4915611,0.5180904 ,-0.5606451,-0.1225983,-0.2562232,0.9791089,0.1550434,0.0077904,-0.008 4914,0.307817,0.1014571,0.0095792,-0.0034793,-0.0059494,-0.0311708,-0. 0683704,-0.0088,-0.0611291,0.0793745,-0.053369,0.1354149,-0.0119456,0. 0960534,-0.0947344,-0.0218103,-0.0294125,-0.0007383,0.05828,-0.0731062 ,-0.124446,0.033534,-0.0469058,0.0163326,-0.0010184,0.0708083,0.015468 7,0.0235614,0.0645197,-0.034828,-0.0290472,-0.0009,0.0362197,0.0628726 ,-0.0164831,-0.0161264,-0.1349719,-0.1136573,0.0608349,0.0592803,-0.07 16188,-0.0677301,0.012653,0.0495977,0.0265497,0.0190515,0.0066455,0.08 83743,0.0280094,0.0268076,-0.0479804,-0.0222363,-0.0469206,0.0749774,- 0.1238767,-1.0613803,0.3169711,-0.2809156,0.0509944,-0.8890827,-0.1866 336,-0.3201515,-0.1042457,-0.6533968,0.0056207,0.0453507,-0.0289341,-0 .0434741,0.0103878,-0.0563414,-0.0616659,-0.0314748,0.0392768\Polar=30 0.606023,-17.1321745,295.972703,-5.5809058,0.0951484,288.4766218\PG=C0 1 [X(C22H21O2P1)]\NImag=0\\0.35223147,-0.00360899,0.44358233,0.0068480 6,0.04298893,0.34737074,-0.05225240,0.00469704,0.00187073,0.39634650,0 .00615000,-0.05160141,-0.00634800,-0.23378741,0.35928777,0.00334828,-0 .00516893,-0.13073479,0.01239709,0.00670430,0.51164698,0.00390916,-0.0 0492043,-0.00586319,-0.16678700,0.08946893,-0.07908886,0.44486882,-0.0 0386193,0.00507505,0.00336773,0.09131483,-0.14595986,0.06726640,-0.280 61025,0.40688999,-0.01316738,0.01048720,-0.02010190,-0.04738881,0.0361 2731,-0.17121233,-0.02188256,0.05424816,0.66489826,0.00071214,0.004207 51,-0.00248163,0.02335706,-0.01328083,-0.01881916,-0.10105575,0.032103 56,-0.01908405,0.44671133,0.00399165,0.00125258,0.00159712,-0.01499749 ,0.02521666,0.01452251,0.03484976,-0.09783500,0.00111081,-0.28543109,0 .40015742,-0.00352418,0.00370405,0.00269392,-0.05269839,0.04577604,-0. 03758748,0.02860182,-0.04380421,-0.32702900,0.04519316,-0.00683723,0.6 7683318,-0.00202900,0.00131055,-0.00017754,-0.03901798,0.02896203,-0.0 0321791,0.02073330,-0.00797274,0.05853956,-0.18194045,0.11098081,0.028 17149,0.41590920,0.00117662,-0.00200820,0.00044438,0.02876458,-0.03428 183,0.00347424,-0.01012134,0.01388217,-0.05597510,0.11375573,-0.172132 37,-0.03247428,-0.25696464,0.37693095,-0.00014876,-0.00008780,0.001674 75,-0.00451813,0.00439271,-0.00026677,0.02526403,-0.02510310,-0.019227 42,0.07578209,-0.07671525,-0.16779837,0.01612061,0.02300566,0.73629088 ,0.00070053,0.00477019,0.00066698,0.01800478,-0.00595453,0.02307322,-0 .01140727,0.00246864,-0.02020857,-0.02777129,0.03431621,0.01152561,-0. 17800445,0.09927133,-0.09579381,0.45061654,0.00459807,0.00175783,-0.00 116702,-0.00339343,0.01210454,-0.02283749,0.00253428,-0.00837545,0.015 56343,0.03216794,-0.02188407,-0.00710261,0.10219156,-0.15345421,0.0807 2689,-0.29348529,0.40738664,0.00228001,-0.00198711,0.00400957,0.057460 13,-0.05547861,-0.02147600,-0.02155528,0.01664505,-0.05537511,-0.02194 056,0.02361933,0.06551477,-0.04830578,0.03667437,-0.19490029,-0.003879 59,0.03789730,0.66272852,0.00314131,-0.00051374,0.00797323,-0.17189769 ,0.10598378,0.06540487,-0.02749406,0.03312941,-0.01965100,-0.01363774, 0.00647849,0.02133480,0.02339549,-0.01520643,-0.01971627,-0.09877302,0 .02994911,-0.02243830,0.44073595,-0.00190201,-0.00002784,-0.00910745,0 .10371265,-0.16059495,-0.06670084,0.03533524,-0.02178143,0.02297561,0. 00703558,-0.01571957,-0.02292951,-0.01805411,0.02557063,0.01551707,0.0 3330511,-0.09565194,0.00378397,-0.27527650,0.39188715,0.01304168,-0.01 304109,-0.01371408,0.03289796,-0.03666449,-0.15195587,0.01025993,-0.00 549320,0.06278895,0.02189334,-0.02257382,-0.04677731,-0.05487226,0.047 86877,-0.03602534,0.02638519,-0.04130277,-0.32050365,0.05277219,-0.012 42907,0.66799561,-0.00191325,-0.00062361,-0.00091305,-0.00947924,0.009 90253,-0.01156167,0.00134226,0.00517598,0.00265024,-0.00031696,-0.0004 8019,0.00057384,0.00416788,0.00284325,0.00043576,0.00464732,-0.0003963 6,0.00168249,-0.15979428,0.10614423,-0.09671192,0.16320239,-0.00032211 ,-0.00201946,0.00163088,0.01120263,-0.00765161,0.01035683,0.00534706,0 .00173360,-0.00293438,-0.00053285,-0.00040805,-0.00059863,0.00289018,0 .00461774,-0.00113044,-0.00168951,0.00543715,-0.00248508,0.10536933,-0 .12897128,0.08181982,-0.11895746,0.12943170,0.00126724,-0.00100240,0.0 0010657,0.00796621,-0.00692818,0.01197915,0.00215808,-0.00269602,-0.00 080201,0.00066584,-0.00057073,-0.00063200,0.00080867,-0.00169205,-0.00 530189,-0.02088542,0.01826298,-0.01307785,-0.09676463,0.08237105,-0.14 320721,0.10529605,-0.08768465,0.15229049,0.00029843,0.00015488,-0.0004 5418,0.00416748,0.00247278,-0.00023315,-0.00044356,-0.00067389,-0.0005 6955,0.00193130,0.00482815,-0.00339407,-0.00887049,0.01174558,0.010255 22,-0.16485497,0.12390375,0.07541086,0.00288007,0.00009416,-0.00103719 ,-0.00139109,-0.00240828,0.00043306,0.16858671,0.00028704,0.00024497,0 .00047014,0.00247387,0.00453157,-0.00071335,-0.00069378,-0.00045270,0. 00049815,0.00487207,0.00302181,0.00263468,0.01032561,-0.00693096,-0.00 899428,0.12385943,-0.15513206,-0.07415165,0.00151658,0.00167333,0.0000 3456,-0.00239987,-0.00182038,-0.00000330,-0.13774530,0.15750465,0.0007 4216,-0.00053337,0.00087950,-0.00045453,-0.00035372,-0.00567848,-0.000 57954,0.00055476,-0.00086490,-0.00272350,0.00196133,-0.00144391,-0.012 50147,0.01209605,0.01212976,0.07542893,-0.07435162,-0.10992770,0.02146 790,-0.02068313,-0.00935166,-0.00007307,0.00038882,0.00112030,-0.08122 071,0.08061333,0.11280432,-0.00047849,-0.00036702,0.00004862,-0.001218 27,0.00005437,-0.00008587,0.00072861,0.00611181,0.00139583,0.00412163, 0.00105865,0.02119387,-0.05038252,0.01185363,0.00578244,0.00481222,-0. 00233233,-0.02050083,0.00115408,0.00578720,-0.00230258,0.00007932,-0.0 0006315,-0.00098126,-0.00127261,-0.00244680,0.00058621,0.04357205,-0.0 0038826,-0.00059754,0.00014271,0.00000385,-0.00113722,0.00016145,0.006 23443,0.00134640,-0.00171686,-0.00037379,0.00285273,-0.02059459,0.0118 4908,-0.05043591,-0.02410235,-0.00096673,0.00572674,0.01784363,0.00575 023,0.00232891,0.00171287,-0.00001652,0.00012573,0.00082261,-0.0024686 9,-0.00167168,-0.00022847,-0.01704464,0.04298768,-0.00002171,0.0000491 2,0.00028266,-0.00000702,0.00012959,0.00071674,0.00193652,-0.00218867, 0.00089226,-0.00137201,0.00042630,-0.00951745,0.00570436,-0.02401259,- 0.33183762,0.00217598,-0.00312472,-0.01354380,-0.00285204,0.00218269,0 .00020164,0.00018916,-0.00021282,-0.00069914,-0.00003772,0.00034240,0. 00085119,-0.00589666,0.02631616,0.35267821,0.00018633,0.00017995,0.000 37146,0.00427166,0.00285276,0.00020331,0.00431407,-0.00044389,0.001425 03,-0.15699305,0.10462302,-0.09664820,-0.00866687,0.01022708,-0.012999 11,0.00155672,0.00533945,0.00255492,-0.00029933,-0.00041130,0.00067214 ,-0.00055290,-0.00061423,-0.00000675,-0.00042909,0.00054162,-0.0006579 8,-0.00120868,-0.00237659,0.00034363,0.15942971,0.00005494,0.00033021, -0.00032008,0.00277403,0.00469755,-0.00121445,-0.00183021,0.00528107,- 0.00249419,0.10458256,-0.12907746,0.08274768,0.01170186,-0.00679845,0. 01260025,0.00531688,0.00202405,-0.00284482,-0.00045130,-0.00043677,-0. 00060939,-0.00059337,-0.00065587,0.00010118,0.00062425,-0.00033583,0.0 0061982,-0.00240208,-0.00156168,-0.00003041,-0.11726786,0.12867118,-0. 00082138,0.00099935,0.00075253,0.00028290,-0.00113665,-0.00549924,-0.0 2060935,0.01795351,-0.01383382,-0.09686797,0.08286806,-0.14576385,0.00 972282,-0.00846350,0.01188265,0.00197863,-0.00232429,-0.00033573,0.000 74091,-0.00069274,-0.00072303,-0.00004305,0.00011705,0.00004514,0.0005 3924,-0.00049104,0.00036908,-0.00026186,0.00054730,0.00079745,0.104877 93,-0.08910275,0.15199499,-0.00122326,-0.00076923,-0.00056345,-0.00844 738,0.01110061,0.00794726,-0.16992890,0.12234639,0.07590390,0.00612673 ,-0.00096290,-0.00157660,0.00405952,0.00329223,-0.00110143,-0.00011119 ,-0.00074185,-0.00020168,0.00202815,0.00446196,-0.00307918,-0.00017097 ,0.00060356,0.00048641,-0.00055962,-0.00062806,0.00010555,0.00009766,- 0.00023030,-0.00026055,-0.00159996,-0.00243863,0.00030649,0.17167852,- 0.00049845,-0.00025397,0.00158982,0.00909036,-0.00641696,-0.00662876,0 .12306343,-0.16083945,-0.07468822,0.00014179,0.00481397,0.00053246,0.0 0320071,0.00467600,0.00019609,-0.00066877,-0.00019667,0.00038340,0.004 35490,0.00314042,0.00195345,0.00047121,-0.00011442,-0.00038178,-0.0006 2316,-0.00065573,-0.00001530,-0.00013681,0.00008386,0.00022976,-0.0024 5419,-0.00196114,0.00005197,-0.13673259,0.16132380,-0.00138416,0.00351 783,0.00193993,-0.01378163,0.01308187,0.01238155,0.07833820,-0.0765692 9,-0.11325380,0.01964244,-0.01897906,-0.00836630,-0.00065828,-0.000249 43,-0.00504393,-0.00054501,0.00061937,-0.00085770,-0.00327561,0.002382 66,-0.00240125,-0.00090419,0.00080165,0.00061806,0.00006575,0.00001563 ,0.00007100,0.00085502,-0.00082801,-0.00042529,0.00000395,0.00036794,0 .00117951,-0.07925360,0.07872848,0.11642985,-0.11490969,0.03180953,-0. 02743104,0.00214042,-0.00009475,-0.00158637,-0.00009261,0.00038517,0.0 0070615,-0.00008040,-0.00013814,0.00026914,0.00011570,-0.00005890,0.00 005074,-0.00018300,0.00022617,-0.00005104,0.00002400,-0.00003136,0.000 00289,0.00014571,0.00017499,0.00015463,-0.00001951,-0.00000223,0.00004 068,-0.00002400,0.00001459,0.00000236,-0.00001547,-0.00001904,0.000086 53,-0.00007114,0.00006682,-0.00005354,0.54075696,0.02811425,-0.0733697 8,0.01691763,0.00128681,0.00217069,0.00123647,0.00080356,0.00070115,-0 .00034404,-0.00037029,-0.00000915,0.00014616,0.00016695,-0.00005092,0. 00003822,-0.00020479,-0.00006136,-0.00015681,-0.00013707,-0.00009344,- 0.00032211,-0.00037731,0.00023247,-0.00043425,-0.00000504,-0.00000173, 0.00000306,0.00001663,0.00002813,-0.00000250,-0.00009278,-0.00012470,- 0.00001353,0.00001077,0.00001540,-0.00009515,0.05703470,0.50243528,-0. 02686454,0.01892269,-0.05899404,-0.01478391,0.00928298,-0.00434792,0.0 0129901,-0.00255078,-0.00398795,-0.00088492,0.00116886,-0.00041600,-0. 00002387,0.00001497,-0.00017690,-0.00053199,0.00035656,-0.00011583,-0. 00050621,-0.00004281,-0.00097678,-0.00073915,0.00037407,-0.00124978,0. 00004880,-0.00007044,-0.00004695,-0.00000892,0.00000201,-0.00009268,0. 00009197,0.00003550,-0.00047620,0.00005150,-0.00021321,-0.00017247,0.0 2921248,-0.19160874,0.25397515,-0.02447894,-0.00101781,-0.00195978,0.0 0054624,-0.00029492,0.00035083,0.00000659,0.00003369,0.00014592,0.0000 1832,-0.00007247,0.00003008,0.00000557,0.00003535,0.00007811,0.0001259 7,-0.00029225,0.00003316,-0.00025821,-0.00002122,0.00013329,0.00023941 ,-0.00024190,-0.00063799,-0.00002058,-0.00000549,0.00000665,0.00003476 ,-0.00000087,0.00002312,0.00001125,0.00000073,0.00002344,0.00001567,0. 00001447,0.00008329,-0.25382325,-0.05759226,0.00385021,0.62811250,0.00 739887,0.01051383,-0.00340066,0.00082049,-0.00111754,-0.00005286,-0.00 011346,0.00018155,0.00050276,0.00011261,-0.00014879,0.00000655,-0.0000 5597,0.00003754,0.00006958,-0.00000196,0.00001918,0.00016839,-0.000130 21,-0.00005813,-0.00008114,-0.00016663,-0.00008431,-0.00048464,0.00000 982,0.00004590,0.00003633,0.00000020,0.00000427,0.00001989,0.00000629, 0.00000311,0.00006374,0.00002909,0.00003454,-0.00006312,-0.09968530,-0 .14774907,0.03126824,0.02264032,0.59216304,-0.00718912,-0.00616546,0.0 0213580,0.00001876,0.00058056,-0.00035754,-0.00000880,-0.00004744,-0.0 0009200,-0.00007790,0.00000796,-0.00009510,0.00003740,0.00003566,-0.00 005213,-0.00026194,0.00009583,-0.00005798,-0.00021274,-0.00075458,-0.0 0053633,-0.00060086,0.00018836,-0.00086150,-0.00000942,-0.00002836,0.0 0000378,-0.00000634,0.00002946,-0.00003134,0.00000120,0.00001861,-0.00 002423,0.00002137,-0.00003929,-0.00004564,0.02721000,0.03820765,-0.080 89971,0.06054295,-0.25044680,0.29146212,-0.00180100,-0.00521861,0.0014 9166,-0.00014617,0.00043587,-0.00003396,0.00017736,0.00013179,-0.00026 141,-0.00003050,0.00000473,0.00004208,-0.00000715,-0.00004156,0.000022 14,0.00015360,-0.00005388,-0.00003658,-0.00000246,0.00042763,0.0000034 5,-0.00007915,-0.00037666,0.00015142,0.00000520,0.00001795,-0.00002285 ,0.00000788,-0.00001629,0.00001696,-0.00002341,-0.00003539,-0.00001136 ,0.00000948,-0.00002087,0.00001012,-0.05888830,-0.02175381,0.00158796, -0.26988006,0.09370470,-0.08369423,0.70862780,-0.00384460,0.00129275,0 .00110834,0.00052042,-0.00036073,0.00022208,-0.00023744,-0.00007382,0. 00021451,0.00006289,-0.00001964,-0.00001303,0.00001061,0.00003451,-0.0 0000656,-0.00007650,-0.00004802,0.00000872,-0.00000176,-0.00032152,-0. 00010320,0.00001900,0.00021592,-0.00026625,-0.00002292,-0.00001841,0.0 0001366,0.00000381,0.00001268,0.00000073,0.00002839,0.00003241,0.00002 467,-0.00001568,-0.00001824,-0.00000432,0.02031287,0.04863068,-0.01800 902,0.03542852,-0.14824077,0.05253857,0.06715878,0.55062006,0.00080845 ,0.00136597,0.00455317,0.00058229,-0.00041792,0.00012776,-0.00001278,0 .00017008,0.00024966,0.00004523,-0.00007982,0.00002289,-0.00000813,0.0 0000636,0.00002246,0.00002033,-0.00002506,0.00004124,0.00003111,0.0000 0156,0.00004677,0.00006165,-0.00006074,0.00002341,0.00001196,0.0000190 2,0.00001962,0.00000234,-0.00000110,0.00000142,-0.00001397,-0.00000660 ,0.00002942,-0.00000613,0.00003616,0.00002151,-0.02183755,-0.02488291, 0.02060147,-0.05109310,0.06124143,-0.10691723,0.04942363,-0.22255792,0 .26760985,0.00049133,-0.00138533,0.00139873,0.00004902,0.00016741,0.00 019013,0.00017022,0.00001821,-0.00009888,-0.00003203,-0.00001189,0.000 01064,0.00000473,-0.00001654,-0.00002645,0.00002507,0.00002988,-0.0000 1875,-0.00003489,0.00014533,-0.00010548,-0.00014669,-0.00000818,0.0000 3599,0.00001226,0.00000254,-0.00003296,-0.00000297,-0.00000814,-0.0000 0256,-0.00001589,-0.00002350,-0.00001163,0.00000741,0.00001718,0.00003 762,-0.01874354,-0.02703518,0.01292902,0.03758488,0.02653308,-0.010550 47,-0.13106415,0.01833368,-0.02059654,0.70808341,-0.00188306,-0.001620 76,0.00025883,0.00019906,0.00004169,0.00001411,0.00009587,0.00024770,- 0.00001823,-0.00002999,-0.00002043,0.00005906,0.00001766,-0.00004181,0 .00005288,0.00006029,0.00000285,-0.00001595,0.00010058,0.00008041,0.00 019165,0.00008808,-0.00017178,0.00010845,0.00001581,0.00003297,0.00002 611,0.00000049,-0.00000791,0.00000881,-0.00003226,-0.00003306,0.000012 47,0.00000770,0.00000652,-0.00001139,-0.02704254,-0.04151468,0.0147044 8,0.06741544,-0.01604976,0.02356067,-0.03804019,-0.26410800,0.10595517 ,0.00505994,0.54540126,0.00116814,0.00036583,-0.00075180,-0.00035249,0 .00016906,0.00002866,-0.00001762,-0.00015287,-0.00008648,-0.00000424,0 .00003467,-0.00002002,-0.00000675,0.00001136,-0.00000552,0.00002837,-0 .00003032,-0.00002340,-0.00007656,0.00002090,-0.00000602,-0.00001514,0 .00003623,-0.00005129,-0.00000732,-0.00001164,-0.00000642,0.00000471,- 0.00000149,0.00000018,0.00001464,0.00001354,-0.00001550,-0.00000482,-0 .00000511,0.00001516,0.01351685,0.01502809,-0.01386908,-0.03329362,0.0 1768578,-0.00695797,0.01123318,0.11435306,-0.12686022,0.08398468,-0.22 762363,0.27847731,0.00396701,-0.00137406,-0.00003106,-0.00058885,0.000 33416,-0.00029385,-0.00007508,-0.00028801,-0.00009982,-0.00000137,0.00 005457,-0.00006462,-0.00000880,0.00004881,-0.00002446,-0.00005015,-0.0 0008322,0.00001366,-0.00028929,-0.00005181,-0.00011376,0.00011896,0.00 025985,-0.00008095,-0.00001822,-0.00003288,-0.00001841,0.00001090,0.00 001107,-0.00000627,0.00003339,0.00003525,-0.00002903,-0.00001207,-0.00 002794,-0.00000834,0.03396014,0.06508936,-0.03218246,-0.06739274,-0.00 236928,-0.00752780,0.03121393,-0.06657038,0.04097935,-0.28355398,-0.05 782401,-0.00112819,0.64537756,-0.00188853,-0.00192367,0.00431197,0.001 12820,-0.00049371,0.00018829,-0.00010272,0.00022399,0.00034624,0.00001 760,-0.00007976,0.00007158,0.00002581,-0.00002881,0.00000452,-0.000053 10,0.00007110,-0.00003984,0.00028692,-0.00007266,0.00002700,-0.0001083 2,-0.00010261,0.00007303,-0.00000452,0.00000193,0.00002978,-0.00000935 ,0.00000520,-0.00000223,-0.00001022,-0.00000305,0.00004097,-0.00001578 ,0.00002472,-0.00000540,0.02356243,-0.01758063,0.01890814,-0.00111277, -0.00191642,-0.00310738,-0.02722917,-0.02247253,0.01312385,-0.11379687 ,-0.15963380,0.03618808,0.03947044,0.59537615,0.00104271,0.00438659,0. 00367130,0.00051565,-0.00069698,0.00009339,-0.00016701,0.00003992,0.00 027140,0.00010105,-0.00005230,0.00000840,-0.00001573,0.00001242,0.0000 0388,0.00005597,-0.00000920,0.00002944,0.00002446,-0.00004440,-0.00008 145,0.00003193,-0.00001147,-0.00010815,-0.00000957,-0.00000203,0.00000 644,-0.00000386,-0.00000663,0.00000391,0.00000842,0.00001596,0.0000295 0,-0.00000087,0.00000850,0.00002283,-0.00976120,0.02521659,-0.00558517 ,-0.00863693,-0.00344989,-0.00655137,0.01885825,0.00718102,0.00725423, 0.03064703,0.04482705,-0.08520549,0.05476812,-0.25280360,0.28604256,0. 00138710,0.01835654,-0.01007085,-0.00259936,0.00135938,0.00002298,0.00 027822,-0.00041322,-0.00099480,-0.00011096,0.00023668,-0.00006866,0.00 000889,-0.00005611,-0.00005254,0.00017414,0.00004917,-0.00009527,0.000 08465,0.00017332,0.00023593,0.00003003,-0.00030387,0.00001418,0.000031 13,-0.00000759,-0.00004589,-0.00001114,-0.00004142,-0.00002270,-0.0000 0848,-0.00000202,-0.00011393,0.00004454,-0.00004578,0.00007853,-0.1197 2293,-0.03229035,0.00914716,0.02923122,-0.02776992,0.01821602,-0.01568 728,0.02363728,-0.01447204,-0.05817652,-0.02138955,0.00193127,-0.26617 897,0.09060153,-0.08109891,0.70869172,0.01121183,-0.00892771,0.0056642 4,-0.00124423,0.00015855,-0.00112220,-0.00008973,-0.00025778,-0.000091 10,0.00002500,0.00008854,-0.00018967,-0.00005359,0.00005011,-0.0001554 5,-0.00032041,0.00023671,0.00002898,0.00009110,-0.00027230,-0.00047827 ,-0.00037638,0.00049377,0.00012926,0.00000128,-0.00004733,-0.00002332, -0.00002470,0.00003396,-0.00004650,0.00001062,0.00004386,-0.00004941,- 0.00003662,-0.00001125,-0.00005943,0.00979090,-0.25234415,0.10861920,- 0.06570752,-0.02352413,0.00846350,0.02451739,-0.03891987,0.02139818,0. 01964366,0.05188215,-0.02180198,0.03299937,-0.14611925,0.05055861,0.06 796541,0.53978236,-0.00573601,0.00751397,-0.00389202,-0.00034934,-0.00 000740,-0.00035013,-0.00000805,0.00002039,-0.00013065,0.00003894,0.000 01313,-0.00006142,-0.00003552,-0.00000186,0.00001695,0.00005639,0.0000 1387,0.00003293,0.00009125,0.00025379,0.00003828,-0.00005317,-0.000113 75,-0.00046927,0.00000868,0.00001852,0.00001294,-0.00000685,-0.0000132 2,0.00000822,-0.00001048,-0.00000533,-0.00000487,0.00000894,-0.0000454 5,-0.00001677,-0.01456228,0.10220565,-0.12140617,0.03963321,0.01462437 ,0.00672852,-0.01494356,0.02072042,-0.02152287,-0.02074271,-0.02772676 ,0.02047114,-0.04859379,0.05908589,-0.10639798,0.04570229,-0.21428647, 0.26770219,-0.00016228,0.00086549,-0.00019392,0.00000468,-0.00004799,0 .00003528,-0.00002807,0.00003390,0.00001948,-0.00000129,-0.00000109,-0 .00000243,0.00000023,0.00000061,0.00000200,-0.00001466,0.00003579,0.00 000805,0.00010477,-0.00005743,0.00004248,-0.00007143,-0.00001953,0.000 01118,-0.00000276,0.00000237,0.00001326,-0.00000363,0.00000100,-0.0000 0088,-0.00000114,-0.00000011,0.00000463,0.00000465,0.00000436,-0.00001 337,0.00345236,-0.00098341,0.00075063,0.00152310,0.00038566,-0.0009106 8,0.00018807,0.00079436,-0.00030391,-0.00248709,0.00262178,-0.00287629 ,-0.01812623,-0.01357064,0.00431706,-0.26941251,-0.11614072,0.03167506 ,0.28699652,-0.00181984,-0.00142532,-0.00070388,0.00001637,0.00019864, -0.00005573,0.00003856,-0.00004517,-0.00006569,-0.00000872,-0.00000077 ,-0.00000552,-0.00000271,0.00000043,-0.00000693,0.00002062,-0.00003204 ,-0.00000510,-0.00006406,0.00009993,-0.00002180,0.00000569,-0.00003945 ,0.00000807,0.00000137,-0.00000615,-0.00001462,0.00000302,-0.00000204, -0.00000123,-0.00000045,-0.00000153,-0.00000889,0.00000071,-0.00001239 ,0.00000931,-0.02385353,-0.00883240,0.00299104,0.00074348,-0.00264951, 0.00541300,0.00071376,-0.00063543,-0.00001379,0.00222465,0.00123258,0. 00377225,0.01251677,0.01033427,-0.00160764,-0.11524294,-0.11673093,0.0 2718904,0.12464414,0.11880731,0.00129233,-0.00070964,-0.00235007,-0.00 056824,0.00037267,-0.00004322,0.00006155,-0.00009591,-0.00021057,-0.00 004497,0.00005140,-0.00000965,0.00000140,-0.00000380,-0.00000363,0.000 00987,-0.00003889,-0.00001997,-0.00012668,0.00004607,0.00001966,0.0001 4559,0.00004213,0.00011754,0.00000504,0.00000439,-0.00000674,0.0000060 0,0.00000030,0.00000306,0.00000629,-0.00000114,-0.00002077,0.00000646, 0.00000046,0.00000148,0.01347686,0.00621834,0.00096991,-0.00110725,0.0 0534330,0.00361968,-0.00023745,0.00003910,-0.00093163,-0.00277591,0.00 381310,0.00471516,-0.01052717,-0.00551664,0.00578174,0.03155897,0.0273 5717,-0.04939328,-0.03212633,-0.03413835,0.04125324,0.00070040,0.00058 053,-0.00033717,-0.00025642,0.00011190,-0.00002891,0.00001679,-0.00005 742,-0.00008305,-0.00000605,0.00002156,-0.00001599,-0.00000301,0.00000 037,-0.00001116,0.00000710,0.00000170,-0.00000775,-0.00000786,0.000013 46,-0.00000037,-0.00000505,-0.00000049,0.00000179,0.00000242,-0.000003 18,-0.00000592,-0.00000053,-0.00000211,-0.00000291,0.00000161,0.000003 17,-0.00001204,0.00000279,-0.00000525,0.00000572,-0.00377398,0.0017828 3,-0.00263404,-0.00132846,-0.00001134,-0.00004868,-0.00452439,-0.00265 425,-0.00032238,0.00383992,-0.02530226,0.01433546,-0.06008140,-0.01049 870,0.00237999,0.00486462,0.02447025,-0.01357043,0.00098464,-0.0000680 2,0.00080979,0.05888429,-0.00076018,0.00004274,0.00007871,0.00020737,- 0.00010040,0.00004279,-0.00001636,0.00005434,0.00005778,0.00000596,-0. 00001590,0.00001831,0.00000583,-0.00000253,0.00000965,0.00000832,-0.00 000665,-0.00000303,0.00000520,-0.00001562,-0.00000107,0.00000573,-0.00 001452,-0.00001384,-0.00000440,0.00000159,0.00000459,0.00000076,0.0000 0048,0.00000522,-0.00000111,-0.00000453,0.00001165,-0.00000202,0.00000 495,-0.00000319,0.00208319,0.00216866,0.00303252,0.00001760,0.00028527 ,-0.00067857,-0.00333703,0.00210880,0.00244871,0.00137095,-0.00883760, 0.00708331,-0.01050053,-0.26429597,0.12652043,-0.00193711,-0.00730685, 0.00567742,0.00042181,-0.00032360,-0.00204078,0.01180817,0.27743890,0. 00044573,0.00021819,0.00027233,-0.00002046,0.00004732,0.00006386,0.000 04161,-0.00000191,-0.00005057,-0.00001387,0.00000489,0.00001043,0.0000 1198,-0.00001005,-0.00001290,-0.00001177,0.00000246,-0.00001119,-0.000 01987,-0.00001765,-0.00001872,0.00000857,0.00002855,0.00002978,0.00000 686,0.00000165,-0.00001415,0.00000115,0.00000131,-0.00000362,-0.000002 79,-0.00000472,-0.00000565,0.00000448,0.00000409,0.00001321,-0.0027091 4,0.00287370,0.00488805,-0.00006862,-0.00072970,-0.00052281,0.00000372 ,0.00260581,0.00586133,-0.00077501,0.00290948,0.00160408,0.00245166,0. 12664334,-0.10765104,0.00137315,0.00967027,-0.00198995,0.00047086,-0.0 0211787,-0.00277502,-0.00155941,-0.14012818,0.10405806,0.00005380,-0.0 0008162,0.00020386,-0.00000391,0.00001135,-0.00000936,0.00001089,-0.00 001092,-0.00000667,0.00000327,-0.00000160,-0.00000534,-0.00000300,0.00 000165,-0.00000655,-0.00000761,0.00000985,0.00000541,0.00000187,-0.000 00260,-0.00000500,-0.00001105,0.00000658,0.00001762,0.00000228,-0.0000 0198,-0.00000470,-0.00000113,0.00000041,-0.00000485,-0.00000172,0.0000 0082,-0.00000310,0.00000091,-0.00000033,0.00000486,0.00017069,-0.00071 188,0.00057509,0.00177919,-0.00097060,-0.00028641,0.00487034,-0.001832 12,0.00118273,-0.25485230,0.09225115,-0.08467128,-0.01831290,0.0132584 7,-0.01082395,-0.00322233,-0.00403779,0.00063452,-0.00085240,0.0006712 3,-0.00051734,0.00093380,0.00011973,0.00068288,0.26885656,-0.00005362, -0.00030421,-0.00039386,-0.00006560,0.00008148,-0.00001631,0.00001201, -0.00000099,-0.00004229,-0.00001008,0.00001105,0.00000296,0.00000160,- 0.00000553,-0.00000042,0.00000525,-0.00000172,-0.00000701,0.00000417,0 .00001504,0.00000198,-0.00000533,-0.00001601,0.00001528,-0.00000023,0. 00000182,-0.00000186,0.00000050,-0.00000033,0.00000250,0.00000006,-0.0 0000269,-0.00000251,-0.00000052,-0.00000439,-0.00000444,-0.00072218,-0 .00086500,-0.00023230,-0.00152177,-0.00274578,0.00536626,0.02485059,-0 .00627042,0.00939786,0.09225513,-0.10044141,0.04893565,-0.01337703,0.0 1030904,-0.00567242,-0.00348151,0.00091444,0.00318985,-0.00065405,0.00 029953,-0.00026423,0.00078651,-0.00029776,-0.00194352,-0.09930613,0.09 978198,0.00024022,-0.00040752,-0.00066373,-0.00014897,0.00011128,-0.00 006127,0.00004037,-0.00002788,-0.00006376,-0.00001096,0.00001340,-0.00 001112,-0.00000181,0.00000102,-0.00001290,-0.00001081,0.00000954,0.000 00991,-0.00001967,0.00001143,-0.00000461,-0.00000710,0.00002123,0.0000 4152,0.00000093,-0.00000415,-0.00001254,-0.00000123,0.00000070,-0.0000 0345,-0.00000139,-0.00000221,-0.00000940,0.00000254,-0.00000269,0.0000 0059,0.00056945,-0.00021788,-0.00085967,0.00002138,0.00538382,0.004169 91,-0.01375692,0.00539970,-0.00131313,-0.08467868,0.04890963,-0.078436 40,0.00411554,-0.00160455,0.00538369,0.00035326,0.00307274,0.00586190, 0.00024752,-0.00005417,0.00007446,0.00029566,-0.00205922,-0.00277582,0 .09267933,-0.05663905,0.07144101,0.00012418,-0.00109367,0.00046138,-0. 00012123,0.00014523,-0.00000790,0.00004548,-0.00003772,-0.00006942,-0. 00001056,0.00001402,-0.00001444,0.00000205,0.00000493,-0.00002223,-0.0 0000004,0.00001459,-0.00001154,-0.00000699,0.00001534,-0.00001276,-0.0 0002751,0.00000063,0.00003463,-0.00000205,-0.00001380,-0.00001334,-0.0 0000295,-0.00000263,-0.00000656,-0.00000406,-0.00000245,-0.00001259,0. 00000044,-0.00000637,0.00001066,-0.00278064,0.00240463,-0.00290565,-0. 01903091,-0.01389543,0.00438431,-0.26882922,-0.11464776,0.02910074,0.0 0330760,0.00119379,-0.00066912,0.00182953,-0.00008434,-0.00075470,0.00 025585,0.00082874,-0.00029636,-0.00005694,0.00000252,0.00016465,0.0000 1770,0.00017517,-0.00011864,0.00063855,-0.00005008,0.00070363,0.284205 70,0.00037758,0.00048911,0.00011406,0.00000936,-0.00005274,-0.00000838 ,-0.00001000,-0.00002743,0.00002327,0.00001001,-0.00000478,-0.00000579 ,-0.00000577,0.00000437,-0.00000798,-0.00000235,0.00001144,0.00001415, -0.00000581,0.00001224,-0.00002457,-0.00001085,-0.00000452,0.00001941, -0.00000212,-0.00000537,-0.00000760,-0.00000146,0.00000025,-0.00000044 ,0.00000447,0.00000252,0.00000105,-0.00000105,0.00000319,0.00000497,0. 00230493,0.00154286,0.00353878,0.01256804,0.00970947,-0.00158722,-0.11 468191,-0.11585797,0.02676993,-0.02555095,-0.00832762,0.00263980,0.000 58807,-0.00258110,0.00549865,0.00076103,-0.00076375,0.00008322,0.00002 712,-0.00021760,-0.00052211,-0.00123241,-0.00047663,0.00017050,0.00063 486,-0.00005837,-0.00199015,0.12416194,0.11706822,-0.00027109,-0.00011 253,0.00046929,-0.00000916,-0.00000835,0.00000673,0.00000332,-0.000035 41,-0.00000683,0.00000885,0.00000024,-0.00000813,-0.00000157,0.0000059 7,-0.00002109,0.00001288,0.00000820,0.00000186,-0.00001276,0.00003747, -0.00003656,-0.00002058,-0.00002075,0.00002728,-0.00000482,-0.00001268 ,-0.00001551,-0.00000283,-0.00000281,-0.00000031,0.00000218,-0.0000004 9,-0.00000247,-0.00000240,-0.00000009,0.00001343,-0.00274179,0.0035344 7,0.00485484,-0.01040158,-0.00566217,0.00508739,0.02897932,0.02683483, -0.04767035,0.01433615,0.00665140,0.00175738,-0.00105788,0.00539472,0. 00387875,-0.00028365,0.00017649,-0.00095236,0.00014234,-0.00053816,-0. 00084232,0.00066652,0.00038766,0.00005700,0.00031520,-0.00211144,-0.00 256405,-0.03036460,-0.03246180,0.03906813,-0.00032818,-0.00223041,0.00 095662,-0.00018638,0.00018735,-0.00007871,-0.00004069,0.00007640,-0.00 012089,-0.00004928,0.00002900,0.00001993,0.00001689,-0.00002177,0.0000 3415,-0.00004533,0.00000156,-0.00002793,0.00009254,-0.00013903,0.00000 723,-0.00000779,0.00000180,0.00002892,-0.00000285,0.00001862,0.0000248 8,0.00000290,0.00000821,0.00000807,0.00000363,-0.00000283,0.00000528,- 0.00000942,-0.00001663,-0.00004408,0.00248597,-0.02435076,0.01387223,- 0.05975843,-0.01079485,0.00225800,0.00538949,0.02447020,-0.01364474,-0 .00416238,0.00136552,-0.00247958,-0.00103213,0.00002191,-0.00007602,-0 .00491312,-0.00240396,-0.00028563,0.00015235,-0.00127838,0.00067905,0. 00010321,0.00007732,0.00015205,0.00007701,0.00115697,-0.00063230,0.000 92404,-0.00007330,0.00079302,0.06094160,0.00041021,-0.00112908,-0.0002 3941,-0.00025673,0.00035085,0.00002727,0.00001404,-0.00001481,-0.00025 373,-0.00004388,0.00004309,0.00006628,0.00002836,-0.00004828,-0.000009 14,0.00008361,0.00002591,-0.00012454,0.00004325,0.00016019,-0.00004587 ,-0.00001773,-0.00023204,0.00015945,-0.00000995,-0.00001391,-0.0000145 2,0.00000159,-0.00000883,0.00000982,0.00000519,-0.00000518,-0.00001211 ,0.00000275,-0.00001098,0.00001725,-0.00012090,-0.00862146,0.00593417, -0.01135850,-0.26530922,0.12655287,-0.00194635,-0.00655486,0.00586582, 0.00187122,0.00238100,0.00307901,0.00011675,0.00030606,-0.00063533,-0. 00305477,0.00190103,0.00217838,0.00019703,-0.00036254,0.00047055,0.000 08959,-0.00032156,-0.00046698,-0.00019644,-0.00038587,0.00018832,0.000 45508,-0.00030390,-0.00206761,0.01287494,0.27851129,0.00006022,-0.0006 8768,-0.00127191,-0.00025574,0.00012835,-0.00009495,0.00010863,0.00007 185,-0.00018206,-0.00004859,0.00001927,0.00000094,-0.00000021,-0.00001 082,-0.00001994,0.00006490,-0.00000588,-0.00005034,-0.00007302,0.00004 518,-0.00006260,0.00001852,-0.00014353,0.00014148,-0.00000089,-0.00000 659,-0.00001737,0.00000317,-0.00000525,0.00000425,-0.00001185,-0.00001 911,-0.00001177,-0.00000223,0.00000801,0.00003178,0.00002089,0.0024024 8,0.00088924,0.00249158,0.12623540,-0.10985159,0.00144710,0.00999604,- 0.00085241,-0.00279937,0.00321207,0.00530700,-0.00027755,-0.00070952,- 0.00052282,0.00006372,0.00227327,0.00556334,-0.00016082,0.00023801,0.0 0030362,0.00014946,-0.00048815,-0.00092526,0.00013093,0.00040391,-0.00 023588,0.00054154,-0.00218552,-0.00287880,-0.00158648,-0.14011926,0.10 489388,-0.09890149,-0.03638114,0.01964562,0.00196385,-0.00115093,0.001 35486,-0.00046717,-0.00030515,0.00001029,0.00004785,0.00001811,0.00023 933,0.00014598,-0.00008615,-0.00015533,0.00015651,-0.00013616,-0.00011 592,-0.00042923,0.00016904,-0.00053223,0.00005311,-0.00008848,0.000003 80,-0.00002410,-0.00003534,-0.00008066,-0.00001025,-0.00002056,0.00000 837,0.00000749,0.00001749,-0.00000146,-0.00005348,-0.00012458,0.000087 79,-0.01078800,-0.00819038,0.00348883,-0.00116524,0.00258523,-0.001494 60,-0.00059813,-0.00085748,0.00040252,-0.00010568,0.00011323,-0.000098 50,-0.00038994,-0.00051443,0.00031276,-0.00089145,-0.00014903,0.000197 35,-0.00099625,-0.00019505,-0.00025162,0.00000209,0.00006364,-0.000031 40,-0.00007139,-0.00000820,-0.00003115,-0.00025745,0.00012774,-0.00011 336,0.00001867,-0.00028206,0.00009371,0.36446329,-0.03555692,-0.076863 70,0.00820432,0.00012070,0.00629572,-0.00021355,0.00034648,-0.00052232 ,-0.00063625,-0.00024891,-0.00021695,-0.00018610,0.00001542,0.00012285 ,-0.00021693,-0.00072006,-0.00000617,-0.00002656,-0.00034022,-0.000945 31,0.00067340,0.00013716,0.00026172,-0.00003008,0.00003661,0.00002369, 0.00006601,0.00003328,0.00005465,0.00000687,-0.00001408,-0.00001842,-0 .00008361,0.00018331,0.00006569,-0.00043208,0.00308412,0.00718114,-0.0 0279491,0.00144230,-0.00175093,0.00177397,0.00056309,0.00057232,-0.000 28676,0.00004834,-0.00004583,0.00004913,0.00024850,0.00016208,-0.00009 475,0.00030771,-0.00051582,0.00022055,0.00120064,0.00014442,0.00035696 ,0.00000288,-0.00001661,0.00002397,0.00004124,-0.00001085,0.00000582,0 .00022023,-0.00014424,0.00002760,0.00005789,-0.00003373,-0.00008285,0. 14230739,0.41671314,0.02161588,0.01087156,-0.06029267,0.01759685,0.007 66814,-0.00609902,0.00109204,-0.00086044,-0.00032025,-0.00087958,-0.00 074521,0.00000536,0.00056686,-0.00019265,-0.00017232,-0.00083113,-0.00 141729,-0.00106685,-0.00156915,0.00220657,-0.00197236,0.00062517,0.000 32636,-0.00004673,-0.00006461,-0.00019367,-0.00036920,0.00015368,0.000 16760,-0.00007112,-0.00005704,0.00003207,-0.00023597,0.00032356,0.0000 3029,-0.00035464,-0.00340864,-0.00395176,0.00402166,-0.00106107,0.0018 7754,-0.00017169,-0.00032735,-0.00048520,0.00010688,-0.00005985,0.0000 8783,-0.00001560,-0.00019913,-0.00012210,0.00002779,-0.00020082,0.0003 3107,-0.00018624,-0.00072979,0.00013920,-0.00024656,0.00000006,0.00001 789,-0.00002348,-0.00003340,0.00000801,-0.00002211,-0.00013067,0.00001 023,-0.00017728,0.00009970,-0.00018703,-0.00009418,-0.12037342,0.16798 056,0.50301062,-0.01339084,-0.00183002,0.01749708,-0.00176073,-0.00188 678,0.00016055,-0.00017869,0.00033726,0.00006573,0.00013132,0.00028281 ,0.00036399,0.00014745,-0.00021236,0.00011272,0.00009257,0.00028124,-0 .00013677,0.00028297,-0.00011546,0.00065971,-0.00012147,-0.00006885,0. 00001367,-0.00002598,0.00000401,0.00006487,-0.00002936,-0.00004424,0.0 0001558,0.00002356,0.00002096,0.00006747,-0.00013719,-0.00016315,0.000 12073,-0.00017580,-0.00049785,0.00039623,-0.00022582,0.00018396,-0.000 10461,-0.00007974,0.00002330,-0.00000950,-0.00000615,-0.00008238,-0.00 000578,0.00010929,0.00016679,0.00004378,-0.00006919,-0.00002181,0.0003 1466,-0.00047201,0.00030042,-0.00030685,-0.00000932,0.00001973,0.00002 779,0.00001044,0.00000508,-0.00002045,-0.00002396,-0.00000414,-0.00003 198,0.00003553,0.00006825,0.00001000,-0.13047434,-0.01250042,0.0745593 8,0.44776217,-0.00504053,0.00626142,0.01258439,-0.00417831,-0.00202114 ,0.00119707,-0.00018979,0.00025448,0.00024198,0.00026254,0.00015828,-0 .00012211,-0.00020211,0.00012136,0.00018309,0.00029750,0.00037657,0.00 036321,0.00049898,-0.00025659,0.00053679,-0.00020972,-0.00014635,0.000 00213,-0.00002238,0.00003850,0.00011564,-0.00004591,-0.00004399,0.0000 2801,0.00001105,-0.00002972,0.00008030,-0.00011065,-0.00005486,0.00007 218,-0.00049581,-0.00112980,0.00061456,-0.00024504,0.00042546,-0.00027 083,-0.00008765,-0.00012159,0.00001849,-0.00003479,0.00001076,-0.00001 805,0.00001391,0.00012030,-0.00002979,0.00005181,-0.00010579,0.0000061 2,0.00033461,0.00000171,-0.00010204,-0.00003311,0.00004384,-0.00000099 ,-0.00000775,0.00001279,-0.00000972,-0.00006271,0.00002792,-0.00001534 ,0.00004961,0.00000679,0.00004048,0.00897127,-0.11157107,-0.07150400,0 .21916562,0.53052183,0.01260458,0.00889679,-0.00581267,-0.00045994,-0. 00011039,0.00018895,-0.00008872,-0.00005106,-0.00003996,0.00001859,-0. 00000238,0.00004940,0.00002954,-0.00000645,0.00000319,-0.00000844,0.00 010206,0.00004112,0.00012243,0.00003011,0.00005492,-0.00001988,-0.0000 3293,-0.00005373,-0.00002161,0.00000171,0.00003153,-0.00001001,-0.0000 0581,0.00001729,0.00000558,-0.00000317,0.00002944,-0.00002012,0.000076 70,-0.00004435,-0.00154191,-0.00049505,-0.00044694,-0.00002424,0.00012 307,-0.00025529,-0.00016907,-0.00002103,0.00007577,-0.00009754,0.00003 979,-0.00004688,-0.00020872,-0.00030032,0.00013553,-0.00036336,0.00034 251,-0.00005179,-0.00006917,-0.00055924,0.00028235,-0.00001158,0.00003 428,-0.00002704,-0.00005085,-0.00002455,-0.00001002,-0.00005708,0.0000 1332,0.00001298,-0.00004357,-0.00007243,0.00000236,0.10143476,-0.04098 809,-0.24696258,-0.14208529,0.17595986,0.53953436,0.00339385,0.0008104 0,0.00446181,-0.00106876,-0.00009307,0.00015126,-0.00009099,0.00004162 ,0.00004701,0.00006218,-0.00000452,-0.00014754,-0.00012055,0.00010852, 0.00002665,0.00008175,0.00006579,0.00018546,0.00010915,-0.00026521,-0. 00000789,-0.00003084,-0.00002272,-0.00001125,0.00001250,0.00002368,0.0 0002809,-0.00001260,-0.00000879,0.00000861,0.00000038,-0.00001439,0.00 001481,-0.00003425,0.00004391,0.00004815,0.00031757,0.00028641,-0.0006 6386,0.00010906,-0.00026473,-0.00014146,0.00006347,0.00004587,0.000056 16,0.00003008,0.00003996,0.00001120,-0.00002122,0.00002528,-0.00004483 ,-0.00009524,-0.00009150,-0.00011449,-0.00001946,0.00011487,0.00018987 ,-0.00000029,-0.00002108,-0.00002562,0.00000506,0.00000100,0.00000142, 0.00001066,0.00001419,0.00004996,0.00000571,-0.00001606,-0.00001992,-0 .01790662,0.01423361,0.05646710,-0.21793656,-0.12497149,0.05064915,0.4 5493783,-0.00030622,0.00283662,-0.00205668,0.00093952,0.00073267,-0.00 027918,0.00000662,-0.00010498,0.00001361,-0.00005348,-0.00009491,-0.00 009132,-0.00003030,0.00007310,-0.00000223,-0.00001144,-0.00009880,0.00 005312,-0.00013577,0.00001290,-0.00024121,0.00003862,0.00000225,-0.000 02648,0.00000218,0.00000268,-0.00001741,0.00000560,0.00001134,0.000002 72,-0.00000358,-0.00000636,-0.00001355,0.00002565,0.00004167,-0.000042 71,-0.00079440,-0.00072444,0.00016333,-0.00029022,0.00011288,-0.000373 22,-0.00002776,-0.00008940,0.00006664,0.00000477,0.00007952,-0.0000044 5,-0.00008936,-0.00004728,-0.00006841,-0.00006071,-0.00018398,-0.00012 448,0.00008185,0.00003716,0.00028046,-0.00000951,-0.00000248,-0.000037 80,-0.00000640,0.00000670,0.00000329,-0.00003811,0.00003526,0.00002634 ,0.00001445,0.00000061,-0.00001792,-0.00706062,0.03780139,0.04509503,- 0.09247160,-0.16929864,-0.00340984,0.18757655,0.47702440,0.00272697,-0 .00362488,-0.00250081,0.00067825,0.00079438,-0.00039167,0.00014175,-0. 00005510,0.00002369,-0.00003027,-0.00007956,-0.00007558,-0.00005075,0. 00005112,-0.00000594,-0.00006615,-0.00006253,0.00004562,-0.00009418,0. 00000922,-0.00005327,0.00002250,0.00002032,-0.00001748,0.00000480,-0.0 0000147,-0.00000790,0.00000727,0.00001357,-0.00000145,-0.00000648,-0.0 0000622,-0.00001611,0.00004507,0.00001936,-0.00008379,0.00046110,0.000 56857,-0.00016713,0.00014262,-0.00016449,0.00015984,0.00004315,0.00003 913,-0.00002762,0.00000599,-0.00000392,-0.00000946,-0.00001697,-0.0000 2676,0.00005122,0.00006358,0.00014995,0.00007687,0.00003849,-0.0001171 4,-0.00017077,0.00001890,-0.00000986,-0.00000084,-0.00000840,-0.000003 35,-0.00000380,0.00001779,-0.00001539,0.00000434,0.00000475,-0.0000090 4,-0.00000768,0.02777262,0.01454674,-0.00862300,0.09025772,0.03953146, -0.13676387,-0.19472368,0.16575289,0.59355107,0.00067942,0.00130954,-0 .00047586,-0.00016869,-0.00008892,0.00002266,-0.00008649,0.00005415,-0 .00001075,0.00001313,0.00000394,-0.00003098,-0.00001352,0.00004464,0.0 0003676,0.00001923,0.00000269,0.00002712,0.00005358,-0.00014284,-0.000 04014,-0.00000159,-0.00000680,-0.00000582,-0.00000555,0.00000376,0.000 01450,-0.00000652,-0.00000510,0.00000896,-0.00000298,-0.00001545,0.000 01984,-0.00002259,-0.00001130,-0.00001401,-0.00007150,-0.00042240,0.00 021494,-0.00009323,0.00018457,-0.00011770,-0.00003293,-0.00003846,0.00 000936,-0.00002205,0.00000510,-0.00000226,0.00000743,0.00004276,-0.000 02934,-0.00013902,-0.00009343,0.00002290,-0.00001428,-0.00003738,0.000 05600,-0.00002110,0.00001086,-0.00001176,0.00000128,0.00000548,-0.0000 0137,-0.00002216,0.00001565,-0.00000677,0.00001962,0.00000294,0.000001 11,-0.00381687,0.00568471,0.00181769,-0.00684502,-0.02729043,-0.013291 18,-0.12390312,-0.08985145,-0.03154463,0.48901177,0.00161619,-0.000372 19,-0.00192088,-0.00010738,-0.00010363,0.00000488,0.00000156,0.0000652 6,-0.00009372,-0.00000558,0.00006473,0.00011301,0.00007343,-0.00007068 ,0.00001755,-0.00005281,0.00001260,-0.00011822,0.00003587,-0.00004289, 0.00016362,0.00000988,0.00000442,0.00001004,-0.00000760,-0.00000170,0. 00001177,0.00000075,-0.00000474,0.00000428,-0.00000056,-0.00000218,0.0 0000674,-0.00000646,-0.00002767,-0.00001946,-0.00002753,-0.00001894,0. 00038872,-0.00001499,0.00021453,0.00009804,-0.00003845,0.00000076,-0.0 0005269,-0.00005691,-0.00003309,-0.00001634,0.00004470,0.00001539,0.00 002906,-0.00015189,-0.00002923,0.00006197,-0.00007101,-0.00010209,-0.0 0004202,-0.00002968,0.00003305,0.00001292,-0.00000400,0.00000250,-0.00 000091,-0.00000815,-0.00001207,-0.00004068,0.00000887,0.00001221,0.000 01884,0.00503759,-0.02497582,-0.02870967,-0.04935703,-0.02953356,0.020 76064,-0.05787663,-0.22770373,-0.12226262,0.23302437,0.49693458,-0.000 05662,-0.00111088,-0.00254829,0.00034187,-0.00014704,0.00003269,0.0000 4341,0.00002317,-0.00003418,-0.00004139,0.00002426,0.00009798,0.000082 74,-0.00008222,-0.00002412,-0.00005661,-0.00001532,-0.00011483,0.00000 524,0.00013930,0.00006579,0.00000647,0.00002207,0.00001756,-0.00000646 ,-0.00001592,-0.00001277,0.00000728,0.00000430,-0.00000569,0.00000211, 0.00001317,-0.00000679,0.00000547,-0.00002896,-0.00000886,-0.00020931, 0.00005217,0.00041999,0.00001983,0.00011878,0.00025845,-0.00001446,0.0 0000066,-0.00006687,-0.00000620,-0.00005602,0.00000511,0.00007033,0.00 005935,-0.00000442,0.00018028,0.00002351,0.00009575,0.00005558,0.00009 326,-0.00015830,0.00001227,0.00000608,0.00004055,0.00000519,0.00000291 ,0.00000123,0.00000551,-0.00002699,-0.00004602,-0.00000664,0.00000240, 0.00002366,0.00053819,-0.02886794,-0.04565215,-0.04114944,-0.01014867, 0.05100321,0.00775494,-0.08087547,-0.17226902,-0.18093078,0.13179845,0 .54398333,0.00526338,-0.00189347,-0.00201693,-0.00020828,0.00013436,0. 00009328,0.00006177,0.00010455,-0.00015381,-0.00000468,0.00008813,0.00 018611,0.00007980,-0.00010852,0.00001492,-0.00011907,0.00000538,-0.000 13782,0.00007608,0.00002164,0.00034934,0.00001467,0.00001502,0.0000142 3,0.00001090,0.00000382,0.00001401,0.00000702,0.00000208,-0.00000056,- 0.00000613,-0.00000649,0.00001416,-0.00001413,-0.00007361,-0.00005725, -0.00000411,0.00034586,0.00031419,0.00005735,0.00006238,0.00023653,0.0 0001339,0.00003569,-0.00007338,-0.00001280,-0.00005853,-0.00000507,0.0 0012203,0.00009675,-0.00003564,0.00000011,-0.00000633,0.00017381,-0.00 009160,-0.00000679,-0.00025119,-0.00001035,0.00001455,0.00002985,0.000 00844,0.00000884,0.00000095,0.00000947,-0.00002757,-0.00003979,0.00001 263,0.00001203,0.00002382,-0.00811595,-0.05103436,-0.03837605,-0.03576 368,-0.00631042,0.03117806,0.04189123,0.03799903,0.00277117,-0.1419693 5,-0.02257825,0.07565177,0.44400245,-0.00116629,0.00016896,-0.00480955 ,0.00038071,0.00001451,-0.00016692,0.00011574,-0.00000155,0.00021064,- 0.00000621,-0.00003609,-0.00002035,-0.00004733,0.00001101,0.00001503,0 .00001845,0.00002280,0.00009905,0.00003094,0.00024131,-0.00002929,-0.0 0008211,-0.00001297,0.00000077,-0.00000749,-0.00002030,-0.00000502,0.0 0000453,0.00000938,-0.00001991,0.00000138,0.00001643,-0.00000676,-0.00 001207,-0.00007943,-0.00004319,-0.00069017,-0.00053158,0.00048405,-0.0 0015974,0.00033182,-0.00003104,-0.00004163,-0.00003734,-0.00002599,-0. 00001668,-0.00003456,-0.00000349,0.00008087,0.00012808,-0.00002367,-0. 00020620,-0.00012993,0.00028876,0.00001479,-0.00007241,-0.00027100,-0. 00003058,0.00001722,-0.00000051,0.00001588,0.00000683,-0.00000535,-0.0 0002355,0.00000441,-0.00003330,0.00003866,-0.00001171,-0.00000683,-0.0 2736437,-0.02855270,-0.01283410,-0.00713595,-0.00537179,0.01171292,0.0 1629634,0.00355827,-0.02729071,0.00881205,-0.11722550,-0.07822349,0.21 951707,0.51715984,-0.00078658,-0.00446565,0.00121098,0.00000326,0.0006 8626,-0.00021953,0.00022490,-0.00004844,0.00022930,0.00005700,-0.00007 679,-0.00010754,-0.00014305,0.00007454,-0.00001292,0.00001068,0.000079 25,0.00028426,0.00002409,0.00026569,0.00006155,-0.00007370,-0.00004175 ,-0.00003405,0.00001489,0.00000055,0.00000676,-0.00000573,0.00000272,- 0.00001295,-0.00000875,-0.00000214,-0.00000787,0.00000991,-0.00003390, -0.00006672,0.00083642,0.00064270,-0.00045915,0.00013131,-0.00034882,- 0.00000297,0.00008043,0.00005001,0.00003671,0.00003268,0.00005360,0.00 000525,-0.00005590,-0.00005328,-0.00003892,0.00000462,0.00008574,-0.00 024124,-0.00014913,0.00009970,0.00017728,0.00001356,-0.00002748,-0.000 02273,-0.00000054,-0.00000108,0.00000867,0.00002949,0.00000343,0.00004 614,0.00000641,-0.00001392,-0.00004179,-0.00935877,0.01794796,0.046796 21,0.02967074,0.01120599,-0.03485000,-0.02448441,-0.05697945,-0.029491 61,0.11499593,-0.03656840,-0.26504211,-0.14478382,0.18333404,0.5618083 9,-0.00799201,-0.01459752,-0.00680598,-0.00057892,0.00018235,0.0004222 5,-0.00002622,-0.00000122,-0.00015374,-0.00002671,0.00003345,0.0001874 0,0.00015500,-0.00006483,0.00013476,-0.00015596,0.00003220,-0.00020415 ,-0.00017413,-0.00044040,0.00035375,0.00002785,0.00001399,-0.00002403, -0.00001520,0.00000334,0.00002818,0.00000472,-0.00000384,0.00000519,-0 .00000632,-0.00001482,-0.00000244,0.00003976,-0.00010386,-0.00008498,- 0.00026126,-0.00004297,0.00009219,-0.00023092,0.00007306,-0.00012229,0 .00000058,-0.00005871,0.00002273,0.00001421,0.00009750,0.00002333,-0.0 0012982,-0.00006205,-0.00009881,-0.00005165,-0.00016604,-0.00045330,-0 .00076211,0.00029660,-0.00001590,0.00001108,-0.00001377,-0.00003596,-0 .00001223,0.00000995,0.00001154,-0.00002282,0.00001283,0.00002075,0.00 004597,-0.00002405,-0.00005161,-0.11204014,-0.05728453,-0.00142444,0.0 3861363,0.01631730,-0.02288202,-0.02981170,-0.02969076,-0.00654805,-0. 01829687,0.01681309,0.05644735,-0.21553485,-0.12378944,0.05005080,0.44 983986,-0.01097696,-0.01291567,0.00029553,-0.00047990,-0.00003742,0.00 060234,-0.00052400,-0.00008138,-0.00028009,-0.00011329,-0.00002870,-0. 00008405,0.00011120,-0.00000092,0.00000840,-0.00014475,-0.00016550,-0. 00018863,0.00001449,-0.00057086,-0.00011050,0.00010464,0.00009643,0.00 002964,0.00001523,0.00001930,0.00000096,0.00001307,0.00000726,0.000005 16,-0.00000538,-0.00000161,-0.00001238,0.00003187,-0.00000238,0.000067 63,0.00163346,-0.00021237,-0.00047874,0.00000026,-0.00020869,-0.000065 98,0.00015037,0.00003237,0.00010515,0.00012854,-0.00001502,0.00002839, 0.00017495,0.00028686,-0.00020471,0.00040537,-0.00019684,0.00019185,0. 00009836,0.00054311,-0.00012197,0.00000516,-0.00004690,-0.00000857,0.0 0005111,0.00002543,0.00000838,0.00004298,0.00001743,0.00002694,0.00006 156,0.00002685,-0.00006051,-0.07750551,-0.21047445,-0.08105272,0.03654 290,0.00352759,-0.05669993,-0.03062422,-0.04314401,-0.00386626,-0.0060 3566,0.04027363,0.04863194,-0.09190741,-0.16744446,-0.00282985,0.18579 696,0.46081729,-0.00313351,0.00340845,0.00930222,0.00082850,0.00027235 ,-0.00044364,0.00011599,0.00014112,-0.00021084,-0.00001847,0.00002912, 0.00005828,0.00006012,-0.00010058,-0.00016935,-0.00012601,-0.00030993, -0.00035997,-0.00013932,0.00011012,0.00011560,0.00030503,0.00008848,0. 00011095,0.00005806,0.00002107,-0.00005505,0.00002779,0.00000457,-0.00 000006,-0.00000170,-0.00000048,-0.00000991,0.00002267,0.00008646,0.000 19612,0.00095305,0.00104720,-0.00076883,0.00026788,-0.00048538,0.00024 127,0.00011220,0.00013342,-0.00004856,0.00005738,-0.00005483,0.0000421 5,0.00007425,0.00000412,0.00004122,0.00007811,-0.00009045,-0.00005625, -0.00047187,0.00014971,-0.00015516,0.00003198,-0.00003472,0.00004134,0 .00002560,-0.00001029,0.00000584,0.00007262,-0.00002046,0.00002637,-0. 00005738,0.00005877,0.00002482,-0.02830915,-0.11166026,-0.16524235,0.0 0265288,-0.02875690,-0.03019916,-0.00712619,-0.00371503,-0.00258960,0. 02836383,0.01746928,-0.00827339,0.09014144,0.04030563,-0.13670696,-0.1 9079067,0.15268168,0.59894108,-0.00122549,0.00034148,-0.00156563,-0.00 027611,-0.00065415,0.00002576,-0.00006427,-0.00016625,0.00020591,-0.00 005488,-0.00009617,-0.00031122,-0.00010342,0.00013015,-0.00002454,0.00 000551,0.00000785,0.00028852,-0.00039507,-0.00021689,0.00019010,-0.000 09806,-0.00008114,-0.00004372,0.00001558,0.00000199,-0.00000692,0.0000 0085,0.00002120,-0.00002447,-0.00000234,0.00002083,-0.00002345,0.00004 255,0.00009123,-0.00001123,-0.00022421,-0.00031015,0.00012784,-0.00013 596,0.00011405,-0.00002484,-0.00001192,-0.00005098,0.00001632,0.000011 31,0.00001376,-0.00000618,-0.00002537,0.00003163,-0.00000661,-0.000009 26,-0.00002090,0.00004973,0.00010794,-0.00015081,0.00003584,-0.0000009 5,-0.00000379,-0.00000215,0.00000561,0.00000056,-0.00000074,-0.0000058 7,0.00000297,-0.00001176,0.00000469,-0.00000390,-0.00001076,0.00793119 ,-0.00069817,-0.00957384,0.00243065,-0.00455721,0.00058713,-0.00072553 ,-0.00031078,-0.00062070,0.00005629,-0.00582678,0.00287809,-0.00596554 ,0.00623240,0.02185623,-0.10020476,0.01705333,0.10825457,0.10021114,0. 00169176,-0.00085693,-0.00106841,-0.00039726,-0.00001571,-0.00018694,0 .00035052,-0.00017672,0.00039092,0.00009684,-0.00011696,-0.00000890,-0 .00011861,0.00003630,-0.00006553,-0.00011751,-0.00000845,0.00011926,-0 .00035753,0.00022187,0.00048604,0.00006489,-0.00001219,-0.00002559,0.0 0004735,-0.00000029,-0.00002242,0.00002082,0.00002078,-0.00002551,-0.0 0001006,0.00000477,-0.00001648,0.00001449,-0.00005172,-0.00008158,0.00 009032,0.00015613,0.00003374,0.00000599,-0.00007489,0.00003546,0.00000 692,-0.00001892,0.00000134,0.00001809,0.00001361,-0.00000490,-0.000025 40,-0.00004710,0.00000169,0.00008850,0.00008664,-0.00006270,-0.0000638 8,-0.00003469,0.00010520,0.00001465,-0.00001021,0.00001232,-0.00000279 ,-0.00000314,0.00000388,0.00000560,-0.00000268,0.00000681,-0.00001382, -0.00001684,-0.00000778,0.01119942,-0.00223282,-0.02064234,-0.00474191 ,-0.00148931,-0.00398220,-0.00029581,-0.00091664,0.00029279,-0.0054645 8,0.00096792,-0.00078629,-0.00813764,0.00823823,0.01621834,0.01698369, -0.06496297,-0.05911806,-0.01357350,0.06219915,0.00008812,0.00106583,- 0.00122971,0.00052614,0.00094308,-0.00030654,0.00034695,0.00009236,0.0 0020589,-0.00000865,-0.00003727,-0.00005587,-0.00014221,0.00003216,-0. 00014875,0.00014851,0.00005493,0.00010113,0.00036952,0.00042858,-0.000 15294,-0.00020357,-0.00008122,0.00002376,-0.00001177,-0.00001406,0.000 00030,-0.00001027,-0.00000398,-0.00000600,0.00000046,-0.00000092,-0.00 001097,-0.00002131,-0.00005020,-0.00000983,-0.00022721,-0.00025640,0.0 0020355,-0.00009483,0.00011617,-0.00005722,-0.00000250,-0.00003587,0.0 0000735,0.00000596,0.00000783,-0.00001154,-0.00001663,0.00007937,-0.00 000835,-0.00014663,-0.00004514,0.00014902,0.00015825,-0.00012758,-0.00 010913,-0.00001077,0.00000126,-0.00001096,0.00000957,0.00000173,-0.000 00401,-0.00000858,0.00000686,-0.00001011,0.00001465,0.00000136,-0.0000 0179,0.00618913,-0.00321756,-0.01149838,-0.00009796,-0.00404210,0.0014 3803,-0.00054572,0.00032237,0.00031041,0.00301881,-0.00030668,0.002546 52,0.00340095,-0.00349617,-0.00462509,0.10912549,-0.05984813,-0.268058 49,-0.12081181,0.06697641,0.28241201,0.00066779,-0.00030781,-0.0005850 1,-0.00007036,0.00001895,0.00000378,-0.00000782,0.00000523,0.00000400, 0.00000455,0.00000805,0.00001677,0.00000989,-0.00000083,0.00002351,-0. 00000274,0.00003148,0.00000707,0.00003832,-0.00000379,0.00005207,-0.00 001717,-0.00000995,-0.00001046,-0.00001583,-0.00000374,0.00001555,-0.0 0000317,-0.00000356,0.00000436,0.00000139,0.00000149,0.00000293,-0.000 00126,-0.00000490,-0.00002019,-0.00001542,-0.00006218,0.00004490,-0.00 001285,0.00004874,-0.00003501,-0.00000870,0.00000186,-0.00000156,-0.00 002184,0.00000337,-0.00000445,0.00000363,0.00000232,0.00001005,-0.0000 7215,-0.00000073,0.00001194,0.00002903,-0.00004634,-0.00001205,-0.0000 1361,0.00000725,-0.00001556,-0.00000252,-0.00000025,-0.00000334,-0.000 00664,0.00000455,-0.00000209,0.00001530,-0.00000261,-0.00000423,-0.000 24643,-0.00464769,0.00405101,-0.00081879,0.00031737,0.00053478,0.00200 783,-0.00174787,0.00465461,0.00836969,0.01190754,0.00801564,-0.0784720 6,-0.07773909,-0.04095048,-0.00413588,-0.01907595,-0.01418650,-0.00106 787,0.00219397,-0.00134167,0.07559093,0.00053061,0.00030387,-0.0008186 3,-0.00013516,-0.00000462,0.00004364,-0.00002479,0.00003184,0.00000371 ,0.00002528,0.00001285,-0.00000616,-0.00001150,0.00002673,0.00003155,0 .00001454,0.00002014,0.00003011,0.00003605,-0.00005368,0.00001576,-0.0 0000641,-0.00001041,-0.00000888,-0.00000691,0.00000094,0.00001119,-0.0 0000837,-0.00000544,0.00000884,-0.00000325,-0.00001488,0.00001493,-0.0 0001107,-0.00002065,-0.00002992,-0.00013209,-0.00010342,0.00010170,-0. 00003685,0.00007288,-0.00001795,-0.00001610,-0.00001259,0.00000019,-0. 00000678,0.00000462,0.00000174,-0.00000854,-0.00000989,-0.00000136,-0. 00000247,-0.00000570,-0.00000181,0.00000766,-0.00001727,0.00000887,-0. 00000205,0.00000487,-0.00000530,-0.00000439,0.00000098,-0.00000245,-0. 00001001,-0.00000031,-0.00000696,0.00000780,-0.00000508,-0.00000157,-0 .00521454,0.00162293,0.00004550,0.00026875,0.00008610,0.00071618,-0.00 138851,0.00357623,-0.00260893,-0.00287728,-0.00169204,-0.00221243,-0.0 7755337,-0.21647800,-0.12219947,-0.00439371,-0.00979286,-0.01040398,0. 00191578,-0.00086431,0.00143299,0.08704071,0.22513501,0.00024461,0.000 18579,0.00038907,-0.00001060,-0.00001375,-0.00000217,-0.00000389,-0.00 000966,-0.00000334,-0.00000999,-0.00000021,-0.00000153,-0.00000033,-0. 00000648,-0.00001077,-0.00000139,-0.00000966,-0.00001682,-0.00000363,- 0.00001362,0.00001513,0.00000423,0.00000416,0.00000220,0.00000223,0.00 000260,0.00000032,0.00000326,0.00000319,-0.00000086,0.00000366,0.00000 550,-0.00000234,0.00000226,0.00001391,0.00000650,0.00005467,0.00001266 ,-0.00004564,0.00001464,-0.00001118,-0.00001580,0.00000219,0.00000874, -0.00000283,-0.00000734,-0.00000162,-0.00000064,0.00000540,-0.00001084 ,0.00001628,-0.00003265,0.00000709,0.00000325,0.00002050,-0.00003087,- 0.00000283,-0.00000652,0.00000195,-0.00000724,-0.00000113,-0.00000139, -0.00000148,0.00000060,0.00000281,0.00000317,0.00000336,0.00000384,0.0 0000062,0.00375996,-0.00003896,0.00193050,0.00055405,0.00067003,-0.000 68977,0.00514142,-0.00205668,-0.00240882,-0.01071363,-0.02208565,-0.01 028018,-0.04071005,-0.12236797,-0.13576081,0.00410046,0.00927614,0.009 31466,-0.00179599,0.00108965,-0.00018580,0.04153829,0.13440011,0.13860 366,-0.00027365,0.00036728,-0.00027641,-0.00001704,-0.00004788,0.00001 611,-0.00003616,0.00000195,-0.00000992,-0.00000693,0.00000766,0.000000 71,0.00000648,-0.00000097,0.00000406,0.00000845,-0.00000378,-0.0000118 0,0.00000836,-0.00003631,-0.00001677,0.00000442,0.00000314,0.00000046, -0.00000445,0.00000111,0.00000287,-0.00000038,0.00000005,0.00000416,0. 00000304,0.00000047,0.00000208,-0.00000043,0.00000382,-0.00000157,-0.0 0012738,-0.00010364,0.00006358,-0.00003480,0.00005694,-0.00003458,-0.0 0001621,-0.00000402,-0.00000599,-0.00001601,0.00000103,-0.00000327,0.0 0000231,-0.00002201,0.00001037,-0.00001987,-0.00000332,-0.00000154,0.0 0003195,-0.00003676,0.00002228,-0.00001014,0.00000871,-0.00000391,-0.0 0000538,0.00000057,-0.00000045,-0.00000823,0.00000271,-0.00000268,0.00 000583,0.00000374,0.00000041,0.00010862,0.00084604,-0.00046471,0.00355 087,-0.00369766,0.00042221,-0.00362915,-0.00433330,0.00463801,-0.21082 985,-0.12462056,0.07602774,-0.00644015,-0.00867922,0.00288268,0.002950 39,-0.00117191,0.00432885,-0.00038589,-0.00041101,0.00001092,-0.001101 46,0.00193947,-0.00128892,0.21774388,0.00051578,-0.00032063,0.00013585 ,-0.00007254,0.00000711,-0.00000033,0.00001343,0.00001381,0.00001428,0 .00000528,0.00000208,-0.00000728,-0.00001064,0.00000551,0.00000528,-0. 00000199,0.00000427,0.00001556,0.00002066,-0.00000037,0.00003459,-0.00 000032,-0.00000275,-0.00000309,0.00000077,0.00000282,0.00000423,-0.000 00127,0.00000038,0.00000305,0.00000012,-0.00000327,0.00000542,-0.00000 581,-0.00000379,-0.00001337,0.00008316,0.00007821,-0.00003633,0.000028 81,-0.00002079,0.00001976,0.00000648,0.00001040,-0.00000373,-0.0000008 1,-0.00000232,0.00000039,0.00000001,-0.00000437,0.00000221,0.00000104, 0.00001247,-0.00000149,-0.00000774,-0.00000075,-0.00000511,0.00000238, 0.00000132,0.00000058,-0.00000241,0.00000070,-0.00000071,0.00000077,-0 .00000226,0.00000089,0.00000519,-0.00000183,-0.00000073,0.00068671,-0. 00061346,-0.00047636,-0.00342363,-0.00073008,-0.00532130,-0.01939494,- 0.00890007,0.00986886,-0.12446797,-0.13690863,0.04375042,0.00607849,0. 00789394,-0.00304779,-0.00140245,0.00314667,-0.00334747,0.00031485,0.0 0019856,-0.00018983,0.00154765,-0.00092123,0.00163995,0.13835134,0.138 25756,-0.00039467,0.00009224,-0.00029436,0.00007069,0.00002111,-0.0000 3533,0.00002218,-0.00001174,0.00003021,0.00000248,-0.00000880,-0.00000 092,-0.00000757,-0.00000066,0.00000089,0.00000483,0.00000894,0.0000167 8,-0.00001143,0.00004427,-0.00001238,-0.00001398,-0.00000357,-0.000000 55,-0.00000062,-0.00000340,-0.00000214,0.00000091,0.00000102,-0.000004 53,-0.00000010,0.00000428,-0.00000447,0.00000531,-0.00000691,-0.000003 32,-0.00007138,-0.00005924,0.00006047,-0.00002755,0.00002411,-0.000010 72,-0.00000528,-0.00000605,-0.00000333,-0.00000235,-0.00000150,-0.0000 0138,0.00000358,0.00000525,-0.00000124,-0.00000901,-0.00000524,0.00001 648,0.00000797,-0.00000988,-0.00001854,-0.00000298,0.00000194,0.000001 22,0.00000168,0.00000029,0.00000057,-0.00000155,0.00000124,-0.00000216 ,0.00000028,0.00000295,-0.00000053,-0.00037665,-0.00041756,-0.00101599 ,0.00074211,-0.00490320,0.00036609,-0.01370998,-0.00977692,0.01001537, 0.07582771,0.04372264,-0.08526334,0.02156589,0.01666119,-0.00419793,0. 00398902,-0.00377976,-0.00283642,0.00098482,0.00078702,-0.00032862,-0. 00179336,0.00112211,-0.00004513,-0.08502426,-0.04492050,0.08344487,0.0 0054546,0.00063103,0.00066403,-0.00047369,-0.00016037,0.00011788,-0.00 002811,0.00002140,0.00001238,0.00002636,0.00001855,-0.00002318,-0.0000 3024,0.00002251,0.00001781,0.00003261,0.00003885,0.00004926,0.00005429 ,-0.00005954,0.00005092,-0.00002145,-0.00001472,0.00000122,-0.00000012 ,0.00000859,0.00001455,-0.00000497,-0.00000401,0.00000486,0.00000149,- 0.00000463,0.00000790,-0.00000736,-0.00000408,0.00000021,-0.00004275,- 0.00010281,0.00003213,-0.00002218,0.00006350,-0.00002616,-0.00000886,- 0.00000884,-0.00000180,-0.00001768,0.00000597,-0.00000927,-0.00001039, -0.00000870,-0.00000758,-0.00003184,-0.00000765,-0.00001346,0.00002497 ,-0.00000948,0.00003843,-0.00001271,0.00001677,0.00000200,-0.00000431, 0.00000256,0.00000151,-0.00000831,0.00000387,-0.00000322,0.00001051,0. 00000324,0.00000335,-0.00015436,-0.00541738,0.00291231,-0.00699774,0.0 0655490,0.02162396,-0.10493240,0.01998006,0.11323304,0.00833313,-0.002 78866,-0.00997524,0.00276698,-0.00427127,0.00056867,-0.00062903,-0.000 37684,-0.00065741,-0.00048653,0.00054640,-0.00029947,0.00028149,-0.000 26217,-0.00046084,-0.00112312,0.00203688,-0.00112941,0.10401877,-0.000 11833,0.00067686,0.00049994,-0.00015573,-0.00018793,0.00003495,-0.0000 2300,0.00003201,0.00001075,0.00001652,0.00002050,0.00003078,0.00001161 ,-0.00001621,0.00001136,0.00001219,0.00002717,-0.00000818,0.00003632,- 0.00000136,0.00004396,-0.00001111,-0.00000771,-0.00000301,-0.00000468, -0.00000185,0.00000646,-0.00000340,-0.00000446,0.00000160,0.00000156,0 .00000109,0.00000907,-0.00001799,-0.00000553,0.00001088,-0.00006876,-0 .00008857,0.00000081,-0.00001644,0.00001051,-0.00004494,-0.00001216,-0 .00000493,0.00000808,0.00000174,-0.00000257,0.00000033,0.00000109,0.00 001137,0.00000015,-0.00000344,-0.00000331,0.00001679,-0.00001618,-0.00 000554,-0.00001515,0.00000319,-0.00000359,-0.00000327,-0.00000003,0.00 000008,-0.00000182,-0.00000595,0.00000338,0.00000415,-0.00000111,-0.00 000286,0.00000156,-0.00539061,0.00111657,-0.00024600,-0.00832145,0.007 80934,0.01615677,0.01978329,-0.06708172,-0.06198073,0.01244802,-0.0013 5742,-0.02183623,-0.00459744,-0.00105819,-0.00400620,-0.00045558,-0.00 114351,0.00020979,0.00052918,-0.00037036,0.00034394,0.00050485,-0.0001 2034,-0.00112619,0.00163314,-0.00065995,0.00172199,-0.01801927,0.06328 998,-0.00043204,-0.00077981,-0.00005119,0.00010902,0.00010271,-0.00000 310,0.00003693,-0.00002696,-0.00000287,-0.00000744,-0.00001554,-0.0000 2192,-0.00000919,0.00001255,-0.00000473,-0.00000331,-0.00001574,0.0000 0799,-0.00003142,0.00003875,-0.00004458,-0.00000039,0.00000139,0.00000 256,0.00000189,-0.00000213,-0.00000719,0.00000195,0.00000184,-0.000004 41,-0.00000391,-0.00000175,-0.00001013,0.00001562,-0.00000347,-0.00000 319,0.00009468,0.00010443,-0.00003616,0.00001515,-0.00004247,0.0000423 1,0.00001842,0.00000412,-0.00000040,0.00000962,0.00000450,0.00000089,- 0.00000011,0.00000846,-0.00000362,0.00001007,0.00000503,-0.00000380,-0 .00000768,0.00001754,-0.00001271,0.00000222,-0.00000559,0.00000084,0.0 0000456,-0.00000104,0.00000107,0.00000953,-0.00000317,-0.00000073,-0.0 0000334,0.00000196,-0.00000262,0.00347128,-0.00029475,0.00241150,0.003 52817,-0.00328635,-0.00512660,0.11286624,-0.06176676,-0.25977635,0.008 51167,-0.00220533,-0.01055657,0.00009357,-0.00453629,0.00162885,-0.000 54747,0.00031773,0.00032437,-0.00036500,0.00036597,-0.00031642,0.00049 003,-0.00005464,-0.00054018,-0.00162171,0.00123263,-0.00026458,-0.1247 9472,0.06916466,0.27270225,-0.00166676,0.00217328,0.00083865,0.0002564 4,-0.00015586,-0.00007666,-0.00001173,-0.00002612,-0.00006155,-0.00002 200,0.00001240,0.00003621,0.00004141,-0.00003330,-0.00002561,0.0000114 5,-0.00001809,-0.00006794,-0.00006380,0.00002315,-0.00008176,0.0000117 9,0.00000106,0.00000909,0.00000688,-0.00000193,-0.00001857,0.00000227, -0.00000045,-0.00000571,-0.00000166,0.00000513,-0.00001126,0.00001607, 0.00003390,0.00002919,-0.00025707,-0.00043561,0.00017868,-0.00019970,0 .00009137,-0.00014089,-0.00004524,-0.00007659,0.00003293,0.00001793,0. 00001895,-0.00000536,-0.00004585,0.00000736,-0.00000733,0.00004430,0.0 0000040,-0.00001675,0.00008695,-0.00001514,0.00006325,0.00000257,-0.00 000214,0.00000627,0.00000256,-0.00000217,0.00000080,-0.00001180,0.0000 1179,-0.00000105,-0.00002468,0.00001240,0.00001132,0.00929468,0.011477 87,0.00564444,-0.07768494,-0.07450026,-0.03811189,-0.00277738,-0.01893 747,-0.01318984,-0.00009443,-0.00471386,0.00429883,-0.00090182,0.00037 920,0.00043222,0.00144193,-0.00186259,0.00474799,0.00048564,0.00055244 ,0.00061622,-0.00044241,0.00043875,-0.00040223,-0.00027340,-0.00080917 ,-0.00064261,-0.00103201,0.00221687,-0.00150914,0.07406628,-0.00013536 ,-0.00052981,0.00148802,-0.00002593,-0.00029746,-0.00015600,0.00001455 ,0.00002073,0.00003335,0.00001948,0.00000557,-0.00002662,-0.00001856,0 .00001444,0.00001219,0.00006047,0.00000167,0.00000578,-0.00004876,-0.0 0004321,-0.00009048,-0.00000224,-0.00002201,-0.00000593,0.00000975,0.0 0000234,-0.00001278,-0.00000175,-0.00000426,-0.00000320,-0.00000249,-0 .00000157,-0.00000349,-0.00000167,0.00002228,0.00003343,0.00019210,0.0 0020705,-0.00015022,0.00009009,-0.00006267,0.00004231,0.00000129,0.000 01549,0.00000050,0.00002545,-0.00000630,0.00001439,0.00000116,-0.00004 154,0.00005952,0.00012219,0.00008761,0.00003349,-0.00009248,-0.0000608 3,-0.00008686,0.00001530,-0.00001568,-0.00000130,-0.00000128,-0.000008 58,-0.00000540,0.00000993,-0.00000850,0.00000178,-0.00002439,-0.000007 09,-0.00000326,-0.00079700,-0.00210023,-0.00474639,-0.07505227,-0.2261 7651,-0.12139114,-0.00429972,-0.00810819,-0.00952869,-0.00458688,0.002 05545,-0.00006985,0.00029704,0.00004180,0.00066041,-0.00158601,0.00294 835,-0.00196170,-0.00029820,0.00007948,-0.00007500,0.00039743,-0.00043 912,0.00029771,-0.00002701,-0.00045910,-0.00041274,0.00179609,-0.00073 454,0.00144814,0.08412531,0.23482640,-0.00140853,-0.00176963,-0.001873 38,0.00034889,0.00021003,-0.00008719,0.00005818,-0.00000654,0.00006545 ,-0.00002192,-0.00000559,-0.00001685,-0.00000522,0.00000851,0.00003371 ,-0.00002425,-0.00002939,0.00001094,-0.00000925,0.00008022,0.00001670, -0.00000505,0.00000356,-0.00000354,-0.00001014,-0.00000224,0.00000295, -0.00000088,0.00000515,0.00000392,0.00000016,-0.00000421,-0.00000054,0 .00000581,-0.00004499,-0.00007985,-0.00002512,-0.00002855,0.00017271,- 0.00007711,0.00001156,-0.00003747,0.00000929,0.00001483,-0.00004202,-0 .00003170,-0.00000091,-0.00001038,0.00002878,0.00002206,-0.00003025,-0 .00008475,-0.00005131,0.00003322,0.00003380,0.00000577,-0.00002290,-0. 00001176,0.00001380,-0.00000589,-0.00000277,0.00001060,0.00000262,-0.0 0000938,0.00000428,0.00000364,0.00004060,0.00002392,-0.00000576,-0.008 74395,-0.02113517,-0.01081445,-0.03859253,-0.12012389,-0.13022622,0.00 428686,0.00936741,0.01005396,0.00412334,-0.00041486,0.00168393,0.00031 944,0.00065580,-0.00043674,0.00517473,-0.00194574,-0.00260827,-0.00049 991,-0.00118132,-0.00043369,-0.00044753,0.00030854,-0.00022989,0.00026 267,0.00052686,0.00028566,-0.00184336,0.00114311,-0.00041204,0.0378516 2,0.13386743,0.13408783,-0.06154051,-0.00761574,-0.01626917,0.00747704 ,-0.00144463,0.00103289,-0.00120873,0.00181472,0.00118977,0.00038551,- 0.00089128,-0.00014536,-0.00021914,0.00018045,0.00020680,0.00040230,-0 .00091973,0.00028811,0.00038143,0.00006080,-0.00140923,0.00031802,-0.0 0004310,-0.00022152,-0.00004380,-0.00001174,-0.00004660,0.00008962,-0. 00000024,0.00000576,0.00002236,0.00001863,0.00028976,-0.00057700,0.001 02998,0.00183792,0.00172818,0.01895529,0.00536784,-0.00110652,-0.00002 792,0.00076590,0.00094640,0.00045945,-0.00116426,-0.00067294,0.0005740 8,-0.00036070,0.00020673,0.00020499,-0.00165789,-0.00432188,-0.0000448 6,0.00043613,-0.00010793,0.00059171,0.00033260,-0.00034042,0.00024143, -0.00027354,-0.00011710,0.00023074,0.00010749,-0.00017244,-0.00005779, 0.00002499,0.00076303,0.00077517,0.00021365,0.00423332,-0.01093906,-0. 00515138,0.00036585,0.00046739,0.00075957,0.00000941,-0.00015736,-0.00 076648,-0.00000154,-0.00021423,-0.00008807,-0.00075122,-0.00017380,-0. 00070962,-0.00076270,-0.00113715,0.00253566,0.00010299,-0.00021831,-0. 00000552,-0.00031330,0.00000305,-0.00003366,0.00000251,-0.00008116,0.0 0001598,0.00003164,0.00011373,-0.00005140,-0.00068278,-0.00007460,-0.0 0029560,0.51927529,0.01035240,-0.19752445,-0.05454506,-0.00199692,-0.0 0540628,-0.00219924,0.00133705,-0.00094611,-0.00086988,-0.00038216,0.0 0129768,-0.00022179,0.00009853,-0.00019882,-0.00015633,0.00057990,0.00 026070,-0.00039805,-0.00116930,0.00065885,-0.00184595,-0.00031627,-0.0 0019163,0.00018866,0.00007863,-0.00002806,-0.00033566,-0.00015026,-0.0 0003999,-0.00003880,-0.00010766,-0.00007522,-0.00044024,0.00016886,-0. 00141774,-0.00196378,0.00228787,-0.00898472,-0.00335960,-0.00010247,-0 .00222581,-0.00005800,-0.00040465,0.00042951,0.00022133,-0.00002269,-0 .00064575,0.00038473,0.00080269,0.00005975,0.00082467,0.00128745,0.001 10088,-0.00167357,-0.00004058,-0.00013450,-0.00031987,0.00015707,-0.00 008305,0.00024524,0.00010696,-0.00010922,-0.00004249,0.00026426,-0.000 03642,-0.00001489,0.00004828,-0.00052772,0.00012536,-0.00161961,-0.007 92800,-0.00872861,-0.00017071,-0.00090611,-0.00098636,-0.00019588,-0.0 0007772,-0.00030229,-0.00026792,-0.00025479,0.00003338,-0.00017451,-0. 00099950,-0.00087609,-0.00274301,-0.00063760,0.00308259,0.00018145,0.0 0004964,-0.00016039,-0.00036857,-0.00032447,0.00014698,-0.00007897,-0. 00012924,0.00004881,-0.00017772,-0.00016562,0.00026262,0.00097914,-0.0 0055822,-0.00052282,-0.07403530,0.47653735,-0.00907222,-0.07117776,-0. 06604352,0.00068582,-0.01374363,0.00034071,0.00057130,-0.00049054,0.00 074644,0.00023131,0.00035245,0.00076909,0.00055118,-0.00066818,-0.0001 5681,0.00093038,0.00033768,-0.00107091,-0.00285366,0.00058777,-0.00156 885,-0.00011631,-0.00042650,-0.00001866,0.00016007,0.00010998,-0.00034 022,-0.00005193,-0.00007941,-0.00005576,-0.00005410,0.00003848,-0.0000 6222,-0.00013764,0.00034183,0.00018520,-0.00069325,0.00793386,0.003856 92,0.00117350,0.00099303,-0.00052472,-0.00036080,-0.00017075,-0.000426 54,-0.00025703,-0.00004266,0.00012661,0.00022225,-0.00020250,-0.000574 89,-0.00194899,0.00008289,-0.00003234,-0.00002375,0.00002762,0.0002145 2,-0.00012610,0.00007742,-0.00010069,-0.00003687,-0.00001728,0.0000813 2,-0.00009458,-0.00002354,-0.00010939,-0.00038813,-0.00034856,0.000511 04,0.00072795,-0.00307939,0.00232277,0.00083271,-0.00027265,-0.0019793 3,-0.00012680,0.00108024,0.00131321,0.00025708,0.00005636,-0.00017127, -0.00024407,0.00025066,0.00005919,-0.00038308,-0.00038003,0.00033807,0 .00018912,0.00020076,0.00016107,-0.00007024,0.00000544,0.00000885,0.00 006719,0.00015146,0.00009260,-0.00011299,-0.00009468,-0.00000046,-0.00 088127,0.00029517,0.00111464,0.22293303,0.13627644,0.23708504,0.015494 50,0.03079275,0.02363837,-0.00249551,-0.00791112,-0.00080572,0.0030738 2,-0.00190787,0.00081350,-0.00245146,0.00246112,0.00109247,0.00083347, -0.00092076,-0.00018398,0.00031940,0.00098382,-0.00097343,-0.00206503, 0.00103838,-0.00196871,-0.00057692,-0.00005364,0.00033685,0.00009268,0 .00005171,-0.00040312,-0.00021157,0.00018262,0.00010666,-0.00003088,-0 .00010562,-0.00061512,0.00203439,-0.00301609,-0.00650118,-0.00078119,- 0.00312640,-0.00323624,0.00049922,0.00012256,-0.00068105,-0.00041521,- 0.00033787,0.00096406,0.00071402,-0.00005983,0.00015546,-0.00039280,0. 00022765,0.00051850,0.00136065,0.00008868,0.00000094,0.00006963,-0.000 27928,-0.00014072,0.00011687,-0.00018566,0.00010314,0.00010369,-0.0001 7137,-0.00007915,0.00014871,0.00004305,0.00002008,-0.00061702,-0.00036 410,-0.00014948,-0.00087573,-0.00558323,-0.00541575,-0.00132815,-0.001 14468,-0.00055254,-0.00080824,-0.00054736,-0.00035795,-0.00043694,-0.0 0022771,0.00038518,-0.00013601,-0.00060279,-0.00087909,-0.00298894,-0. 00106195,0.00178529,0.00033051,-0.00003244,0.00003794,-0.00027841,-0.0 0031838,0.00011967,-0.00005966,-0.00014264,0.00003880,-0.00008950,-0.0 0025550,0.00035688,0.00221815,-0.00013332,-0.00030616,-0.19481856,0.07 114628,-0.04144855,0.72113533,0.01393744,-0.04478916,-0.00803474,0.001 68309,0.00480223,0.00059054,-0.00000001,0.00068244,0.00071192,-0.00021 536,-0.00034530,-0.00070451,-0.00053722,0.00048622,0.00062728,-0.00038 149,-0.00048466,0.00069479,0.00094645,-0.00071620,0.00081962,0.0001969 4,0.00026271,-0.00007350,-0.00010276,0.00008890,0.00027004,0.00002595, 0.00011491,0.00015660,0.00019415,0.00003162,0.00031214,-0.00063984,0.0 0006398,-0.00105325,0.00050230,-0.00256215,-0.00122875,-0.00103728,0.0 0033018,0.00048342,0.00035707,0.00044858,-0.00029311,-0.00030185,0.000 02049,-0.00022734,-0.00004655,0.00012329,0.00016118,-0.00012209,-0.000 25309,0.00014504,0.00009819,-0.00011894,-0.00002323,-0.00003427,0.0001 1510,-0.00005929,-0.00011434,0.00014856,-0.00005117,-0.00018853,0.0000 1053,0.00002948,0.00102568,0.00054109,-0.00030849,0.00072664,0.0043455 8,0.00222032,0.00055892,0.00061218,0.00075802,-0.00020877,0.00008670,0 .00060401,0.00035027,0.00043813,0.00008917,0.00059305,0.00045417,0.000 15946,0.00107533,-0.00006164,-0.00179926,-0.00016461,-0.00003044,0.000 05258,0.00024215,0.00027000,-0.00003211,0.00012601,0.00019417,-0.00002 781,0.00022660,0.00014450,-0.00028837,-0.00137372,-0.00062700,0.001175 35,0.10088087,-0.14967455,0.01678995,-0.07565152,0.50397741,0.01639498 ,0.00096839,0.00463000,-0.00107257,-0.00365154,-0.00053854,0.00181996, -0.00149295,0.00009757,-0.00111273,0.00119376,0.00031689,0.00027067,-0 .00034433,-0.00004391,0.00001162,0.00065121,-0.00025641,-0.00075556,0. 00023914,-0.00069999,-0.00030770,-0.00000084,0.00010785,0.00000906,0.0 0005859,-0.00008773,-0.00013637,0.00010663,0.00013305,0.00002292,-0.00 006047,-0.00019774,0.00020412,-0.00218756,-0.00463541,-0.00147074,-0.0 0280977,0.00134040,-0.00030294,0.00047269,-0.00010101,0.00003969,-0.00 048239,-0.00003869,-0.00004707,0.00007502,-0.00007234,-0.00009691,-0.0 0042490,0.00014169,0.00089259,0.00001174,0.00005471,-0.00004489,-0.000 02096,0.00007821,0.00007498,-0.00000535,0.00008911,-0.00000568,0.00000 316,0.00007513,-0.00001951,0.00002268,-0.00000077,-0.00046940,-0.00003 834,0.00022652,-0.00032330,-0.00118971,-0.00197003,0.00011851,0.000741 00,0.00004053,-0.00057318,-0.00032276,0.00002537,-0.00007483,0.0001336 4,0.00030285,0.00015236,-0.00018565,-0.00058635,-0.00123422,-0.0008400 5,0.00025534,0.00007980,-0.00011747,0.00000632,-0.00007666,-0.00008676 ,0.00004224,0.00001018,-0.00002518,0.00000777,0.00004968,-0.00004549,0 .00006472,0.00071531,0.00102868,-0.00008916,-0.02674690,-0.00057737,-0 .07725133,0.24934511,0.08950518,0.39283617,-0.00411745,-0.00099002,-0. 00361442,0.00033099,0.00116137,-0.00015323,-0.00024437,0.00018504,-0.0 0017628,0.00029461,-0.00035762,-0.00012570,-0.00008398,0.00009606,0.00 005964,-0.00005395,-0.00016065,0.00009293,0.00026870,-0.00017681,0.000 41509,0.00009484,-0.00002244,-0.00007361,-0.00001342,0.00000636,0.0000 6720,0.00004053,-0.00001433,-0.00000200,0.00000145,0.00000810,0.000105 79,-0.00037334,0.00032567,0.00091137,0.00043088,0.00185801,0.00079410, 0.00006749,0.00003081,0.00003498,0.00006771,0.00005066,-0.00012105,-0. 00011298,0.00005082,-0.00003462,0.00005154,0.00001078,-0.00022120,-0.0 0063421,-0.00002996,0.00000730,-0.00000114,0.00006125,0.00005896,-0.00 005383,0.00005503,-0.00004642,-0.00003205,0.00003211,0.00000687,-0.000 03806,-0.00001508,-0.00000872,0.00010863,-0.00000848,-0.00000741,-0.00 002980,0.00104023,0.00084587,0.00017581,0.00011098,0.00009353,0.000038 13,0.00007180,0.00008546,0.00010588,0.00006733,-0.00002342,0.00010969, 0.00008877,0.00013460,0.00047043,0.00011731,-0.00042333,-0.00007376,0. 00001214,-0.00001667,0.00005330,0.00007213,-0.00002066,0.00001985,0.00 004361,-0.00001255,0.00002210,0.00005806,-0.00008782,-0.00027978,-0.00 002586,0.00014973,0.00458788,0.03543569,0.01156075,-0.10707885,0.02116 106,-0.01575472,0.29649594,0.00232304,0.01425877,0.00509243,-0.0006787 3,-0.00320245,-0.00065773,0.00033170,-0.00041151,-0.00096243,0.0005107 4,-0.00022859,0.00027878,0.00020351,-0.00020572,-0.00047780,0.00035472 ,0.00019042,-0.00039923,-0.00063913,0.00038744,-0.00071522,-0.00009683 ,-0.00019856,0.00006661,0.00008885,-0.00007722,-0.00019807,0.00002887, -0.00010625,-0.00016892,-0.00015507,0.00000178,-0.00020778,-0.00029971 ,0.00043957,0.00192188,-0.00076098,-0.00161498,-0.00076247,0.00021920, -0.00036793,0.00005809,-0.00013870,-0.00013107,0.00032926,0.00029707,- 0.00010044,0.00013530,-0.00001961,-0.00001156,0.00025339,0.00108042,0. 00017190,-0.00006812,-0.00005323,0.00001047,-0.00013225,0.00010266,-0. 00013024,0.00007726,0.00010203,-0.00010151,-0.00000873,0.00018411,-0.0 0001668,-0.00000600,-0.00045367,-0.00022742,-0.00006148,0.00004538,-0. 00251367,-0.00142771,-0.00030672,-0.00058829,-0.00044884,0.00015378,0. 00003080,-0.00027633,-0.00021566,-0.00026647,-0.00005264,-0.00032349,- 0.00017037,-0.00006534,-0.00069103,0.00006013,0.00117658,0.00011847,0. 00008298,-0.00000028,-0.00014874,-0.00017350,0.00001695,-0.00008737,-0 .00011328,0.00003375,-0.00014778,-0.00009001,0.00018064,0.00061288,0.0 0010908,-0.00048573,0.02135466,-0.05969985,-0.02067877,-0.00230755,-0. 16582470,-0.04929974,-0.09289623,0.40238944,-0.00264927,0.00492735,0.0 0290186,-0.00016217,-0.00029942,0.00006905,-0.00014550,0.00027362,-0.0 0033169,0.00028726,-0.00011250,0.00002726,-0.00000135,-0.00003699,-0.0 0009897,0.00008949,-0.00001114,-0.00005963,-0.00004495,0.00006006,-0.0 0007684,0.00001327,-0.00005500,-0.00000470,0.00002707,-0.00002814,-0.0 0003868,0.00000991,-0.00004987,-0.00005844,-0.00003333,0.00001650,-0.0 0000700,-0.00033411,0.00016906,0.00088173,0.00006503,0.00018401,-0.000 18471,0.00010094,-0.00014187,0.00001934,-0.00000954,-0.00001674,0.0001 3220,0.00009884,-0.00000594,0.00004439,0.00000983,0.00003943,0.0000218 5,0.00012576,0.00005160,-0.00004677,-0.00002362,0.00002590,-0.00004560 ,0.00001500,-0.00003757,0.00000603,0.00003260,-0.00003450,-0.00001363, 0.00005705,-0.00001107,-0.00001054,-0.00008740,-0.00008524,-0.00006525 ,0.00019827,-0.00111598,-0.00017692,-0.00022259,-0.00060710,-0.0002304 1,0.00025369,0.00010340,-0.00010825,-0.00009201,-0.00016612,-0.0001137 5,-0.00020757,-0.00003207,0.00006827,-0.00001123,0.00011882,0.00051001 ,0.00003239,0.00002642,0.00000289,-0.00006143,-0.00003698,-0.00000174, -0.00003647,-0.00002834,0.00000163,-0.00007918,-0.00004737,0.00006996, 0.00015087,-0.00014934,-0.00027945,0.00493630,-0.01325295,0.01005865,- 0.02678228,-0.03560911,-0.09375393,0.08590246,0.09930912,0.16402158,0. 00110635,0.00438047,0.00089999,-0.00024078,-0.00112133,-0.00013987,0.0 0008686,-0.00011628,-0.00026296,0.00013267,-0.00006545,0.00011255,0.00 005276,-0.00006407,-0.00014660,0.00010679,0.00007345,-0.00011437,-0.00 019039,0.00011918,-0.00025987,-0.00003443,-0.00004669,0.00002209,0.000 02758,-0.00001943,-0.00006081,0.00000908,-0.00002696,-0.00004746,-0.00 003191,0.00000971,-0.00007611,-0.00000772,0.00012218,0.00049831,-0.000 25621,-0.00064706,-0.00018421,0.00002134,-0.00004982,-0.00002816,-0.00 006204,-0.00006409,0.00005721,0.00006071,-0.00003405,0.00003366,0.0000 0086,-0.00002588,0.00008264,0.00032574,0.00005565,-0.00001627,-0.00000 651,-0.00000996,-0.00002208,0.00003118,-0.00004003,0.00002816,0.000028 32,-0.00002705,0.00000664,0.00003527,0.00000877,0.00000279,-0.00014665 ,-0.00002333,0.00003184,-0.00005621,-0.00058135,-0.00036238,-0.0001139 4,-0.00010652,-0.00004635,0.00003887,0.00000871,-0.00014670,-0.0001146 5,-0.00010617,-0.00003455,-0.00011955,-0.00005123,0.00000538,-0.000152 90,0.00005650,0.00033267,0.00004334,0.00002636,0.00000493,-0.00003758, -0.00005533,0.00000979,-0.00002362,-0.00005383,0.00001269,-0.00002877, -0.00006430,0.00010051,0.00027458,0.00009626,-0.00016829,0.00341238,-0 .00691447,-0.00313294,0.00977965,0.02331495,0.01765528,-0.14817170,0.0 5075264,-0.02460455,0.51414395,0.00100589,-0.00400157,-0.00208778,0.00 018278,0.00065280,0.00012665,-0.00004242,0.00006969,0.00031469,-0.0001 6692,0.00006733,-0.00010536,-0.00005655,0.00005427,0.00013641,-0.00007 637,-0.00004300,0.00010537,0.00015131,-0.00012666,0.00016367,0.0000215 1,0.00003769,-0.00002282,-0.00002407,0.00002619,0.00005377,-0.00000925 ,0.00003549,0.00005516,0.00004725,0.00000195,0.00006852,0.00008181,-0. 00013669,-0.00058247,0.00007925,0.00004991,0.00022264,-0.00009602,0.00 007080,0.00004755,0.00005506,0.00005901,-0.00009978,-0.00009198,0.0000 0698,-0.00003004,0.00001663,-0.00002386,-0.00002836,-0.00017431,-0.000 02127,0.00001009,0.00001897,-0.00001675,0.00002892,-0.00001446,0.00003 657,-0.00001972,-0.00003336,0.00003265,-0.00000156,-0.00004408,-0.0000 0599,-0.00000194,0.00013456,0.00004640,-0.00001938,-0.00001208,0.00102 778,0.00053981,-0.00005620,-0.00001126,-0.00000929,-0.00006732,0.00005 728,0.00014176,0.00005900,0.00005547,0.00000423,0.00009451,0.00006802, 0.00006210,0.00024496,0.00001138,-0.00034020,-0.00002959,-0.00000253,0 .00001176,0.00004825,0.00006516,0.00000210,0.00003778,0.00004526,-0.00 000658,0.00002662,-0.00000253,-0.00004014,-0.00011104,-0.00014601,0.00 019771,-0.00415096,0.00413456,-0.00214455,0.02683239,-0.05336124,-0.00 788696,0.03270702,-0.10375267,0.00036912,0.07378659,0.47611285,-0.0002 1836,-0.00067862,0.00188232,0.00001061,0.00040218,0.00006836,0.0000654 2,-0.00000032,-0.00012302,0.00001855,0.00000222,0.00002158,0.00002297, 0.00000139,-0.00003914,-0.00005674,-0.00000150,-0.00001695,-0.00003156 ,0.00004256,0.00005947,-0.00000854,0.00002811,0.00001846,-0.00001010,0 .00000314,0.00000156,-0.00000078,-0.00000590,0.00000002,-0.00002164,-0 .00003013,-0.00005427,-0.00000992,-0.00013489,0.00009361,0.00000770,-0 .00028583,-0.00032235,0.00001747,-0.00003133,-0.00000490,0.00000308,0. 00001553,0.00003509,0.00002904,-0.00000746,0.00000150,-0.00002112,0.00 003139,0.00004055,0.00007273,-0.00002304,0.00000589,-0.00000184,-0.000 00641,-0.00001967,0.00000383,-0.00000346,0.00000509,0.00000353,-0.0000 0181,-0.00000554,0.00000830,0.00000135,0.00000818,0.00001589,-0.000004 86,-0.00000678,0.00013901,-0.00037805,-0.00026274,0.00007092,0.0000698 5,0.00000734,0.00000459,-0.00002840,-0.00000526,0.00000288,0.00000739, 0.00000535,-0.00001380,-0.00001992,-0.00006024,-0.00012035,-0.00003321 ,0.00006986,0.00000314,-0.00003174,-0.00000110,-0.00000815,-0.00001649 ,0.00000261,-0.00000354,-0.00000088,0.00000022,0.00000896,0.00001812,- 0.00001247,-0.00003816,0.00002089,-0.00001071,-0.00205728,-0.00337699, 0.00070127,0.01953924,-0.01016618,0.00370111,-0.03289643,0.01071801,-0 .07776777,-0.01821603,-0.01696379,0.58662102,-0.00039601,-0.00040214,- 0.00034887,0.00003598,0.00014818,0.00001571,-0.00003614,0.00002885,0.0 0001700,0.00000454,-0.00001492,-0.00001070,-0.00001473,0.00001162,0.00 001935,-0.00001414,-0.00001389,0.00001795,0.00002756,-0.00001952,0.000 03902,0.00000913,0.00000664,-0.00000583,-0.00000250,0.00000362,0.00000 914,0.00000213,0.00000264,0.00000398,0.00000729,0.00000157,0.00001124, 0.00000733,-0.00000875,-0.00002168,0.00005932,0.00019319,0.00008954,-0 .00000549,0.00002711,-0.00000917,0.00001248,0.00000031,-0.00001842,-0. 00001854,0.00001083,-0.00000737,0.00000098,-0.00000220,-0.00002494,-0. 00008202,-0.00000656,0.00000105,0.00000019,0.00000354,0.00000832,-0.00 000756,0.00000683,-0.00000501,-0.00000360,0.00000455,0.00000136,-0.000 01212,0.00000272,-0.00000019,0.00002231,0.00001264,0.00000585,0.000003 58,0.00009754,0.00008283,0.00002268,0.00002521,0.00001252,-0.00000181, 0.00000017,0.00001536,0.00001620,0.00001513,0.00000168,0.00001417,0.00 000789,0.00000408,0.00003725,0.00000263,-0.00005225,-0.00000568,-0.000 00267,-0.00000195,0.00000696,0.00000769,-0.00000216,0.00000230,0.00000 534,-0.00000111,0.00000641,0.00001100,-0.00001413,-0.00004405,-0.00000 770,0.00002208,0.00015297,0.00193874,0.00096444,-0.00712400,-0.0003212 2,-0.00407823,0.00177242,0.03750288,0.01730047,-0.08864542,-0.04078587 ,-0.02077935,0.56673999,0.00021531,0.00005413,0.00008851,-0.00001278,- 0.00004988,0.00000530,0.00002078,-0.00001484,-0.00002742,0.00000021,0. 00000180,0.00000866,0.00000397,-0.00000396,-0.00001080,0.00000326,0.00 000511,-0.00000676,-0.00001834,0.00001017,-0.00001371,-0.00000410,0.00 000052,0.00000304,0.00000049,0.00000019,-0.00000340,-0.00000025,-0.000 00012,-0.00000173,-0.00000155,-0.00000213,-0.00001011,0.00000674,-0.00 001628,0.00001599,-0.00002478,-0.00010231,-0.00003048,-0.00000924,0.00 000335,-0.00000361,-0.00000136,-0.00000775,0.00000173,0.00000474,0.000 00156,0.00000219,-0.00000031,-0.00000581,0.00001030,0.00003314,0.00000 205,0.00000233,-0.00000103,-0.00000398,-0.00000347,0.00000263,-0.00000 403,0.00000255,0.00000193,-0.00000215,-0.00000027,0.00000004,0.0000021 5,0.00000019,-0.00000591,0.00000435,0.00000575,0.00000562,-0.00003177, -0.00002654,-0.00000370,-0.00001558,-0.00000518,0.,-0.00000479,-0.0000 0672,-0.00000611,-0.00000309,0.00000515,-0.00000533,0.00000227,-0.0000 0605,-0.00001744,-0.00000740,0.00002102,0.00000404,-0.00000031,0.00000 148,-0.00000277,-0.00000412,0.00000051,-0.00000153,-0.00000157,0.00000 035,-0.00000299,-0.00000378,0.00000371,0.00001421,0.00000378,-0.000010 80,-0.00022765,-0.00089071,-0.00053748,0.00398285,-0.00003402,0.002301 31,0.00384751,-0.03638614,-0.01526027,-0.03053606,-0.15261605,-0.04844 118,-0.01770294,0.50678561,-0.00015225,-0.00024612,-0.00010310,0.00002 740,0.00005241,-0.00000433,-0.00001447,0.00000934,0.00002956,-0.000003 76,-0.00000420,-0.00001270,-0.00000721,0.00000779,0.00001346,-0.000001 71,-0.00000762,0.00000894,0.00001247,-0.00001124,0.00001405,0.00000370 ,0.00000288,-0.00000070,-0.00000074,-0.00000031,0.00000361,-0.00000024 ,0.00000104,0.00000047,0.00000293,0.00000381,0.00001022,-0.00000169,0. 00001959,-0.00002393,0.00002348,0.00006865,0.00000997,-0.00000026,-0.0 0000164,0.00000394,0.00000030,0.00000419,-0.00000973,-0.00000675,0.000 00129,-0.00000355,0.00000245,0.00000280,-0.00000964,-0.00003107,-0.000 00084,-0.00000575,0.00000279,0.00000344,0.00000575,-0.00000327,0.00000 574,-0.00000093,-0.00000175,0.00000242,0.00000117,-0.00000239,-0.00000 026,0.00000196,0.00001005,0.00000056,0.00000131,-0.00000171,0.00004702 ,0.00001686,0.00001343,0.00003678,0.00001480,-0.00001323,0.00000311,0. 00000944,0.00000482,0.00000141,-0.00000588,-0.00000128,0.00000433,-0.0 0000013,0.00002393,-0.00000226,-0.00002507,-0.00000230,-0.00000237,0.0 0000004,0.00000401,0.00000302,-0.00000039,0.00000211,0.00000050,0.0000 0124,0.00001101,0.00000296,-0.00000043,-0.00000820,-0.00000098,0.00002 967,-0.00003720,0.00070229,0.00030154,-0.00211108,-0.00012324,-0.00138 653,0.00184802,0.00393571,0.00451264,-0.01603545,-0.05430845,-0.119116 48,-0.00879254,-0.03810482,0.54507228,0.00002841,-0.00023843,-0.000069 98,0.00000975,0.00003902,0.00001073,0.00000045,0.00000075,0.00001215,- 0.00000916,0.00000649,-0.00000622,-0.00000210,0.00000257,0.00000570,-0 .00000298,-0.00000206,0.00000497,0.00000746,-0.00000657,0.00000939,0.0 0000094,0.00000077,-0.00000166,-0.00000203,0.00000146,0.00000276,-0.00 000101,0.00000185,0.00000369,0.00000240,-0.00000110,0.00000253,0.00000 168,-0.00000834,-0.00002648,0.00000133,-0.00000026,0.00000171,-0.00000 177,-0.00000186,0.00000895,0.00000261,0.00000707,-0.00000211,-0.000000 89,-0.00000158,0.00000133,0.00000050,-0.00000005,0.00000109,-0.0000049 3,-0.00000019,0.00000162,0.00000098,-0.00000107,-0.00000043,0.,0.00000 179,-0.00000206,-0.00000177,0.00000101,-0.00000162,0.00000071,-0.00000 291,-0.00000165,0.00000643,-0.00000183,-0.00000747,0.00000930,0.000038 81,0.00001762,-0.00000497,-0.00000343,-0.00000068,-0.00000140,0.000004 48,0.00000737,0.00000048,0.00000098,-0.00000032,0.00000291,0.00000272, 0.00000135,0.00000770,-0.00000102,-0.00001374,-0.00000144,-0.00000065, 0.00000104,0.00000225,0.00000371,0.00000108,0.00000244,0.00000264,-0.0 0000065,0.00000025,-0.00000210,-0.00000115,-0.00000421,-0.00000663,0.0 0000693,-0.00014009,0.00003238,-0.00004474,0.00089499,-0.00097074,-0.0 0029785,0.00090229,-0.00160156,-0.00077446,0.00485396,-0.00545015,0.00 150250,-0.18450604,0.12817687,-0.02003037,0.19851810,0.00011554,0.0004 9974,0.00024337,-0.00003141,-0.00011161,-0.00001293,0.00000424,-0.0000 0809,-0.00002846,0.00001596,-0.00000699,0.00001197,0.00000617,-0.00000 710,-0.00001721,0.00001151,0.00000782,-0.00001241,-0.00002081,0.000015 82,-0.00002943,-0.00000387,-0.00000490,0.00000386,0.00000367,-0.000003 24,-0.00000752,0.00000110,-0.00000365,-0.00000676,-0.00000422,0.000001 79,-0.00000817,-0.00000343,0.00001647,0.00005599,-0.00003313,-0.000089 53,-0.00004168,0.00000700,-0.00001202,-0.00000245,-0.00000801,-0.00000 657,0.00001257,0.00001124,-0.00000467,0.00000477,-0.00000168,0.0000001 8,0.00001193,0.00004789,0.00000537,-0.00000381,-0.00000196,-0.00000027 ,-0.00000492,0.00000427,-0.00000571,0.00000423,0.00000444,-0.00000402, 0.00000029,0.00000626,0.00000081,0.00000053,-0.00001858,-0.00000529,0. 00000117,-0.00000824,-0.00010665,-0.00005541,-0.00000240,-0.00000590,- 0.00000414,0.00000626,-0.00000526,-0.00002015,-0.00001102,-0.00000885, -0.00000110,-0.00001316,-0.00000800,-0.00000501,-0.00002834,0.00000225 ,0.00004482,0.00000523,0.00000195,-0.00000049,-0.00000554,-0.00000869, 0.00000024,-0.00000435,-0.00000755,0.00000151,-0.00000308,-0.00000292, 0.00000941,0.00002226,0.00001526,-0.00002358,0.00012059,-0.00093120,-0 .00032790,0.00191756,0.00161890,0.00153650,-0.00142546,-0.00764350,-0. 00477232,0.02119250,-0.01470412,0.00634858,0.12606745,-0.16603093,0.01 711869,-0.14110911,0.18104776,0.00007997,0.00010687,0.00005109,-0.0000 0764,-0.00003669,-0.00000532,0.00000589,-0.00000592,-0.00001018,0.0000 0625,-0.00000144,0.00000646,0.00000239,-0.00000210,-0.00000714,0.00000 409,0.00000344,-0.00000447,-0.00000855,0.00000633,-0.00000994,-0.00000 187,-0.00000206,0.00000086,0.00000017,-0.00000077,-0.00000229,0.000000 21,-0.00000156,-0.00000162,-0.00000253,-0.00000134,-0.00000452,-0.0000 0072,0.00000237,0.00001887,-0.00001424,-0.00004019,-0.00001545,0.00000 174,-0.00000303,0.00000233,-0.00000169,-0.00000042,0.00000356,0.000004 57,-0.00000250,0.00000305,-0.00000008,-0.00000105,0.00000609,0.0000177 4,0.00000086,0.00000047,-0.00000073,-0.00000071,-0.00000253,0.00000175 ,-0.00000167,0.00000084,0.00000106,-0.00000142,-0.00000050,0.00000286, -0.00000071,-0.00000080,-0.00000556,-0.00000138,-0.00000165,0.00000043 ,-0.00001619,-0.00001508,-0.00000607,-0.00001023,-0.00000599,0.0000015 0,-0.00000027,0.00000106,-0.00000236,-0.00000223,-0.00000024,-0.000002 41,-0.00000139,-0.00000111,-0.00000796,-0.00000049,0.00001080,0.000001 24,0.00000044,0.00000013,-0.00000132,-0.00000176,0.00000044,-0.0000004 5,-0.00000014,0.00000048,-0.00000281,-0.00000086,0.00000050,0.00000507 ,-0.00000007,-0.00000833,0.00000414,-0.00039192,-0.00021701,0.00102951 ,-0.00009649,0.00116226,-0.00069175,-0.00486860,-0.00165287,0.01370234 ,-0.00886578,0.00161780,-0.02099445,0.01830868,-0.04995818,0.02267167, -0.01836137,0.04994228,-0.00003821,0.00020209,0.00012063,-0.00000644,- 0.00004314,-0.00000773,0.00000033,0.00000240,-0.00001138,0.00001138,-0 .00000039,0.00000329,0.00000573,-0.00000305,-0.00000808,0.00000443,0.0 0000357,-0.00000574,-0.00000664,0.00001087,-0.00001504,-0.00000241,-0. 00000368,0.00000219,0.00000121,-0.00000302,-0.00000371,-0.00000053,-0. 00000353,-0.00000403,-0.00000648,-0.00000205,-0.00000267,-0.00001092,0 .00000551,0.00002844,-0.00000560,-0.00001457,-0.00001961,0.00000965,-0 .00001341,0.00000298,-0.00000447,0.00000017,0.00000528,0.00000507,-0.0 0000380,0.00000181,0.00000049,0.00000420,0.00000369,0.00001614,0.00000 204,-0.00000255,-0.00000230,0.00000358,-0.00000238,0.00000135,-0.00000 211,0.00000195,0.00000241,-0.00000192,0.00000079,0.00000481,-0.0000005 9,0.00000053,-0.00000987,-0.00000370,0.00000028,0.00000072,-0.00004626 ,-0.00002421,0.00000935,0.00000662,0.00000345,0.00000418,-0.00000707,- 0.00000151,0.00000236,0.00000053,0.00000023,-0.00000109,-0.00000455,-0 .00000352,-0.00000976,-0.00000250,0.00001093,-0.00000034,-0.00000061,- 0.00000192,-0.00000287,-0.00000265,-0.00000153,-0.00000269,-0.00000079 ,-0.00000019,-0.00000186,0.00000602,-0.00000355,-0.00000444,0.00000800 ,-0.00000986,0.00018478,-0.00028664,-0.00003184,-0.00015547,0.00041159 ,0.00000448,0.00167208,0.00007259,-0.00022898,-0.00857668,-0.00279639, 0.00255015,-0.23712540,-0.08747890,0.07622374,-0.01888711,-0.00915026, 0.00776616,0.25722619,-0.00008133,-0.00005715,-0.00003393,0.00001064,0 .00001561,0.00000610,-0.00000958,0.00001272,-0.00000305,0.00000741,-0. 00000169,-0.00000576,0.00000112,0.00000123,-0.00000144,0.00000021,-0.0 0000169,0.00000147,0.00000634,0.00000015,0.00000031,0.00000035,-0.0000 0235,-0.00000080,-0.00000073,-0.00000124,0.00000021,-0.00000065,-0.000 00174,-0.00000009,-0.00000246,-0.00000158,0.00000214,-0.00001035,-0.00 000054,0.00001466,0.00000287,0.00001764,0.00000193,0.00000663,-0.00001 693,0.00001466,0.00000104,0.00000823,-0.00000054,0.00000054,-0.0000040 3,0.00000218,0.00000377,0.00000294,-0.00000150,0.00000016,0.00000226,- 0.00000040,-0.00000148,0.00000407,-0.00000141,0.00000030,0.00000079,-0 .00000062,-0.00000007,0.00000034,-0.00000047,0.00000453,-0.00000329,-0 .00000085,-0.00000034,-0.00000629,-0.00000831,0.00000584,0.00001407,0. 00001597,0.00001488,0.00001037,0.00000806,0.00000268,-0.00000348,0.000 00333,0.00000651,0.00000495,0.00000077,0.00000447,-0.00000023,-0.00000 013,0.00000790,-0.00000025,-0.00001227,-0.00000315,-0.00000134,-0.0000 0176,0.00000064,0.00000164,-0.00000144,-0.00000052,0.00000140,-0.00000 096,0.00000033,0.00000647,-0.00000643,-0.00001914,0.00000269,-0.000000 88,0.00012335,0.00009131,0.00004235,-0.00074770,-0.00059187,-0.0008407 2,0.00006517,0.00319825,0.00081875,-0.02636071,-0.01319978,0.01044664, -0.08532989,-0.08609872,0.03486614,0.01886012,0.00995954,-0.00852232,0 .09780531,0.09291143,-0.00000777,0.00003684,0.00001721,-0.00000404,-0. 00000331,0.00000264,-0.00000080,0.00000255,-0.00001395,0.00000645,-0.0 0000054,0.00000222,0.00000195,-0.00000088,-0.00000588,0.00000035,0.000 00112,-0.00000259,-0.00000260,0.00000023,-0.00000009,-0.00000085,0.000 00123,0.00000063,-0.00000022,0.00000006,-0.00000038,0.00000008,-0.0000 0146,-0.00000079,-0.00000301,-0.00000165,-0.00000323,-0.00000397,-0.00 000409,0.00001653,-0.00000033,0.00000092,-0.00000130,-0.00000197,0.000 00059,-0.00000619,0.00000111,-0.00000249,-0.00000183,-0.00000051,0.000 00207,-0.00000200,-0.00000082,-0.00000104,-0.00000102,-0.00000122,-0.0 0000207,0.00000202,0.00000027,-0.00000103,0.00000034,-0.00000021,-0.00 000031,0.00000044,-0.00000029,0.00000085,0.00000041,-0.00000239,0.0000 0198,0.00000241,0.00000118,0.00000124,0.00000708,-0.00000254,-0.000009 13,-0.00000313,-0.00000199,-0.00000857,-0.00000226,0.00000531,0.000001 01,-0.00000691,-0.00000213,-0.00000104,0.00000047,-0.00000183,0.000000 53,0.00000098,-0.00000323,0.00000319,0.00000785,0.00000079,-0.00000042 ,0.00000052,-0.00000070,-0.00000114,0.00000040,-0.00000035,-0.00000094 ,-0.00000010,-0.00000164,-0.00000277,0.00000165,0.00000350,0.00000052, -0.00000723,0.00003777,0.00002112,0.00004830,-0.00037560,-0.00002395,- 0.00022017,0.00009571,0.00175480,0.00036330,-0.01757204,-0.00774133,0. 00688330,0.07778413,0.03566339,-0.07986299,-0.00363504,-0.00224524,0.0 0030295,-0.08349946,-0.03604275,0.08268378,0.00003072,0.00019170,0.000 04468,-0.00001259,-0.00004245,-0.00000479,-0.00000231,-0.00000150,-0.0 0000683,0.00000432,-0.00000045,0.00000181,0.00000212,-0.00000273,-0.00 000497,0.00000501,0.00000232,-0.00000442,-0.00000487,0.00000167,-0.000 00899,-0.00000098,-0.00000117,0.00000128,0.00000175,-0.00000122,-0.000 00225,0.00000027,-0.00000123,-0.00000246,-0.00000183,0.00000134,-0.000 00074,-0.00000305,0.00000915,0.00001566,-0.00000942,-0.00001534,-0.000 00448,0.00000084,-0.00000181,-0.00000632,-0.00000376,-0.00000552,0.000 00211,0.00000202,0.00000104,-0.00000128,-0.00000135,-0.00000005,0.0000 0110,0.00001145,0.00000017,-0.00000028,0.00000026,-0.00000119,-0.00000 024,0.00000088,-0.00000190,0.00000167,0.00000081,-0.00000041,0.0000009 2,-0.00000033,0.00000174,0.00000206,-0.00000542,-0.00000144,0.00000604 ,-0.00000824,-0.00003389,-0.00001487,-0.00000906,-0.00000977,-0.000004 73,0.00000613,0.00000134,-0.00001398,-0.00000649,-0.00000562,-0.000000 24,-0.00000561,-0.00000159,0.00000234,-0.00000937,0.00000491,0.0000201 8,0.00000238,0.00000218,0.00000059,-0.00000231,-0.00000292,0.00000054, -0.00000137,-0.00000331,0.00000020,-0.00000265,-0.00000593,0.00000678, 0.00001966,0.00000234,-0.00000936,0.00011298,-0.00016516,-0.00004185,- 0.00011148,0.00042511,0.00013000,0.00039591,-0.00024257,0.00094705,-0. 00199627,0.00278724,-0.00930256,-0.05069796,0.00450468,-0.02539638,-0. 00234582,0.00385748,-0.02333257,0.00403232,-0.00572772,0.02758255,0.05 006688,-0.00003006,-0.00007377,-0.00006316,0.00000381,0.00002313,0.000 00224,-0.00001378,0.00000572,0.00001021,0.00000404,-0.00000309,-0.0000 0482,-0.00000306,0.00000355,0.00000343,0.00000036,-0.00000392,0.000003 74,0.00000838,-0.00000513,0.00000755,0.00000218,-0.00000004,-0.0000016 2,-0.00000048,0.,0.00000169,0.00000034,-0.00000038,0.00000034,0.000000 28,0.00000079,0.00000424,-0.00000269,0.00001119,0.00000122,0.00000072, 0.00001441,0.00000484,-0.00000003,0.00000218,0.00000231,0.00000217,0.0 0000178,-0.00000093,-0.00000045,-0.00000004,-0.00000069,-0.00000020,-0 .00000026,-0.00000008,-0.00000585,-0.00000150,0.00000083,0.00000095,-0 .00000103,0.00000016,-0.00000026,0.00000081,-0.00000096,-0.00000105,0. 00000080,-0.00000043,-0.00000067,-0.00000057,0.00000013,0.00000336,-0. 00000108,-0.00000173,0.00000200,0.00002304,0.00001436,-0.00001465,-0.0 0002142,-0.00000940,0.00000540,0.00000774,0.00000444,-0.00000147,-0.00 000277,-0.00000387,-0.00000136,0.00000257,0.00000704,0.00000788,0.0000 0616,0.00000050,-0.00000029,0.00000193,0.00000122,0.00000081,0.0000017 3,0.00000095,0.00000143,0.00000168,0.00000011,-0.00000303,-0.00000418, 0.00000088,0.00000376,-0.00000994,-0.00000341,0.00001856,0.00015616,0. 00011457,-0.00076467,-0.00063064,-0.00063204,-0.00075062,0.00311115,0. 00137674,-0.00282197,0.00592935,-0.03099774,0.00549560,-0.05930890,0.0 5627276,0.00085509,-0.00473617,0.02136291,0.00213530,-0.00340719,0.011 50106,-0.00415473,0.06256343,-0.00000779,0.00016879,-0.00002212,-0.000 00816,-0.00002521,-0.00000136,-0.00001839,0.00000528,0.00001012,0.0000 0208,-0.00000497,-0.00000588,-0.00000115,-0.00000046,0.00000385,0.0000 0503,-0.00000361,0.00000035,0.00000677,-0.00000037,-0.00000534,0.00000 268,-0.00000456,-0.00000180,0.00000272,-0.00000149,-0.00000126,0.00000 112,-0.00000001,-0.00000185,0.00000247,0.00000451,0.00000736,-0.000002 67,0.00002353,0.00001141,-0.00001217,-0.00000765,0.00000566,0.00000639 ,-0.00000002,-0.00000050,-0.00000234,-0.00000222,0.00001078,0.00000572 ,-0.00000077,0.00000270,-0.00000088,0.00000164,0.00000331,0.00001689,0 .00000036,0.00000306,-0.00000169,-0.00000033,-0.00000354,0.00000190,-0 .00000439,0.00000003,0.00000159,-0.00000245,-0.00000089,0.00000352,-0. 00000128,-0.00000312,-0.00000841,-0.00000467,-0.00000667,-0.00000419,- 0.00002102,0.00000790,-0.00001572,-0.00003337,-0.00001445,0.00001194,0 .00000378,-0.00000570,-0.00000390,-0.00000572,0.,-0.00000149,-0.000002 12,0.00000858,-0.00000468,0.00000871,0.00001683,0.00000109,0.00000634, -0.00000025,-0.00000270,-0.00000097,-0.00000054,-0.00000178,-0.0000009 3,-0.00000076,-0.00000844,-0.00000346,0.00000320,0.00001031,-0.0000014 3,-0.00001769,0.00016078,-0.00020492,0.00005465,-0.00056777,-0.0001265 9,-0.00020044,0.00039313,0.00070987,0.00172199,-0.00260168,0.00382085, -0.01884020,-0.02546788,0.05375701,-0.29263988,-0.00047230,0.00080445, -0.00155688,-0.00097903,0.00233355,-0.00997938,0.03017513,-0.05750870, 0.31977770,-0.00007752,-0.00073759,-0.00049709,0.00004325,0.00013934,0 .00004438,-0.00002714,0.00004499,0.00001524,-0.00000168,0.00000263,-0. 00001889,-0.00000876,0.00000916,0.00001436,-0.00001240,-0.00000858,0.0 0001850,0.00003416,-0.00001590,0.00002843,0.00000336,0.00000483,-0.000 00498,-0.00000519,0.00000142,0.00000881,-0.00000254,0.00000074,0.00000 640,0.00000315,-0.00000262,0.00001041,-0.00000620,-0.00002704,-0.00004 258,0.00003946,0.00009004,0.00006117,-0.00000948,-0.00000776,0.0000212 9,0.00001060,0.00001615,-0.00002324,-0.00001708,0.00000121,-0.00000450 ,0.00001065,0.00000045,-0.00001774,-0.00004985,-0.00000516,0.00000188, -0.00000095,0.00000785,0.00000515,-0.00000480,0.00000753,-0.00000352,- 0.00000511,0.00000612,0.00000080,-0.00000365,-0.00000250,-0.00000040,0 .00002205,0.00000654,-0.00000646,-0.00000819,0.00020895,0.00014875,0.0 0005910,0.00005608,0.00004572,-0.00000398,-0.00001444,0.00001942,0.000 02546,0.00003126,0.00000874,0.00003048,0.00001201,0.00000119,0.0000660 3,-0.00000238,-0.00009559,-0.00001201,-0.00000729,-0.00000399,0.000009 61,0.00001069,-0.00000603,0.00000222,0.00000711,-0.00000291,0.00001162 ,0.00002192,-0.00002288,-0.00009258,0.00000329,0.00002115,-0.00019414, 0.00148671,0.00018647,-0.00261683,-0.00668920,-0.00420457,-0.03299227, 0.00817360,0.00673237,-0.22361672,-0.09121201,0.07274255,-0.00341056,- 0.00381945,0.00166095,0.00033627,-0.00067415,-0.00013942,0.00116562,-0 .00047877,-0.00039343,-0.00001808,0.00034654,-0.00017843,0.25468345,0. 00000262,0.00033039,0.00043731,-0.00005348,-0.00002863,0.00000297,0.00 002091,-0.00000435,-0.00001511,-0.00001151,0.00002615,0.00000972,0.000 00988,-0.00000948,-0.00000727,0.00000202,0.00001018,-0.00001042,-0.000 01492,0.00001198,-0.00000693,-0.00000536,-0.00000043,0.00000433,0.0000 0074,-0.00000133,-0.00000393,-0.00000308,-0.00000151,-0.00000127,-0.00 000431,-0.00000246,-0.00000697,-0.00000351,-0.00001416,-0.00002295,-0. 00002267,-0.00001317,-0.00004538,0.00001375,-0.00000730,-0.00000977,-0 .00000879,-0.00000289,0.00001854,0.00001665,-0.00000137,0.00000431,-0. 00000789,0.00000659,0.00000614,0.00002274,-0.00000546,-0.00000327,0.00 000013,-0.00000213,-0.00000339,0.00000139,-0.00000295,0.00000161,0.000 00247,-0.00000379,-0.00000194,0.00000505,-0.00000041,-0.00000015,-0.00 001159,-0.00000722,-0.00000357,0.00001890,-0.00019008,-0.00009422,-0.0 0002267,-0.00004564,-0.00002770,0.00000156,0.00001033,-0.00000113,-0.0 0001161,-0.00001869,-0.00000595,-0.00001940,-0.00000737,-0.00000882,-0 .00004411,-0.00001192,0.00005436,0.00000687,-0.00000266,0.00000228,-0. 00000821,-0.00000609,0.00000172,-0.00000134,-0.00000067,0.00000071,-0. 00000519,-0.00000670,0.00000991,0.00004586,-0.00001958,0.00000418,0.00 005491,-0.00117170,0.00042963,0.00261434,0.00397555,0.00120399,0.02948 367,0.00299619,-0.00972354,-0.09668662,-0.09601676,0.04120972,-0.02299 643,-0.01156938,0.00947269,0.00056879,0.00048354,0.00043261,-0.0008178 0,-0.00385936,-0.00357176,0.00059985,0.00135129,-0.00017336,0.09373957 ,0.10603823,0.00018194,0.00000034,0.00000399,-0.00001998,-0.00002566,- 0.00001900,0.00001215,-0.00003204,0.00002380,-0.00002691,0.00000975,0. 00000911,0.00000042,-0.00000398,0.00000786,-0.00000220,0.00000465,-0.0 0000173,-0.00000389,-0.00000001,-0.00000168,-0.00000136,0.00000104,0.0 0000020,0.00000107,0.00000215,0.00000002,0.00000029,0.00000430,0.00000 262,0.00000863,0.00000586,0.00000019,0.00003985,0.00001102,-0.00006612 ,-0.00000886,-0.00001464,0.00000722,-0.00000563,0.00001320,-0.00000278 ,-0.00000107,-0.00000270,-0.00000114,-0.00000183,0.00000092,-0.0000008 2,-0.00000304,-0.00000238,-0.00000065,-0.00000072,0.00000030,-0.000000 55,0.00000170,-0.00000171,0.00000327,-0.00000020,0.00000115,0.00000025 ,-0.00000066,0.00000045,0.00000033,-0.00000228,0.00000079,-0.00000038, 0.00000118,0.00000230,-0.00000191,-0.00000197,-0.00000381,-0.00001983, 0.00001322,0.00003648,0.00001234,-0.00002253,-0.00000465,0.00000970,-0 .00000316,0.00000224,0.00000042,0.00000145,-0.00000359,-0.00000963,-0. 00001118,-0.00000575,-0.00001374,0.00000264,-0.00000097,0.00000039,0.0 0000242,-0.00000231,0.00000121,0.00000150,-0.00000267,0.00000220,0.000 00734,0.00000201,0.00000200,-0.00000399,0.00001661,0.00001645,-0.00019 166,-0.00018194,-0.00041780,0.00213645,0.00108402,0.00208228,-0.006367 05,-0.00448089,0.00411746,0.07453603,0.03912802,-0.08401906,-0.0158945 1,-0.00849670,0.00634913,0.00047300,0.00077632,0.00054313,-0.00140434, -0.00343772,-0.00097903,-0.00019895,0.00088678,0.00109582,-0.07782502, -0.04004416,0.08271659,-0.00010831,-0.00073742,-0.00000844,0.00003447, 0.00022606,0.00002873,-0.00003031,0.00000683,0.00004001,-0.00001759,-0 .00000765,-0.00001135,-0.00001694,0.00001529,0.00002595,-0.00002071,-0 .00001501,0.00002239,0.00003318,-0.00001868,0.00004934,0.00000757,0.00 001152,-0.00000384,-0.00000383,0.00000378,0.00001057,0.00000156,0.0000 0581,0.00000648,0.00001366,0.00000391,0.00000858,0.00003679,-0.0000034 1,-0.00006831,0.00003554,0.00005069,0.00000266,-0.00001073,0.00002150, -0.00000082,0.00001142,0.00000512,-0.00000290,-0.00000655,0.00000802,- 0.00000672,-0.00000360,0.00000333,-0.00000840,-0.00004019,-0.00001199, 0.00000850,0.00000238,-0.00000124,0.00000284,-0.00000438,0.00000465,-0 .00000357,-0.00000381,0.00000356,-0.00000149,-0.00000677,0.00000034,-0 .00000102,0.00002460,0.00000647,-0.00000805,0.00000376,0.00007861,0.00 004591,0.00002232,0.00001828,0.00000955,-0.00000733,-0.00000431,0.0000 2041,0.00001386,0.00001665,0.00000504,0.00001430,0.00000690,-0.0000043 9,0.00001889,-0.00000833,-0.00004682,-0.00000426,-0.00000443,-0.000000 83,0.00000592,0.00000489,-0.00000166,0.00000296,0.00000503,-0.00000045 ,0.00000701,0.00001007,-0.00001216,-0.00004919,-0.00001118,0.00001962, -0.00081146,0.00073236,0.00058524,0.00007917,-0.00376104,-0.00278186,- 0.01204516,0.01808487,-0.02799420,-0.05200673,-0.00014901,-0.01400987, -0.00005209,0.00015515,-0.00788613,0.00032565,0.00001298,0.00022893,0. 00023727,0.00087525,-0.00027088,0.00065518,-0.00091124,-0.00105509,0.0 0355754,-0.00570360,0.02636374,0.05925339,0.00027609,0.00067846,0.0001 9572,-0.00004842,-0.00023500,-0.00003060,0.00007646,-0.00005841,-0.000 07167,-0.00001300,0.00002369,0.00003544,0.00002070,-0.00002298,-0.0000 2984,0.00001156,0.00002654,-0.00002591,-0.00004634,0.00003095,-0.00006 021,-0.00001405,-0.00000709,0.00000684,0.00000200,-0.00000013,-0.00001 170,-0.00000172,0.00000015,-0.00000114,-0.00000491,-0.00000523,-0.0000 2649,0.00002111,-0.00006494,0.00001328,-0.00002861,-0.00004784,-0.0000 1600,0.00000731,-0.00000718,-0.00000608,-0.00000645,-0.00000947,0.0000 1035,0.00000787,-0.00000195,0.00000360,-0.00000219,-0.00000443,0.00000 562,0.00003109,0.00000724,-0.00000432,-0.00000187,-0.00000053,-0.00000 121,0.00000300,-0.00000376,0.00000366,0.00000308,-0.00000348,0.0000007 3,0.00000421,0.00000084,0.00000028,-0.00002039,-0.00000423,0.00000538, -0.00004309,-0.00007176,-0.00007662,0.00000440,0.00001337,0.00000374,- 0.00001062,-0.00001604,-0.00001318,-0.00000598,0.00000092,0.00000845,- 0.00000132,-0.00001258,-0.00001528,-0.00003758,-0.00001093,0.00002821, 0.00000438,-0.00000139,-0.00000204,-0.00000487,-0.00000775,0.00000022, -0.00000281,-0.00000528,0.00000103,-0.00000139,0.00000135,0.00000299,0 .00002017,0.00001615,-0.00001590,0.00050706,-0.00111512,-0.00086396,0. 00303815,0.00496634,0.00536601,0.01268664,-0.01639546,0.02152375,0.000 84912,-0.05509244,0.04221473,-0.00276736,0.00571716,-0.02891348,0.0004 8193,0.00096769,0.00084654,0.00015304,0.00125690,0.00088869,-0.0017221 0,-0.00460092,-0.00325196,-0.00091925,-0.00120877,0.01418953,-0.010079 29,0.06545898,-0.00001369,-0.00026183,-0.00020334,0.00000512,0.0000630 0,-0.00001459,-0.00001099,0.00000119,0.00002987,-0.00001263,-0.0000070 0,-0.00000773,-0.00000864,0.00000640,0.00001768,-0.00000174,-0.0000106 5,0.00001210,0.00002177,-0.00001752,0.00002187,0.00000700,-0.00000141, -0.00000434,0.00000027,0.00000129,0.00000504,0.00000197,0.00000454,0.0 0000286,0.00000545,0.00000485,0.00001455,0.00001048,0.00000870,-0.0000 3411,0.00000733,0.00004948,0.00002934,0.00000240,0.00001284,0.00000260 ,0.00000571,0.00000044,0.00000103,-0.00000267,0.00000469,-0.00000193,- 0.00000272,-0.00000193,-0.00000376,-0.00001835,-0.00000274,0.00000568, 0.00000193,-0.00000262,0.00000094,-0.00000122,0.00000101,-0.00000287,- 0.00000163,0.00000049,-0.00000150,-0.00000286,-0.00000149,-0.00000265, 0.00000825,-0.00000313,-0.00000692,-0.00003038,0.00009548,0.00004201,- 0.00002265,-0.00002399,-0.00001709,0.00000160,0.00001290,0.00000776,0. 00000136,-0.00000221,-0.00000124,0.00000692,0.00000501,0.00001704,0.00 002003,0.00001055,-0.00001817,-0.00000338,0.00000783,0.00000093,0.0000 0370,0.00000574,0.00000151,0.00000318,0.00000391,-0.00000085,-0.000004 76,-0.00000517,-0.00000003,0.00000900,-0.00001172,0.00001173,0.0001805 8,0.00069244,0.00004910,-0.00182934,-0.00362835,-0.00155308,-0.0075205 0,0.00713651,0.00241689,-0.01787310,0.04672322,-0.29581011,-0.00048876 ,0.00166906,-0.01437032,0.00039667,-0.00048286,0.00006945,-0.00046185, 0.00010626,0.00093820,-0.00057262,-0.00273714,0.00025621,0.00025856,0. 00157589,-0.01124766,0.02600820,-0.05012396,0.31810848,-0.00744291,-0. 02152447,-0.01053885,0.00198172,0.00375965,-0.00046751,0.00015048,0.00 095191,0.00134788,0.00047752,-0.00077892,-0.00024492,-0.00028452,0.000 24394,0.00036386,-0.00021898,-0.00049397,0.00026439,0.00071640,-0.0005 4319,0.00121298,0.00028015,0.00001638,-0.00016932,-0.00002026,0.000011 66,0.00019343,0.00009479,-0.00002141,-0.00001678,-0.00000192,0.0000268 2,0.00036631,-0.00278368,0.00259618,0.00393598,0.00061607,0.00088052,0 .00078843,-0.00035663,0.00000386,0.00053503,0.00038691,0.00024350,-0.0 0027416,-0.00021752,0.00011513,-0.00013908,0.00002376,0.00003175,-0.00 020599,-0.00049381,-0.00025068,0.00027891,-0.00005105,0.00015351,-0.00 002173,-0.00005526,0.00007988,-0.00007120,-0.00004794,0.00009310,-0.00 000320,-0.00005168,-0.00003894,-0.00001546,0.00051922,0.00019564,-0.00 022839,0.00064105,0.00270396,0.00259473,0.00075674,0.00034858,0.000580 38,0.00068167,0.00016359,0.00014310,0.00029696,0.00021702,-0.00020237, 0.00013760,0.00032218,0.00039410,0.00152501,0.00048919,-0.00093153,-0. 00021894,-0.00000381,-0.00002961,0.00013482,0.00018800,-0.00008279,-0. 00000039,0.00009505,-0.00004844,0.00004530,0.00016433,-0.00023264,-0.0 0145653,-0.00019210,-0.00006830,-0.05737354,0.02111916,-0.03396639,-0. 41786308,-0.06296694,-0.21470513,-0.00317156,-0.04013499,-0.03370604,- 0.00981150,0.00718744,0.00054711,0.00319466,-0.00107020,0.00067835,-0. 00000036,-0.00087588,-0.00031834,0.00026053,0.00093671,0.00026336,-0.0 0008002,0.00054258,0.00057105,0.00307665,-0.00073646,-0.00169441,0.000 72936,-0.00223707,0.00178738,0.48795638,-0.00636811,0.00055580,-0.0021 2295,0.00006706,0.00086804,0.00084824,-0.00103122,0.00122358,-0.002619 39,0.00123683,-0.00069576,-0.00006883,-0.00007251,-0.00000564,-0.00036 277,-0.00002489,-0.00006441,-0.00003645,0.00008742,0.00004524,0.000161 79,0.00006614,0.00000874,0.00000057,0.00000953,-0.00004000,0.00000189, 0.00003503,-0.00015147,-0.00010330,-0.00005297,0.00001569,-0.00004055, 0.00127918,-0.00226652,-0.00040310,-0.00013599,0.00062513,-0.00002298, 0.00027169,-0.00029155,0.00014600,0.00003266,0.00002704,-0.00004654,0. 00002506,-0.00001690,0.00003860,0.00005750,-0.00000143,-0.00001152,0.0 0011228,-0.00006721,0.00008925,-0.00001964,0.00008777,-0.00005602,0.00 001372,-0.00002872,0.00000456,0.00003580,-0.00002027,0.00000796,0.0000 6547,-0.00001353,0.00000790,-0.00008347,-0.00006834,0.00004310,0.00028 468,-0.00105184,0.00115241,0.00014519,-0.00058259,-0.00027725,0.000538 16,0.00032578,-0.00018534,-0.00009042,-0.00030061,-0.00033403,-0.00043 288,0.00001400,0.00042679,0.00069845,0.00085179,0.00046404,-0.00002218 ,0.00000495,-0.00001765,0.00000217,-0.00006289,-0.00000432,-0.00002241 ,-0.00005726,0.00001984,-0.00008967,0.00001655,0.00003353,-0.00005657, 0.00000865,-0.00000201,0.01690242,0.02474156,0.01115335,-0.04757820,-0 .12030529,-0.04396326,-0.04426825,-0.02553089,-0.04754011,-0.00773973, 0.00424818,-0.00020119,-0.00123499,0.00058397,-0.00090866,0.00033160,- 0.00017300,0.00017393,-0.00012651,-0.00021400,-0.00022931,-0.00025124, -0.00040136,-0.00023171,0.00030845,-0.00108492,0.00053507,0.00099111,- 0.00018360,-0.00092160,0.08122625,0.12104523,-0.00437758,-0.01071702,- 0.01185547,0.00109781,0.00220211,0.00045212,-0.00260929,0.00079258,-0. 00299149,0.00253512,-0.00229275,-0.00078439,-0.00060848,0.00066643,-0. 00036537,0.00020018,-0.00061924,0.00055595,0.00121414,-0.00059834,0.00 053976,0.00036641,-0.00011839,-0.00019681,0.00000253,-0.00009373,0.000 12601,0.00019799,-0.00023066,-0.00020799,-0.00005380,0.00012484,0.0002 6112,0.00103971,-0.00000942,0.00172102,0.00021501,0.00047714,0.0005819 4,-0.00024083,-0.00016679,0.00039518,0.00011889,0.00024875,-0.00017911 ,-0.00013160,-0.00001911,-0.00003139,0.00007383,0.00001205,-0.00009408 ,-0.00011873,0.00002998,0.00012986,0.00001025,0.00003464,-0.00001252,- 0.00000765,0.00001278,-0.00004846,-0.00002128,0.00004212,-0.00001177,- 0.00001235,-0.00002883,-0.00001834,0.00031782,0.00012947,-0.00021217,0 .00013536,0.00216424,0.00245262,-0.00002318,-0.00033729,-0.00003212,-0 .00010178,0.00008870,0.00008899,0.00003862,0.00008146,0.00002512,0.000 19453,0.00034549,0.00036693,0.00105698,0.00019775,-0.00058456,-0.00004 602,0.00017452,0.00002930,0.00005914,0.00015200,-0.00006467,0.00001576 ,0.00004308,0.00000317,-0.00000163,-0.00001300,-0.00001558,-0.00052827 ,-0.00029317,0.00014137,-0.03598241,0.01481258,0.00626836,-0.20496958, -0.05226036,-0.21984898,-0.03642707,-0.04594886,-0.01654580,-0.0061983 1,0.00839186,-0.00488400,0.00060290,-0.00085105,0.00109636,0.00024327, -0.00051847,-0.00025286,-0.00000796,0.00019347,-0.00018893,-0.00002204 ,0.00039022,0.00033724,0.00117033,-0.00100804,-0.00019663,0.00083163,- 0.00184169,0.00130439,0.28350491,0.08570893,0.23787208,0.00163456,0.00 232809,0.00344733,-0.00064117,0.00275133,0.00022713,-0.00007586,-0.000 03703,-0.00003290,0.00005504,-0.00011640,-0.00011809,-0.00006794,0.000 09821,0.00007587,-0.00024609,-0.00003097,0.00012787,0.00009046,-0.0000 8747,0.00082326,0.00007356,0.00007166,-0.00000377,-0.00001671,0.000009 39,0.00008674,0.00001499,0.00000536,0.00000469,0.00001643,0.00000502,0 .00003790,-0.00008853,0.00009946,0.00012136,-0.00033193,0.00050606,0.0 0069902,-0.00041672,0.00102145,0.00005739,0.00009172,-0.00026397,0.000 19114,0.00008994,0.00023089,-0.00014667,-0.00030908,-0.00010896,-0.000 01959,0.00020964,-0.00035671,0.00045685,-0.00001962,-0.00000707,0.0000 1913,0.00000655,-0.00002258,-0.00002427,0.00000776,-0.00001851,0.00000 191,-0.00003539,0.00002720,0.00003388,-0.00049070,0.00044414,0.0002085 2,-0.00020296,-0.00116107,-0.00052816,0.00008110,-0.00032149,-0.000474 96,0.00012272,0.00006665,0.00014543,0.00001357,-0.00002426,-0.00005486 ,-0.00005883,-0.00007613,-0.00008247,-0.00024709,-0.00008864,0.0003159 2,-0.00000243,-0.00003180,-0.00001210,-0.00004125,-0.00001998,0.000010 75,-0.00000906,0.00002483,-0.00000609,-0.00001743,-0.00001420,0.000007 78,-0.00013128,0.00016586,-0.00005099,-0.21891489,-0.05873042,-0.14612 964,-0.01249137,-0.01323046,-0.01130780,0.00102254,-0.00029932,0.00090 633,-0.00012335,0.00004358,0.00043590,0.00004701,-0.00002944,-0.000012 50,-0.00000219,-0.00000352,0.00000385,0.00000317,0.00001953,0.00000734 ,-0.00001126,0.00004107,0.00004639,0.00000700,-0.00003212,-0.00008763, 0.00012219,-0.00018867,0.00012962,-0.00268166,0.00487799,-0.00275331,0 .23396487,-0.01574203,-0.00769242,-0.01070873,0.00050857,-0.00078114,0 .00074105,0.00016707,-0.00003511,0.00012000,-0.00000397,-0.00000773,-0 .00003516,-0.00000686,0.00000032,0.00000273,0.00010268,-0.00004935,-0. 00002837,-0.00035828,0.00017477,-0.00038240,-0.00001567,-0.00003683,-0 .00002738,-0.00000204,0.00000150,-0.00004604,-0.00000777,-0.00000023,- 0.00000291,0.00000275,0.00000467,-0.00002128,0.00003170,-0.00012975,-0 .00019399,-0.00073867,0.00118737,0.00052426,0.00025744,0.00006783,-0.0 0004151,0.00040408,-0.00019055,0.00026165,0.00010653,0.00027676,-0.000 15434,-0.00026938,-0.00006781,-0.00017555,0.00003101,-0.00031746,0.000 28923,-0.00004552,0.00008715,-0.00001813,-0.00000925,0.00001476,-0.000 01156,0.00000086,0.00001473,-0.00001025,-0.00001405,-0.00001768,-0.000 01005,0.00019947,-0.00006846,-0.00030976,0.00115488,-0.00404358,-0.002 06231,0.00011388,-0.00018337,-0.00049106,-0.00008313,0.00014862,0.0001 1089,-0.00002447,-0.00008346,-0.00000606,-0.00026311,-0.00010928,-0.00 034516,-0.00094277,-0.00052405,0.00112880,0.00009591,-0.00004234,0.000 03416,-0.00014082,-0.00007918,0.00002706,0.00000427,-0.00000781,0.0000 3433,-0.00005346,-0.00002956,0.00004066,-0.00012867,0.00000366,0.00014 876,-0.06321741,-0.06547805,-0.06195870,0.01001533,0.01105644,0.011913 24,0.00014063,-0.00115743,-0.00012605,-0.00039329,0.00027816,0.0002895 0,-0.00002507,0.00004238,-0.00001687,-0.00001125,0.00000152,0.00000010 ,-0.00001351,-0.00005028,0.00001322,0.00001068,-0.00000631,-0.00001799 ,-0.00012108,0.00008892,0.00003298,0.00005878,0.00003197,0.00004361,0. 00676159,-0.00161766,0.00044903,0.06246339,0.06932537,-0.00468302,-0.0 0051321,-0.00589583,0.00075996,-0.00422485,-0.00036202,0.00001497,0.00 017932,0.00000050,0.00001205,0.00017211,0.00017983,0.00010480,-0.00017 267,-0.00012922,0.00042017,0.00003375,-0.00020572,-0.00031263,0.000124 94,-0.00107503,-0.00005414,-0.00014074,0.00001743,0.00003362,-0.000006 77,-0.00013488,-0.00001777,-0.00002154,-0.00001317,-0.00003251,-0.0000 0618,-0.00004252,0.00001038,-0.00000121,0.00012639,0.00037898,0.000856 69,-0.00076754,-0.00030580,-0.00064514,0.00071326,0.00018698,0.0004050 7,0.00002092,0.00004807,0.00004026,-0.00010418,-0.00013061,0.00023296, -0.00009266,0.00011574,-0.00000990,0.00019974,0.00004142,0.00002034,-0 .00003457,0.00000161,-0.00000764,-0.00003604,-0.00000803,0.00004154,-0 .00005843,0.00001464,-0.00001203,0.00004979,0.00068262,-0.00002084,-0. 00049954,0.00022002,0.00332740,0.00104220,-0.00011502,0.00029130,0.000 54701,-0.00012046,-0.00010710,-0.00015824,0.00000748,0.00006048,0.0000 5027,0.00017104,0.00012173,0.00021575,0.00073092,0.00028342,-0.0005612 5,-0.00001791,0.00009675,-0.00001800,0.00008413,0.00006300,-0.00002042 ,0.00001096,-0.00002527,0.00000171,0.00002319,0.00002955,-0.00002961,0 .00014428,-0.00017257,0.00001880,-0.14999797,-0.06002341,-0.11568645,- 0.00119052,-0.00120088,-0.00428553,0.00116314,-0.00032501,-0.00029566, 0.00021565,0.00058031,-0.00046880,-0.00001052,-0.00001968,0.00003222,0 .00000191,0.00000259,-0.00000999,0.00001171,0.00004758,0.00000577,0.00 001550,-0.00001074,-0.00002825,0.00025864,-0.00008161,-0.00000785,-0.0 0013507,0.00004846,-0.00006497,-0.00196911,-0.00030693,0.00487463,0.15 321650,0.06099637,0.12299016\\-0.00000563,-0.00002315,0.00000672,0.000 02008,-0.00002806,-0.00000655,-0.00000860,0.00000798,-0.00000666,-0.00 000506,0.00000883,0.00000442,0.00000666,-0.00001082,0.00000158,0.00000 233,-0.00000372,-0.00000890,-0.00000581,0.00000772,0.00000995,-0.00000 596,-0.00000012,0.00000474,-0.00000228,-0.00000197,0.00000223,0.000002 07,-0.00000250,0.00000171,0.00000305,-0.00000359,0.00000035,0.00000377 ,0.00000128,-0.00000228,0.00000258,0.00001538,-0.00000170,-0.00000362, -0.00000213,-0.00000234,-0.00000273,0.00000158,0.00000112,-0.00000072, -0.00000655,0.00000804,0.00000080,-0.00000509,0.00000058,-0.00000313,- 0.00001191,0.00000271,-0.00000371,0.,0.00000323,-0.00000489,0.00000062 ,0.00000357,-0.00000536,-0.00000417,0.00000231,-0.00000179,-0.00000609 ,0.00000051,-0.00000162,-0.00000381,0.00000442,0.00001363,0.00001994,0 .00001089,-0.00000548,-0.00000085,0.00000760,0.00000366,0.00001066,0.0 0000063,-0.00000662,-0.00000325,-0.00000605,-0.00000752,-0.00000085,0. 00000153,-0.00000136,0.00000134,-0.00000928,-0.00000269,0.00000092,0.0 0000311,-0.00000191,0.00000440,0.00000097,-0.00000257,0.00000681,0.000 00067,-0.00000123,0.00000477,-0.00000220,-0.00000144,0.00000191,-0.000 00305,-0.00002660,0.00003009,-0.00001088,0.00003544,-0.00003280,0.0000 1174,-0.00000372,0.00002647,-0.00000293,0.00001717,-0.00001203,-0.0000 0337,0.00000203,0.00000665,0.00000086,0.00000744,0.00000167,-0.0000041 7,0.00000462,0.00000088,-0.00000273,0.00000467,0.00000264,-0.00000523, 0.00000323,0.00000564,-0.00000396,0.00000250,0.00000342,0.00000018,-0. 00001404,-0.00000129,-0.00001523,0.00000036,-0.00000684,0.00000112\\\@ ALL OUR THINKING ABOUT NATURE MUST NECESSARILY MOVE IN CIRCLES OR SPIRALS; FOR WE CAN ONLY UNDERSTAND NATURE IF WE THINK ABOUT HER, AND WE CAN ONLY THINK BECAUSE OUR BRAIN IS BUILT IN ACCORDANCE WITH NATURE'S LAWS. -- TIMOTHY FERRIS, "GALAXIES" Job cpu time: 4 days 17 hours 13 minutes 7.7 seconds. File lengths (MBytes): RWF= 4201 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Wed May 24 13:27:20 2017.